~nickpapior/siesta/tddft-work : revision 645

10

reinit: -----------------------------------------------------------------------

11

reinit: System Label: sih_fire

12

reinit: -----------------------------------------------------------------------

13

Siesta Version: trunk-554

14

Architecture : x86_64-linux-gcc

15

Compiler flags: mpif90 -m64 -fPIC -O3 -ftree-vectorize -fexpensive-optimizations -funroll-loops -fprefetch-loop-arrays -fgraphite -fipa-icf -fipa-pure-const -march=native -fschedule-fusion -fselective-scheduling -fipa-sra -fipa-cp -fno-second-underscore -I/opt/zlib/1.2.8/gnu-6.1.0/include -I/opt/hdf5/1.8.16/gnu-6.1.0/include -I/opt/pnetcdf/1.7.0/gnu-6.1.0/include -I/opt/netcdf/4.4.0/gnu-6.1.0/include -I/opt/openmpi/1.10.2/gnu-6.1.0/include -I/opt/mumps/5.0.1/gnu-6.1.0/include

16

PP flags : -DSIESTA__FLOOK -DSIESTA__METIS -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DGRID_DP -DMPI_TIMING -DTRANSIESTA_TIMING -DTBTRANS_TIMING -DSIESTA__MUMPS -DNCDF_PARALLEL -DNCDF -DNCDF_4 -DSCALAPACK_DEBUG

17

Libraries : -lzmumps -lmumps_common -lpord -lparmetis -lmetis -L/opt/scalapack/204/gnu-6.1.0/lib -Wl,-rpath=/opt/scalapack/204/gnu-6.1.0/lib -lscalapack -L/opt/openblas/0.2.17/gnu-6.1.0/lib -Wl,-rpath=/opt/openblas/0.2.17/gnu-6.1.0/lib -lopenblas -L/home/nicpa/phd/esl/flook -lflookall -ldl -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -m64 -fPIC -O3 -ftree-vectorize -fexpensive-optimizations -funroll-loops -fprefetch-loop-arrays -fgraphite -fipa-icf -fipa-pure-const -march=native -fschedule-fusion -fselective-scheduling -fipa-sra -fipa-cp -fno-second-underscore -I/opt/zlib/1.2.8/gnu-6.1.0/include -I/opt/hdf5/1.8.16/gnu-6.1.0/include -I/opt/pnetcdf/1.7.0/gnu-6.1.0/include -I/opt/netcdf/4.4.0/gnu-6.1.0/include -I/opt/openmpi/1.10.2/gnu-6.1.0/include -I/opt/mumps/5.0.1/gnu-6.1.0/include

13

Siesta Version: siesta-4.1--731

14

Architecture : x86_64-linux-n-62-18-14

15

Compiler flags: mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto -fuse-linker-plugin

16

PP flags : -I/zdata/groups/common/nicpa/2016-oct/generic/build-tools/1.0/include -I/zdatta/groups/common/nicpa/2016-oct/generic/gmp/6.1.0/include -I/zdata/groups/common/nicpa/2016-oct/generic/mpfr/3.1.4/include -I/zdata/groups/common/nicpa/2016-oct/generic/mpc/1.0.3/include -I/zdata/groups/common/nicpa/2016-oct/generic/isl/0.16.1/include -I/zdata/groups/common/nicpa/2016-oct/generic/gcc/6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/generic/numactl/2.0.11/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/zlib/1.2.8/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/libxml2/2.9.4/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/hwloc/1.11.4/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/openmpi/2.0.1/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/hdf5/1.8.17/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/pnetcdf/1.7.0/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/netcdf/4.4.1/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/flook/0.7.0/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/parmetis/4.0.3/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/scalapack/204/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/openblas/0.2.19/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/mumps/5.0.2/gnu-6.2.0/include -I/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/fftw/3.3.5/gnu-6.2.0/include -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__METIS -DSIESTA__MUMPS -DTS_NOCHECKS -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DSIESTA__FLOOK

17

Libraries : -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmumps -lmumps_common -llpord -lparmetis -lmetis -lscalapack -lopenblas -lmetis -flto -fuse-linker-plugin -L/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/flook/0.7.0/gnu-6.2.0/lib -Wl,-rpath=/zdata/groups/common/nicpa/2016-oct/XeonE5-2665/flook/0.7.0/gnu-6.2.0/lib -lflookall -ldl

18

PARALLEL version

19

NetCDF support

20

NetCDF-4 support

21

NetCDF-4 MPI-IO support

22

METIS ordering support

23

24

* Running on 4 nodes in parallel

25

>> Start of run: 18-AUG-2016 9:10:46

24

* Running on 8 nodes in parallel

25

>> Start of run: 2-JUL-2017 12:00:55

26

27

initatom: Reading input for the pseudopotentials and atomic orbitals ----------

28

Species number: 1 Atomic number: 14 Label: Si

348

redata: Recompute H after scf cycle = F

349

redata: Mix DM in first SCF step = T

350

redata: Write Pulay info on disk = F

351

redata: Discard 1st Pulay DM after kick = F

352

351

redata: New DM Mixing Weight = 0.3000

353

352

redata: New DM Occupancy tolerance = 0.000000000001

354

353

redata: No kicks to SCF

356

355

redata: Require Harris convergence for SCF = F

357

356

redata: Harris energy tolerance for SCF = 0.000100 eV

358

357

redata: Require DM convergence for SCF = T

359

redata: DM tolerance for SCF = 0.001000

358

redata: DM tolerance for SCF = 0.0010

359

redata: Require EDM convergence for SCF = F

360

redata: EDM tolerance for SCF = 0.001000 eV

360

361

redata: Require H convergence for SCF = T

361

362

redata: Hamiltonian tolerance for SCF = 0.001000 eV

362

363

redata: Require (free) Energy convergence for SCF = F

380

381

mix.SCF: Linear mixing weight = 0.300000

381

382

mix.SCF: Mixing weight = 0.300000

382

383

mix.SCF: SVD condition = 0.1000E-07

383

redata: Save data in SIESTA.nc = F

384

redata: Save all siesta data in one NC = F

384

385

redata: ***********************************************************************

385

386

387

%block SCF.Mixers

387

Pulay

388

Pulay

388

389

%endblock SCF.Mixers

389

390

391

%block SCF.Mixer.Pulay

396

397

weight 0.3000

397

398

weight.linear 0.3000

398

399

history 3

399

restart 0

400

restart.save 1

401

402

# Continuation options

403

400

%endblock SCF.Mixer.Pulay

404

401

405

402

DM_history_depth set to zero for 'Harris' run

410

407

* ProcessorY, Blocksize: 2 24

411

408

412

409

413

* Orbital distribution balance (max,min): 72 48

410

* Orbital distribution balance (max,min): 48 24

414

411

415

412

Kpoints in: 1 . Kpoints trimmed: 1

416

413

436

433

outcell: Cell volume (Ang**3) : 1280.8241

437

434

<dSpData1D:S at geom step 1

438

435

<sparsity:sparsity for geom step 1

439

nrows_g=257 nrows=72 sparsity=.1267 nnzs=8368, refcount: 7>

440

<dData1D:(new from dSpData1D) n=8368, refcount: 1>

436

nrows_g=257 nrows=48 sparsity=.0845 nnzs=5584, refcount: 7>

437

<dData1D:(new from dSpData1D) n=5584, refcount: 1>

441

438

refcount: 1>

442

New_DM. Step: 1

439

new_DM -- step: 1

443

440

Initializing Density Matrix...

444

DM after filling with atomic data:

445

<dSpData2D:(DM initialized from atoms)

441

DM filled with atomic data:

442

<dSpData2D:DM initialized from atoms

446

443

<sparsity:sparsity for geom step 1

447

nrows_g=257 nrows=72 sparsity=.1267 nnzs=8368, refcount: 8>

448

<dData2D:(DMatomic) n=8368 m=1, refcount: 1>

444

nrows_g=257 nrows=48 sparsity=.0845 nnzs=5584, refcount: 8>

445

<dData2D:DM n=5584 m=1, refcount: 1>

449

446

refcount: 1>

447

448

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 21

450

449

New grid distribution: 1

451

1 1: 24 1: 12 1: 12

452

2 1: 24 1: 12 13: 24

453

3 1: 24 13: 24 1: 12

454

4 1: 24 13: 24 13: 24

450

1 1: 24 1: 12 1: 6

451

2 1: 24 1: 12 7: 12

452

3 1: 24 1: 12 13: 18

453

4 1: 24 1: 12 19: 24

454

5 1: 24 13: 24 1: 6

455

6 1: 24 13: 24 7: 12

456

7 1: 24 13: 24 13: 18

457

8 1: 24 13: 24 19: 24

455

458

456

459

InitMesh: MESH = 48 x 48 x 48 = 110592

457

460

InitMesh: (bp) = 24 x 24 x 24 = 13824

458

461

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

459

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

462

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

460

463

New grid distribution: 2

461

1 1: 24 1: 12 1: 12

462

2 1: 24 1: 12 13: 24

463

3 1: 24 13: 24 1: 12

464

4 1: 24 13: 24 13: 24

464

1 1: 12 13: 24 13: 24

465

2 13: 24 1: 12 1: 12

466

3 13: 24 1: 12 13: 24

467

4 13: 24 13: 24 1: 12

468

5 1: 12 1: 12 13: 24

469

6 1: 12 1: 12 1: 12

470

7 13: 24 13: 24 13: 24

471

8 1: 12 13: 24 1: 12

465

472

New grid distribution: 3

466

1 1: 24 1: 12 1: 12

467

2 1: 24 1: 12 13: 24

468

3 1: 24 13: 24 1: 12

469

4 1: 24 13: 24 13: 24

473

1 1: 12 13: 24 13: 24

474

2 13: 24 1: 12 1: 12

475

3 13: 24 1: 12 13: 24

476

4 13: 24 13: 24 1: 12

477

5 1: 12 1: 12 13: 24

478

6 1: 12 1: 12 1: 12

479

7 13: 24 13: 24 13: 24

480

8 1: 12 13: 24 1: 12

470

481

Setting up quadratic distribution...

471

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

472

PhiOnMesh: Number of (b)points on node 0 = 3456

473

PhiOnMesh: nlist on node 0 = 65244

474

rdiag-debug: Node=0, lwork= 39595>= lworkq= 39595, liwork= 1833>= liworkq= 1817

475

rdiag-debug: Node=1, lwork= 34937>= lworkq= 34937, liwork= 1833>= liworkq= 1817

476

rdiag-debug: Node=2, lwork= 34937>= lworkq= 34937, liwork= 1833>= liworkq= 1817

477

rdiag-debug: Node=3, lwork= 30857>= lworkq= 30857, liwork= 1833>= liworkq= 1817

482

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

483

PhiOnMesh: Number of (b)points on node 0 = 1728

484

PhiOnMesh: nlist on node 0 = 32731

478

485

479

486

stepf: Fermi-Dirac step function

480

487

481

488

siesta: Program's energy decomposition (eV):

482

siesta: Ebs = -1990.109940

489

siesta: Ebs = -1990.109942

483

490

siesta: Eions = 12205.375272

484

491

siesta: Ena = 3582.441728

485

492

siesta: Ekin = 2865.981919

489

496

siesta: DEna = -0.000036

490

497

siesta: DUscf = 0.000000

491

498

siesta: DUext = 0.000000

492

siesta: Exc = -2114.517639

499

siesta: Exc = -2114.517630

493

500

siesta: eta*DQ = 0.000000

494

501

siesta: Emadel = 0.000000

495

502

siesta: Emeta = 0.000000

496

503

siesta: Emolmec = 0.000000

497

504

siesta: Ekinion = 0.000000

498

siesta: Eharris = -6826.425189

499

siesta: Etot = -6722.605308

500

siesta: FreeEng = -6722.663515

501

502

siesta: Eharris(eV) = -6826.425189

503

504

505

siesta: Eharris(eV) = -6826.425189

506

507

timer: Routine,Calls,Time,% = IterSCF 1 0.156 21.55

505

siesta: Eharris = -6826.425202

506

siesta: Etot = -6722.605299

507

siesta: FreeEng = -6722.663506

508

509

siesta: Eharris(eV) = -6826.425202

510

511

512

siesta: Eharris(eV) = -6826.425202

513

514

timer: Routine,Calls,Time,% = IterSCF 1 0.059 16.86

515

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

516

Geom step, scf iteration, dmax: 1 1 0.904056

508

517

509

518

Using DM_out to compute the final energy and forces

519

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 21

510

520

511

521

siesta: E_KS - E_eggbox = -6823.9186

512

522

513

523

siesta: Atomic forces (eV/Ang):

514

524

----------------------------------------

515

Tot -0.000000 -0.000000 -0.000000

525

Tot 0.000000 0.000000 -0.000000

516

526

----------------------------------------

517

Max 9.204391

527

Max 9.204390

518

528

Res 1.616532 sqrt( Sum f_i^2 / 3N )

519

529

----------------------------------------

520

Max 9.204391 constrained

530

Max 9.204390 constrained

521

531

522

532

Stress-tensor-Voigt (kbar): -50.72 -50.72 -50.72 -14.06 -14.06 -14.06

523

533

(Free)E + p*V (eV/cell) -6783.4329

528

538

-0.008777 -0.031655 -0.008777

529

539

-0.008777 -0.008777 -0.031655

530

540

531

siesta: Pressure (static): 50.71670963 kBar

541

siesta: Pressure (static): 50.71668068 kBar

532

542

533

543

siesta: Stress tensor (total) (eV/Ang**3):

534

544

-0.031655 -0.008777 -0.008777

535

545

-0.008777 -0.031655 -0.008777

536

546

-0.008777 -0.008777 -0.031655

537

547

538

siesta: Pressure (total): 50.71670963 kBar

548

siesta: Pressure (total): 50.71668068 kBar

539

549

FIRE: istep, dt, firenpos, firealf, magv

540

550

FIRE: 1 2.5000 0 0.1000 0.0000

541

551

555

565

outcell: Cell volume (Ang**3) : 1280.8241

556

566

<dSpData1D:S at geom step 2

557

567

<sparsity:sparsity for geom step 2

558

nrows_g=257 nrows=72 sparsity=.1267 nnzs=8368, refcount: 7>

559

<dData1D:(new from dSpData1D) n=8368, refcount: 1>

568

nrows_g=257 nrows=48 sparsity=.0845 nnzs=5584, refcount: 7>

569

<dData1D:(new from dSpData1D) n=5584, refcount: 1>

560

570

refcount: 1>

561

New_DM. Step: 2

571

new_DM -- step: 2

562

572

Initializing Density Matrix...

563

DM after filling with atomic data:

564

<dSpData2D:(DM initialized from atoms)

573

DM filled with atomic data:

574

<dSpData2D:DM initialized from atoms

565

575

<sparsity:sparsity for geom step 2

566

nrows_g=257 nrows=72 sparsity=.1267 nnzs=8368, refcount: 8>

567

<dData2D:(DMatomic) n=8368 m=1, refcount: 1>

576

nrows_g=257 nrows=48 sparsity=.0845 nnzs=5584, refcount: 8>

577

<dData2D:DM n=5584 m=1, refcount: 1>

568

578

refcount: 1>

579

580

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 21

569

581

New grid distribution: 1

570

1 1: 24 1: 12 1: 12

571

2 1: 24 1: 12 13: 24

572

3 1: 24 13: 24 1: 12

573

4 1: 24 13: 24 13: 24

582

1 1: 24 1: 12 1: 6

583

2 1: 24 1: 12 7: 12

584

3 1: 24 1: 12 13: 18

585

4 1: 24 1: 12 19: 24

586

5 1: 24 13: 24 1: 6

587

6 1: 24 13: 24 7: 12

588

7 1: 24 13: 24 13: 18

589

8 1: 24 13: 24 19: 24

574

590

575

591

InitMesh: MESH = 48 x 48 x 48 = 110592

576

592

InitMesh: (bp) = 24 x 24 x 24 = 13824

577

593

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

578

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

594

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

579

595

New grid distribution: 2

580

1 1: 24 1: 12 1: 12

581

2 1: 24 1: 12 13: 24

582

3 1: 24 13: 24 1: 12

583

4 1: 24 13: 24 13: 24

596

1 1: 12 13: 24 13: 24

597

2 13: 24 1: 12 1: 12

598

3 13: 24 1: 12 13: 24

599

4 13: 24 13: 24 1: 12

600

5 1: 12 1: 12 13: 24

601

6 1: 12 1: 12 1: 12

602

7 13: 24 13: 24 13: 24

603

8 1: 12 13: 24 1: 12

584

604

New grid distribution: 3

585

1 1: 24 1: 12 1: 12

586

2 1: 24 1: 12 13: 24

587

3 1: 24 13: 24 1: 12

588

4 1: 24 13: 24 13: 24

605

1 1: 12 13: 24 13: 24

606

2 13: 24 1: 12 1: 12

607

3 13: 24 1: 12 13: 24

608

4 13: 24 13: 24 1: 12

609

5 1: 12 1: 12 13: 24

610

6 1: 12 1: 12 1: 12

611

7 13: 24 13: 24 13: 24

612

8 1: 12 13: 24 1: 12

589

613

Setting up quadratic distribution...

590

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

591

PhiOnMesh: Number of (b)points on node 0 = 3456

592

PhiOnMesh: nlist on node 0 = 65272

593

594

siesta: Eharris(eV) = -6828.956471

595

596

597

siesta: Eharris(eV) = -6828.956471

598

614

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

615

PhiOnMesh: Number of (b)points on node 0 = 1728

616

PhiOnMesh: nlist on node 0 = 32691

617

618

siesta: Eharris(eV) = -6828.956470

619

620

621

siesta: Eharris(eV) = -6828.956470

622

623

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

624

Geom step, scf iteration, dmax: 2 1 0.865591

599

625

600

626

Using DM_out to compute the final energy and forces

627

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 21

601

628

602

629

siesta: Atomic forces (eV/Ang):

603

630

----------------------------------------

604

Tot 0.000000 0.000000 -0.000000

631

Tot -0.000000 -0.000000 -0.000000

605

632

----------------------------------------

606

633

Max 6.004315

607

634

Res 1.054359 sqrt( Sum f_i^2 / 3N )

617

644

-0.006514 -0.031542 -0.006514

618

645

-0.006514 -0.006514 -0.031542

619

646

620

siesta: Pressure (static): 50.53622685 kBar

647

siesta: Pressure (static): 50.53622576 kBar

621

648

622

649

siesta: Stress tensor (total) (eV/Ang**3):

623

650

-0.031542 -0.006514 -0.006514

624

651

-0.006514 -0.031542 -0.006514

625

652

-0.006514 -0.006514 -0.031542

626

653

627

siesta: Pressure (total): 50.53622685 kBar

654

siesta: Pressure (total): 50.53622576 kBar

628

655

FIRE: istep, dt, firenpos, firealf, magv

629

656

FIRE: 2 2.5000 1 0.1000 0.0422

630

657

644

671

outcell: Cell volume (Ang**3) : 1280.8241

645

672

<dSpData1D:S at geom step 3

646

673

<sparsity:sparsity for geom step 3

647

nrows_g=257 nrows=72 sparsity=.1267 nnzs=8368, refcount: 7>

648

<dData1D:(new from dSpData1D) n=8368, refcount: 1>

674

nrows_g=257 nrows=48 sparsity=.0845 nnzs=5584, refcount: 7>

675

<dData1D:(new from dSpData1D) n=5584, refcount: 1>

649

676

refcount: 1>

650

New_DM. Step: 3

677

new_DM -- step: 3

651

678

Initializing Density Matrix...

652

DM after filling with atomic data:

653

<dSpData2D:(DM initialized from atoms)

679

DM filled with atomic data:

680

<dSpData2D:DM initialized from atoms

654

681

<sparsity:sparsity for geom step 3

655

nrows_g=257 nrows=72 sparsity=.1267 nnzs=8368, refcount: 8>

656

<dData2D:(DMatomic) n=8368 m=1, refcount: 1>

682

nrows_g=257 nrows=48 sparsity=.0845 nnzs=5584, refcount: 8>

683

<dData2D:DM n=5584 m=1, refcount: 1>

657

684

refcount: 1>

685

686

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 21

658

687

New grid distribution: 1

659

1 1: 24 1: 12 1: 12

660

2 1: 24 1: 12 13: 24

661

3 1: 24 13: 24 1: 12

662

4 1: 24 13: 24 13: 24

688

1 1: 24 1: 12 1: 6

689

2 1: 24 1: 12 7: 12

690

3 1: 24 1: 12 13: 18

691

4 1: 24 1: 12 19: 24

692

5 1: 24 13: 24 1: 6

693

6 1: 24 13: 24 7: 12

694

7 1: 24 13: 24 13: 18

695

8 1: 24 13: 24 19: 24

663

696

664

697

InitMesh: MESH = 48 x 48 x 48 = 110592

665

698

InitMesh: (bp) = 24 x 24 x 24 = 13824

666

699

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

667

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

700

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

668

701

New grid distribution: 2

669

1 1: 24 1: 12 1: 12

670

2 1: 24 1: 12 13: 24

671

3 1: 24 13: 24 1: 12

672

4 1: 24 13: 24 13: 24

702

1 1: 12 13: 24 13: 24

703

2 13: 24 1: 12 1: 12

704

3 13: 24 1: 12 13: 24

705

4 13: 24 13: 24 1: 12

706

5 1: 12 1: 12 13: 24

707

6 1: 12 1: 12 1: 12

708

7 13: 24 13: 24 13: 24

709

8 1: 12 13: 24 1: 12

673

710

New grid distribution: 3

674

1 1: 24 1: 12 1: 12

675

2 1: 24 1: 12 13: 24

676

3 1: 24 13: 24 1: 12

677

4 1: 24 13: 24 13: 24

711

1 1: 12 13: 24 13: 24

712

2 13: 24 1: 12 1: 12

713

3 13: 24 1: 12 13: 24

714

4 13: 24 13: 24 1: 12

715

5 1: 12 1: 12 13: 24

716

6 1: 12 1: 12 1: 12

717

7 13: 24 13: 24 13: 24

718

8 1: 12 13: 24 1: 12

678

719

Setting up quadratic distribution...

679

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

680

PhiOnMesh: Number of (b)points on node 0 = 3456

681

PhiOnMesh: nlist on node 0 = 65296

682

683

siesta: Eharris(eV) = -6829.957756

684

685

686

siesta: Eharris(eV) = -6829.957756

687

720

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

721

PhiOnMesh: Number of (b)points on node 0 = 1728

722

PhiOnMesh: nlist on node 0 = 32663

723

724

siesta: Eharris(eV) = -6829.957756

725

726

727

siesta: Eharris(eV) = -6829.957756

728

729

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

730

Geom step, scf iteration, dmax: 3 1 0.867993

688

731

689

732

Using DM_out to compute the final energy and forces

733

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 21

690

734

691

735

siesta: Atomic forces (eV/Ang):

692

736

----------------------------------------

693

Tot -0.000000 0.000000 -0.000000

737

Tot -0.000000 -0.000000 -0.000000

694

738

----------------------------------------

695

739

Max 4.526075

696

740

Res 0.795926 sqrt( Sum f_i^2 / 3N )

706

750

-0.005330 -0.031323 -0.005330

707

751

-0.005330 -0.005330 -0.031323

708

752

709

siesta: Pressure (static): 50.18596309 kBar

753

siesta: Pressure (static): 50.18596467 kBar

710

754

711

755

siesta: Stress tensor (total) (eV/Ang**3):

712

756

-0.031592 -0.005599 -0.005599

713

757

-0.005599 -0.031592 -0.005599

714

758

-0.005599 -0.005599 -0.031592

715

759

716

siesta: Pressure (total): 50.61671309 kBar

760

siesta: Pressure (total): 50.61671465 kBar

717

761

FIRE: istep, dt, firenpos, firealf, magv

718

762

FIRE: 3 2.5000 2 0.1000 0.0714

719

763

733

777

outcell: Cell volume (Ang**3) : 1280.8241

734

778

<dSpData1D:S at geom step 4

735

779

<sparsity:sparsity for geom step 4

736

nrows_g=257 nrows=72 sparsity=.1272 nnzs=8400, refcount: 7>

737

<dData1D:(new from dSpData1D) n=8400, refcount: 1>

780

nrows_g=257 nrows=48 sparsity=.0845 nnzs=5584, refcount: 7>

781

<dData1D:(new from dSpData1D) n=5584, refcount: 1>

738

782

refcount: 1>

739

New_DM. Step: 4

783

new_DM -- step: 4

740

784

Initializing Density Matrix...

741

DM after filling with atomic data:

742

<dSpData2D:(DM initialized from atoms)

785

DM filled with atomic data:

786

<dSpData2D:DM initialized from atoms

743

787

<sparsity:sparsity for geom step 4

744

nrows_g=257 nrows=72 sparsity=.1272 nnzs=8400, refcount: 8>

745

<dData2D:(DMatomic) n=8400 m=1, refcount: 1>

788

nrows_g=257 nrows=48 sparsity=.0845 nnzs=5584, refcount: 8>

789

<dData2D:DM n=5584 m=1, refcount: 1>

746

790

refcount: 1>

791

792

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

747

793

New grid distribution: 1

748

1 1: 24 1: 12 1: 12

749

2 1: 24 1: 12 13: 24

750

3 1: 24 13: 24 1: 12

751

4 1: 24 13: 24 13: 24

794

1 1: 24 1: 12 1: 6

795

2 1: 24 1: 12 7: 12

796

3 1: 24 1: 12 13: 18

797

4 1: 24 1: 12 19: 24

798

5 1: 24 13: 24 1: 6

799

6 1: 24 13: 24 7: 12

800

7 1: 24 13: 24 13: 18

801

8 1: 24 13: 24 19: 24

752

802

753

803

InitMesh: MESH = 48 x 48 x 48 = 110592

754

804

InitMesh: (bp) = 24 x 24 x 24 = 13824

755

805

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

756

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

806

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

757

807

New grid distribution: 2

758

1 1: 24 1: 12 1: 12

759

2 1: 24 1: 12 13: 24

760

3 1: 24 13: 24 1: 12

761

4 1: 24 13: 24 13: 24

808

1 1: 12 13: 24 13: 24

809

2 13: 24 1: 12 1: 12

810

3 13: 24 1: 12 13: 24

811

4 13: 24 13: 24 1: 12

812

5 1: 12 1: 12 13: 24

813

6 1: 12 1: 12 1: 12

814

7 13: 24 13: 24 13: 24

815

8 1: 12 13: 24 1: 12

762

816

New grid distribution: 3

763

1 1: 24 1: 12 1: 12

764

2 1: 24 1: 12 13: 24

765

3 1: 24 13: 24 1: 12

766

4 1: 24 13: 24 13: 24

817

1 1: 12 13: 24 13: 24

818

2 13: 24 1: 12 1: 12

819

3 13: 24 1: 12 13: 24

820

4 13: 24 13: 24 1: 12

821

5 1: 12 1: 12 13: 24

822

6 1: 12 1: 12 1: 12

823

7 13: 24 13: 24 13: 24

824

8 1: 12 13: 24 1: 12

767

825

Setting up quadratic distribution...

768

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

769

PhiOnMesh: Number of (b)points on node 0 = 3456

770

PhiOnMesh: nlist on node 0 = 65340

771

772

siesta: Eharris(eV) = -6830.950066

773

774

775

siesta: Eharris(eV) = -6830.950066

776

826

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

827

PhiOnMesh: Number of (b)points on node 0 = 1728

828

PhiOnMesh: nlist on node 0 = 32635

829

830

siesta: Eharris(eV) = -6830.950067

831

832

833

siesta: Eharris(eV) = -6830.950067

834

835

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

836

Geom step, scf iteration, dmax: 4 1 0.875226

777

837

778

838

Using DM_out to compute the final energy and forces

839

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

779

840

780

841

siesta: Atomic forces (eV/Ang):

781

842

----------------------------------------

782

Tot -0.000000 0.000000 -0.000000

843

Tot 0.000000 0.000000 -0.000000

783

844

----------------------------------------

784

845

Max 2.832778

785

Res 0.506289 sqrt( Sum f_i^2 / 3N )

846

Res 0.506290 sqrt( Sum f_i^2 / 3N )

786

847

----------------------------------------

787

848

Max 2.832778 constrained

788

849

795

856

-0.003780 -0.030883 -0.003780

796

857

-0.003780 -0.003780 -0.030883

797

858

798

siesta: Pressure (static): 49.48109687 kBar

859

siesta: Pressure (static): 49.48110211 kBar

799

860

800

861

siesta: Stress tensor (total) (eV/Ang**3):

801

862

-0.031653 -0.004548 -0.004548

802

863

-0.004548 -0.031653 -0.004548

803

864

-0.004548 -0.004548 -0.031653

804

865

805

siesta: Pressure (total): 50.71442513 kBar

866

siesta: Pressure (total): 50.71443036 kBar

806

867

FIRE: istep, dt, firenpos, firealf, magv

807

868

FIRE: 4 2.5000 3 0.1000 0.0918

808

869

822

883

outcell: Cell volume (Ang**3) : 1280.8241

823

884

<dSpData1D:S at geom step 5

824

885

<sparsity:sparsity for geom step 5

825

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

826

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

886

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

887

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

827

888

refcount: 1>

828

New_DM. Step: 5

889

new_DM -- step: 5

829

890

Initializing Density Matrix...

830

DM after filling with atomic data:

831

<dSpData2D:(DM initialized from atoms)

891

DM filled with atomic data:

892

<dSpData2D:DM initialized from atoms

832

893

<sparsity:sparsity for geom step 5

833

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

834

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

894

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

895

<dData2D:DM n=5616 m=1, refcount: 1>

835

896

refcount: 1>

897

898

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

836

899

New grid distribution: 1

837

1 1: 24 1: 12 1: 12

838

2 1: 24 1: 12 13: 24

839

3 1: 24 13: 24 1: 12

840

4 1: 24 13: 24 13: 24

900

1 1: 24 1: 12 1: 6

901

2 1: 24 1: 12 7: 12

902

3 1: 24 1: 12 13: 18

903

4 1: 24 1: 12 19: 24

904

5 1: 24 13: 24 1: 6

905

6 1: 24 13: 24 7: 12

906

7 1: 24 13: 24 13: 18

907

8 1: 24 13: 24 19: 24

841

908

842

909

InitMesh: MESH = 48 x 48 x 48 = 110592

843

910

InitMesh: (bp) = 24 x 24 x 24 = 13824

844

911

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

845

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

912

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

846

913

New grid distribution: 2

847

1 1: 24 1: 12 1: 12

848

2 1: 24 1: 12 13: 24

849

3 1: 24 13: 24 1: 12

850

4 1: 24 13: 24 13: 24

914

1 1: 12 13: 24 13: 24

915

2 13: 24 1: 12 1: 12

916

3 13: 24 1: 12 13: 24

917

4 13: 24 13: 24 1: 12

918

5 1: 12 1: 12 13: 24

919

6 1: 12 1: 12 1: 12

920

7 13: 24 13: 24 13: 24

921

8 1: 12 13: 24 1: 12

851

922

New grid distribution: 3

852

1 1: 24 1: 12 1: 12

853

2 1: 24 1: 12 13: 24

854

3 1: 24 13: 24 1: 12

855

4 1: 24 13: 24 13: 24

923

1 1: 12 13: 24 13: 24

924

2 13: 24 1: 12 1: 12

925

3 13: 24 1: 12 13: 24

926

4 13: 24 13: 24 1: 12

927

5 1: 12 1: 12 13: 24

928

6 1: 12 1: 12 1: 12

929

7 13: 24 13: 24 13: 24

930

8 1: 12 13: 24 1: 12

856

931

Setting up quadratic distribution...

857

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

858

PhiOnMesh: Number of (b)points on node 0 = 3456

859

PhiOnMesh: nlist on node 0 = 65276

860

861

siesta: Eharris(eV) = -6831.617900

862

863

864

siesta: Eharris(eV) = -6831.617900

865

932

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

933

PhiOnMesh: Number of (b)points on node 0 = 1728

934

PhiOnMesh: nlist on node 0 = 32555

935

936

siesta: Eharris(eV) = -6831.617899

937

938

939

siesta: Eharris(eV) = -6831.617899

940

941

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

942

Geom step, scf iteration, dmax: 5 1 0.885098

866

943

867

944

Using DM_out to compute the final energy and forces

945

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

868

946

869

947

siesta: Atomic forces (eV/Ang):

870

948

----------------------------------------

871

Tot -0.000000 0.000000 -0.000000

949

Tot -0.000000 0.000000 0.000000

872

950

----------------------------------------

873

951

Max 1.311439

874

952

Res 0.269818 sqrt( Sum f_i^2 / 3N )

884

962

-0.002180 -0.030646 -0.002180

885

963

-0.002180 -0.002180 -0.030646

886

964

887

siesta: Pressure (static): 49.10052015 kBar

965

siesta: Pressure (static): 49.10052029 kBar

888

966

889

967

siesta: Stress tensor (total) (eV/Ang**3):

890

968

-0.031917 -0.003446 -0.003446

891

969

-0.003446 -0.031917 -0.003446

892

970

-0.003446 -0.003446 -0.031917

893

971

894

siesta: Pressure (total): 51.13718254 kBar

972

siesta: Pressure (total): 51.13718269 kBar

895

973

FIRE: istep, dt, firenpos, firealf, magv

896

974

FIRE: 5 2.5000 4 0.1000 0.1034

897

975

911

989

outcell: Cell volume (Ang**3) : 1280.8241

912

990

<dSpData1D:S at geom step 6

913

991

<sparsity:sparsity for geom step 6

914

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

915

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

992

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

993

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

916

994

refcount: 1>

917

New_DM. Step: 6

995

new_DM -- step: 6

918

996

Initializing Density Matrix...

919

DM after filling with atomic data:

920

<dSpData2D:(DM initialized from atoms)

997

DM filled with atomic data:

998

<dSpData2D:DM initialized from atoms

921

999

<sparsity:sparsity for geom step 6

922

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

923

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

1000

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

1001

<dData2D:DM n=5616 m=1, refcount: 1>

924

1002

refcount: 1>

1003

1004

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

925

1005

New grid distribution: 1

926

1 1: 24 1: 12 1: 12

927

2 1: 24 1: 12 13: 24

928

3 1: 24 13: 24 1: 12

929

4 1: 24 13: 24 13: 24

1006

1 1: 24 1: 12 1: 6

1007

2 1: 24 1: 12 7: 12

1008

3 1: 24 1: 12 13: 18

1009

4 1: 24 1: 12 19: 24

1010

5 1: 24 13: 24 1: 6

1011

6 1: 24 13: 24 7: 12

1012

7 1: 24 13: 24 13: 18

1013

8 1: 24 13: 24 19: 24

930

1014

931

1015

InitMesh: MESH = 48 x 48 x 48 = 110592

932

1016

InitMesh: (bp) = 24 x 24 x 24 = 13824

933

1017

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

934

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1018

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

935

1019

New grid distribution: 2

936

1 1: 24 1: 12 1: 12

937

2 1: 24 1: 12 13: 24

938

3 1: 24 13: 24 1: 12

939

4 1: 24 13: 24 13: 24

1020

1 1: 12 13: 24 13: 24

1021

2 13: 24 1: 12 1: 12

1022

3 13: 24 1: 12 13: 24

1023

4 13: 24 13: 24 1: 12

1024

5 1: 12 1: 12 13: 24

1025

6 1: 12 1: 12 1: 12

1026

7 13: 24 13: 24 13: 24

1027

8 1: 12 13: 24 1: 12

940

1028

New grid distribution: 3

941

1 1: 24 1: 12 1: 12

942

2 1: 24 1: 12 13: 24

943

3 1: 24 13: 24 1: 12

944

4 1: 24 13: 24 13: 24

1029

1 1: 12 13: 24 13: 24

1030

2 13: 24 1: 12 1: 12

1031

3 13: 24 1: 12 13: 24

1032

4 13: 24 13: 24 1: 12

1033

5 1: 12 1: 12 13: 24

1034

6 1: 12 1: 12 1: 12

1035

7 13: 24 13: 24 13: 24

1036

8 1: 12 13: 24 1: 12

945

1037

Setting up quadratic distribution...

946

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

947

PhiOnMesh: Number of (b)points on node 0 = 3456

948

PhiOnMesh: nlist on node 0 = 65324

949

950

siesta: Eharris(eV) = -6831.908662

951

952

953

siesta: Eharris(eV) = -6831.908662

954

1038

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

1039

PhiOnMesh: Number of (b)points on node 0 = 1728

1040

PhiOnMesh: nlist on node 0 = 32471

1041

1042

siesta: Eharris(eV) = -6831.908661

1043

1044

1045

siesta: Eharris(eV) = -6831.908661

1046

1047

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

1048

Geom step, scf iteration, dmax: 6 1 0.886189

955

1049

956

1050

Using DM_out to compute the final energy and forces

1051

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

957

1052

958

1053

siesta: Atomic forces (eV/Ang):

959

1054

----------------------------------------

960

Tot -0.000000 -0.000000 -0.000000

1055

Tot 0.000000 0.000000 0.000000

961

1056

----------------------------------------

962

1057

Max 0.570688

963

1058

Res 0.171253 sqrt( Sum f_i^2 / 3N )

973

1068

-0.000928 -0.030614 -0.000928

974

1069

-0.000928 -0.000928 -0.030614

975

1070

976

siesta: Pressure (static): 49.04910163 kBar

1071

siesta: Pressure (static): 49.04909939 kBar

977

1072

978

1073

siesta: Stress tensor (total) (eV/Ang**3):

979

1074

-0.032198 -0.002483 -0.002483

980

1075

-0.002483 -0.032198 -0.002483

981

1076

-0.002483 -0.002483 -0.032198

982

1077

983

siesta: Pressure (total): 51.58765875 kBar

1078

siesta: Pressure (total): 51.58765654 kBar

984

1079

FIRE: istep, dt, firenpos, firealf, magv

985

1080

FIRE: 6 2.5000 5 0.1000 0.1072

986

1081

1000

1095

outcell: Cell volume (Ang**3) : 1280.8241

1001

1096

<dSpData1D:S at geom step 7

1002

1097

<sparsity:sparsity for geom step 7

1003

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

1004

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

1098

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

1099

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

1005

1100

refcount: 1>

1006

New_DM. Step: 7

1101

new_DM -- step: 7

1007

1102

Initializing Density Matrix...

1008

DM after filling with atomic data:

1009

<dSpData2D:(DM initialized from atoms)

1103

DM filled with atomic data:

1104

<dSpData2D:DM initialized from atoms

1010

1105

<sparsity:sparsity for geom step 7

1011

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

1012

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

1106

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

1107

<dData2D:DM n=5616 m=1, refcount: 1>

1013

1108

refcount: 1>

1109

1110

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1014

1111

New grid distribution: 1

1015

1 1: 24 1: 12 1: 12

1016

2 1: 24 1: 12 13: 24

1017

3 1: 24 13: 24 1: 12

1018

4 1: 24 13: 24 13: 24

1112

1 1: 24 1: 12 1: 6

1113

2 1: 24 1: 12 7: 12

1114

3 1: 24 1: 12 13: 18

1115

4 1: 24 1: 12 19: 24

1116

5 1: 24 13: 24 1: 6

1117

6 1: 24 13: 24 7: 12

1118

7 1: 24 13: 24 13: 18

1119

8 1: 24 13: 24 19: 24

1019

1120

1020

1121

InitMesh: MESH = 48 x 48 x 48 = 110592

1021

1122

InitMesh: (bp) = 24 x 24 x 24 = 13824

1022

1123

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

1023

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1124

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

1024

1125

New grid distribution: 2

1025

1 1: 24 1: 12 1: 12

1026

2 1: 24 1: 12 13: 24

1027

3 1: 24 13: 24 1: 12

1028

4 1: 24 13: 24 13: 24

1126

1 1: 12 13: 24 13: 24

1127

2 13: 24 1: 12 1: 12

1128

3 13: 24 1: 12 13: 24

1129

4 13: 24 13: 24 1: 12

1130

5 1: 12 1: 12 13: 24

1131

6 1: 12 1: 12 1: 12

1132

7 13: 24 13: 24 13: 24

1133

8 1: 12 13: 24 1: 12

1029

1134

New grid distribution: 3

1030

1 1: 24 1: 12 1: 12

1031

2 1: 24 1: 12 13: 24

1032

3 1: 24 13: 24 1: 12

1033

4 1: 24 13: 24 13: 24

1135

1 1: 12 13: 24 13: 24

1136

2 13: 24 1: 12 1: 12

1137

3 13: 24 1: 12 13: 24

1138

4 13: 24 13: 24 1: 12

1139

5 1: 12 1: 12 13: 24

1140

6 1: 12 1: 12 1: 12

1141

7 13: 24 13: 24 13: 24

1142

8 1: 12 13: 24 1: 12

1034

1143

Setting up quadratic distribution...

1035

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1036

PhiOnMesh: Number of (b)points on node 0 = 3456

1037

PhiOnMesh: nlist on node 0 = 65344

1038

1039

siesta: Eharris(eV) = -6831.933219

1040

1041

1042

siesta: Eharris(eV) = -6831.933219

1043

1144

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

1145

PhiOnMesh: Number of (b)points on node 0 = 1728

1146

PhiOnMesh: nlist on node 0 = 32451

1147

1148

siesta: Eharris(eV) = -6831.933218

1149

1150

1151

siesta: Eharris(eV) = -6831.933218

1152

1153

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

1154

Geom step, scf iteration, dmax: 7 1 0.873773

1044

1155

1045

1156

Using DM_out to compute the final energy and forces

1157

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1046

1158

1047

1159

siesta: Atomic forces (eV/Ang):

1048

1160

----------------------------------------

1049

Tot -0.000000 0.000000 0.000000

1161

Tot 0.000000 0.000000 0.000000

1050

1162

----------------------------------------

1051

1163

Max 0.506810

1052

1164

Res 0.175920 sqrt( Sum f_i^2 / 3N )

1062

1174

-0.000404 -0.030604 -0.000404

1063

1175

-0.000404 -0.000404 -0.030604

1064

1176

1065

siesta: Pressure (static): 49.03288665 kBar

1177

siesta: Pressure (static): 49.03288713 kBar

1066

1178

1067

1179

siesta: Stress tensor (total) (eV/Ang**3):

1068

1180

-0.032140 -0.001815 -0.001815

1069

1181

-0.001815 -0.032140 -0.001815

1070

1182

-0.001815 -0.001815 -0.032140

1071

1183

1072

siesta: Pressure (total): 51.49406096 kBar

1184

siesta: Pressure (total): 51.49406150 kBar

1073

1185

FIRE: istep, dt, firenpos, firealf, magv

1074

1186

FIRE: 7 1.2500 0 0.1000 0.0000

1075

1187

1089

1201

outcell: Cell volume (Ang**3) : 1280.8241

1090

1202

<dSpData1D:S at geom step 8

1091

1203

<sparsity:sparsity for geom step 8

1092

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

1093

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

1204

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

1205

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

1094

1206

refcount: 1>

1095

New_DM. Step: 8

1207

new_DM -- step: 8

1096

1208

Initializing Density Matrix...

1097

DM after filling with atomic data:

1098

<dSpData2D:(DM initialized from atoms)

1209

DM filled with atomic data:

1210

<dSpData2D:DM initialized from atoms

1099

1211

<sparsity:sparsity for geom step 8

1100

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

1101

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

1212

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

1213

<dData2D:DM n=5616 m=1, refcount: 1>

1102

1214

refcount: 1>

1215

1216

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1103

1217

New grid distribution: 1

1104

1 1: 24 1: 12 1: 12

1105

2 1: 24 1: 12 13: 24

1106

3 1: 24 13: 24 1: 12

1107

4 1: 24 13: 24 13: 24

1218

1 1: 24 1: 12 1: 6

1219

2 1: 24 1: 12 7: 12

1220

3 1: 24 1: 12 13: 18

1221

4 1: 24 1: 12 19: 24

1222

5 1: 24 13: 24 1: 6

1223

6 1: 24 13: 24 7: 12

1224

7 1: 24 13: 24 13: 18

1225

8 1: 24 13: 24 19: 24

1108

1226

1109

1227

InitMesh: MESH = 48 x 48 x 48 = 110592

1110

1228

InitMesh: (bp) = 24 x 24 x 24 = 13824

1111

1229

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

1112

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1230

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

1113

1231

New grid distribution: 2

1114

1 1: 24 1: 12 1: 12

1115

2 1: 24 1: 12 13: 24

1116

3 1: 24 13: 24 1: 12

1117

4 1: 24 13: 24 13: 24

1232

1 1: 12 13: 24 13: 24

1233

2 13: 24 1: 12 1: 12

1234

3 13: 24 1: 12 13: 24

1235

4 13: 24 13: 24 1: 12

1236

5 1: 12 1: 12 13: 24

1237

6 1: 12 1: 12 1: 12

1238

7 13: 24 13: 24 13: 24

1239

8 1: 12 13: 24 1: 12

1118

1240

New grid distribution: 3

1119

1 1: 24 1: 12 1: 12

1120

2 1: 24 1: 12 13: 24

1121

3 1: 24 13: 24 1: 12

1122

4 1: 24 13: 24 13: 24

1241

1 1: 12 13: 24 13: 24

1242

2 13: 24 1: 12 1: 12

1243

3 13: 24 1: 12 13: 24

1244

4 13: 24 13: 24 1: 12

1245

5 1: 12 1: 12 13: 24

1246

6 1: 12 1: 12 1: 12

1247

7 13: 24 13: 24 13: 24

1248

8 1: 12 13: 24 1: 12

1123

1249

Setting up quadratic distribution...

1124

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1125

PhiOnMesh: Number of (b)points on node 0 = 3456

1126

PhiOnMesh: nlist on node 0 = 65344

1127

1128

siesta: Eharris(eV) = -6831.942130

1129

1130

1131

siesta: Eharris(eV) = -6831.942130

1132

1250

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

1251

PhiOnMesh: Number of (b)points on node 0 = 1728

1252

PhiOnMesh: nlist on node 0 = 32451

1253

1254

siesta: Eharris(eV) = -6831.942130

1255

1256

1257

siesta: Eharris(eV) = -6831.942130

1258

1259

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

1260

Geom step, scf iteration, dmax: 8 1 0.872744

1133

1261

1134

1262

Using DM_out to compute the final energy and forces

1263

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1135

1264

1136

1265

siesta: Atomic forces (eV/Ang):

1137

1266

----------------------------------------

1138

Tot -0.000000 0.000000 -0.000000

1267

Tot -0.000000 -0.000000 0.000000

1139

1268

----------------------------------------

1140

1269

Max 0.493405

1141

1270

Res 0.171222 sqrt( Sum f_i^2 / 3N )

1151

1280

-0.000447 -0.030597 -0.000447

1152

1281

-0.000447 -0.000447 -0.030597

1153

1282

1154

siesta: Pressure (static): 49.02226462 kBar

1283

siesta: Pressure (static): 49.02226445 kBar

1155

1284

1156

1285

siesta: Stress tensor (total) (eV/Ang**3):

1157

1286

-0.030597 -0.000447 -0.000447

1158

1287

-0.000447 -0.030597 -0.000447

1159

1288

-0.000447 -0.000447 -0.030597

1160

1289

1161

siesta: Pressure (total): 49.02226462 kBar

1290

siesta: Pressure (total): 49.02226445 kBar

1162

1291

FIRE: istep, dt, firenpos, firealf, magv

1163

1292

FIRE: 8 1.2500 1 0.1000 0.0027

1164

1293

1178

1307

outcell: Cell volume (Ang**3) : 1280.8241

1179

1308

<dSpData1D:S at geom step 9

1180

1309

<sparsity:sparsity for geom step 9

1181

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

1182

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

1310

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

1311

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

1183

1312

refcount: 1>

1184

New_DM. Step: 9

1313

new_DM -- step: 9

1185

1314

Initializing Density Matrix...

1186

DM after filling with atomic data:

1187

<dSpData2D:(DM initialized from atoms)

1315

DM filled with atomic data:

1316

<dSpData2D:DM initialized from atoms

1188

1317

<sparsity:sparsity for geom step 9

1189

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

1190

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

1318

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

1319

<dData2D:DM n=5616 m=1, refcount: 1>

1191

1320

refcount: 1>

1321

1322

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1192

1323

New grid distribution: 1

1193

1 1: 24 1: 12 1: 12

1194

2 1: 24 1: 12 13: 24

1195

3 1: 24 13: 24 1: 12

1196

4 1: 24 13: 24 13: 24

1324

1 1: 24 1: 12 1: 6

1325

2 1: 24 1: 12 7: 12

1326

3 1: 24 1: 12 13: 18

1327

4 1: 24 1: 12 19: 24

1328

5 1: 24 13: 24 1: 6

1329

6 1: 24 13: 24 7: 12

1330

7 1: 24 13: 24 13: 18

1331

8 1: 24 13: 24 19: 24

1197

1332

1198

1333

InitMesh: MESH = 48 x 48 x 48 = 110592

1199

1334

InitMesh: (bp) = 24 x 24 x 24 = 13824

1200

1335

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

1201

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1336

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

1202

1337

New grid distribution: 2

1203

1 1: 24 1: 12 1: 12

1204

2 1: 24 1: 12 13: 24

1205

3 1: 24 13: 24 1: 12

1206

4 1: 24 13: 24 13: 24

1338

1 1: 12 13: 24 13: 24

1339

2 13: 24 1: 12 1: 12

1340

3 13: 24 1: 12 13: 24

1341

4 13: 24 13: 24 1: 12

1342

5 1: 12 1: 12 13: 24

1343

6 1: 12 1: 12 1: 12

1344

7 13: 24 13: 24 13: 24

1345

8 1: 12 13: 24 1: 12

1207

1346

New grid distribution: 3

1208

1 1: 24 1: 12 1: 12

1209

2 1: 24 1: 12 13: 24

1210

3 1: 24 13: 24 1: 12

1211

4 1: 24 13: 24 13: 24

1347

1 1: 12 13: 24 13: 24

1348

2 13: 24 1: 12 1: 12

1349

3 13: 24 1: 12 13: 24

1350

4 13: 24 13: 24 1: 12

1351

5 1: 12 1: 12 13: 24

1352

6 1: 12 1: 12 1: 12

1353

7 13: 24 13: 24 13: 24

1354

8 1: 12 13: 24 1: 12

1212

1355

Setting up quadratic distribution...

1213

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1214

PhiOnMesh: Number of (b)points on node 0 = 3456

1215

PhiOnMesh: nlist on node 0 = 65344

1216

1217

siesta: Eharris(eV) = -6831.948527

1218

1219

1220

siesta: Eharris(eV) = -6831.948527

1221

1356

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

1357

PhiOnMesh: Number of (b)points on node 0 = 1728

1358

PhiOnMesh: nlist on node 0 = 32451

1359

1360

siesta: Eharris(eV) = -6831.948527

1361

1362

1363

siesta: Eharris(eV) = -6831.948527

1364

1365

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

1366

Geom step, scf iteration, dmax: 9 1 0.872656

1222

1367

1223

1368

Using DM_out to compute the final energy and forces

1369

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1224

1370

1225

1371

siesta: Atomic forces (eV/Ang):

1226

1372

----------------------------------------

1227

Tot -0.000000 -0.000000 -0.000000

1373

Tot -0.000000 -0.000000 0.000000

1228

1374

----------------------------------------

1229

1375

Max 0.478950

1230

1376

Res 0.167371 sqrt( Sum f_i^2 / 3N )

1240

1386

-0.000489 -0.030605 -0.000489

1241

1387

-0.000489 -0.000489 -0.030605

1242

1388

1243

siesta: Pressure (static): 49.03491838 kBar

1389

siesta: Pressure (static): 49.03491705 kBar

1244

1390

1245

1391

siesta: Stress tensor (total) (eV/Ang**3):

1246

1392

-0.030606 -0.000489 -0.000489

1247

1393

-0.000489 -0.030606 -0.000489

1248

1394

-0.000489 -0.000489 -0.030606

1249

1395

1250

siesta: Pressure (total): 49.03673830 kBar

1396

siesta: Pressure (total): 49.03673697 kBar

1251

1397

FIRE: istep, dt, firenpos, firealf, magv

1252

1398

FIRE: 9 1.2500 2 0.1000 0.0054

1253

1399

1267

1413

outcell: Cell volume (Ang**3) : 1280.8241

1268

1414

<dSpData1D:S at geom step 10

1269

1415

<sparsity:sparsity for geom step 10

1270

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

1271

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

1416

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

1417

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

1272

1418

refcount: 1>

1273

New_DM. Step: 10

1419

new_DM -- step: 10

1274

1420

Initializing Density Matrix...

1275

DM after filling with atomic data:

1276

<dSpData2D:(DM initialized from atoms)

1421

DM filled with atomic data:

1422

<dSpData2D:DM initialized from atoms

1277

1423

<sparsity:sparsity for geom step 10

1278

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

1279

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

1424

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

1425

<dData2D:DM n=5616 m=1, refcount: 1>

1280

1426

refcount: 1>

1427

1428

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1281

1429

New grid distribution: 1

1282

1 1: 24 1: 12 1: 12

1283

2 1: 24 1: 12 13: 24

1284

3 1: 24 13: 24 1: 12

1285

4 1: 24 13: 24 13: 24

1430

1 1: 24 1: 12 1: 6

1431

2 1: 24 1: 12 7: 12

1432

3 1: 24 1: 12 13: 18

1433

4 1: 24 1: 12 19: 24

1434

5 1: 24 13: 24 1: 6

1435

6 1: 24 13: 24 7: 12

1436

7 1: 24 13: 24 13: 18

1437

8 1: 24 13: 24 19: 24

1286

1438

1287

1439

InitMesh: MESH = 48 x 48 x 48 = 110592

1288

1440

InitMesh: (bp) = 24 x 24 x 24 = 13824

1289

1441

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

1290

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1442

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

1291

1443

New grid distribution: 2

1292

1 1: 24 1: 12 1: 12

1293

2 1: 24 1: 12 13: 24

1294

3 1: 24 13: 24 1: 12

1295

4 1: 24 13: 24 13: 24

1444

1 1: 12 13: 24 13: 24

1445

2 13: 24 1: 12 1: 12

1446

3 13: 24 1: 12 13: 24

1447

4 13: 24 13: 24 1: 12

1448

5 1: 12 1: 12 13: 24

1449

6 1: 12 1: 12 1: 12

1450

7 13: 24 13: 24 13: 24

1451

8 1: 12 13: 24 1: 12

1296

1452

New grid distribution: 3

1297

1 1: 24 1: 12 1: 12

1298

2 1: 24 1: 12 13: 24

1299

3 1: 24 13: 24 1: 12

1300

4 1: 24 13: 24 13: 24

1453

1 1: 12 13: 24 13: 24

1454

2 13: 24 1: 12 1: 12

1455

3 13: 24 1: 12 13: 24

1456

4 13: 24 13: 24 1: 12

1457

5 1: 12 1: 12 13: 24

1458

6 1: 12 1: 12 1: 12

1459

7 13: 24 13: 24 13: 24

1460

8 1: 12 13: 24 1: 12

1301

1461

Setting up quadratic distribution...

1302

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1303

PhiOnMesh: Number of (b)points on node 0 = 3456

1304

PhiOnMesh: nlist on node 0 = 65344

1305

1306

siesta: Eharris(eV) = -6831.958756

1307

1308

1309

siesta: Eharris(eV) = -6831.958756

1310

1462

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

1463

PhiOnMesh: Number of (b)points on node 0 = 1728

1464

PhiOnMesh: nlist on node 0 = 32451

1465

1466

siesta: Eharris(eV) = -6831.958755

1467

1468

1469

siesta: Eharris(eV) = -6831.958755

1470

1471

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

1472

Geom step, scf iteration, dmax: 10 1 0.872508

1311

1473

1312

1474

Using DM_out to compute the final energy and forces

1475

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1313

1476

1314

1477

siesta: Atomic forces (eV/Ang):

1315

1478

----------------------------------------

1316

Tot 0.000000 0.000000 0.000000

1479

Tot -0.000000 -0.000000 0.000000

1317

1480

----------------------------------------

1318

1481

Max 0.462505

1319

1482

Res 0.161034 sqrt( Sum f_i^2 / 3N )

1329

1492

-0.000616 -0.030679 -0.000616

1330

1493

-0.000616 -0.000616 -0.030679

1331

1494

1332

siesta: Pressure (static): 49.15304471 kBar

1495

siesta: Pressure (static): 49.15304342 kBar

1333

1496

1334

1497

siesta: Stress tensor (total) (eV/Ang**3):

1335

1498

-0.030683 -0.000616 -0.000616

1336

1499

-0.000616 -0.030683 -0.000616

1337

1500

-0.000616 -0.000616 -0.030683

1338

1501

1339

siesta: Pressure (total): 49.16014604 kBar

1502

siesta: Pressure (total): 49.16014475 kBar

1340

1503

FIRE: istep, dt, firenpos, firealf, magv

1341

1504

FIRE: 10 1.2500 3 0.1000 0.0080

1342

1505

1356

1519

outcell: Cell volume (Ang**3) : 1280.8241

1357

1520

<dSpData1D:S at geom step 11

1358

1521

<sparsity:sparsity for geom step 11

1359

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

1360

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

1522

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

1523

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

1361

1524

refcount: 1>

1362

New_DM. Step: 11

1525

new_DM -- step: 11

1363

1526

Initializing Density Matrix...

1364

DM after filling with atomic data:

1365

<dSpData2D:(DM initialized from atoms)

1527

DM filled with atomic data:

1528

<dSpData2D:DM initialized from atoms

1366

1529

<sparsity:sparsity for geom step 11

1367

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

1368

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

1530

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

1531

<dData2D:DM n=5616 m=1, refcount: 1>

1369

1532

refcount: 1>

1533

1534

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1370

1535

New grid distribution: 1

1371

1 1: 24 1: 12 1: 12

1372

2 1: 24 1: 12 13: 24

1373

3 1: 24 13: 24 1: 12

1374

4 1: 24 13: 24 13: 24

1536

1 1: 24 1: 12 1: 6

1537

2 1: 24 1: 12 7: 12

1538

3 1: 24 1: 12 13: 18

1539

4 1: 24 1: 12 19: 24

1540

5 1: 24 13: 24 1: 6

1541

6 1: 24 13: 24 7: 12

1542

7 1: 24 13: 24 13: 18

1543

8 1: 24 13: 24 19: 24

1375

1544

1376

1545

InitMesh: MESH = 48 x 48 x 48 = 110592

1377

1546

InitMesh: (bp) = 24 x 24 x 24 = 13824

1378

1547

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

1379

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1548

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

1380

1549

New grid distribution: 2

1381

1 1: 24 1: 12 1: 12

1382

2 1: 24 1: 12 13: 24

1383

3 1: 24 13: 24 1: 12

1384

4 1: 24 13: 24 13: 24

1550

1 1: 12 13: 24 13: 24

1551

2 13: 24 1: 12 1: 12

1552

3 13: 24 1: 12 13: 24

1553

4 13: 24 13: 24 1: 12

1554

5 1: 12 1: 12 13: 24

1555

6 1: 12 1: 12 1: 12

1556

7 13: 24 13: 24 13: 24

1557

8 1: 12 13: 24 1: 12

1385

1558

New grid distribution: 3

1386

1 1: 24 1: 12 1: 12

1387

2 1: 24 1: 12 13: 24

1388

3 1: 24 13: 24 1: 12

1389

4 1: 24 13: 24 13: 24

1559

1 1: 12 13: 24 13: 24

1560

2 13: 24 1: 12 1: 12

1561

3 13: 24 1: 12 13: 24

1562

4 13: 24 13: 24 1: 12

1563

5 1: 12 1: 12 13: 24

1564

6 1: 12 1: 12 1: 12

1565

7 13: 24 13: 24 13: 24

1566

8 1: 12 13: 24 1: 12

1390

1567

Setting up quadratic distribution...

1391

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1392

PhiOnMesh: Number of (b)points on node 0 = 3456

1393

PhiOnMesh: nlist on node 0 = 65344

1394

1395

siesta: Eharris(eV) = -6831.972083

1396

1397

1398

siesta: Eharris(eV) = -6831.972083

1399

1568

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

1569

PhiOnMesh: Number of (b)points on node 0 = 1728

1570

PhiOnMesh: nlist on node 0 = 32451

1571

1572

siesta: Eharris(eV) = -6831.972084

1573

1574

1575

siesta: Eharris(eV) = -6831.972084

1576

1577

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

1578

Geom step, scf iteration, dmax: 11 1 0.872301

1400

1579

1401

1580

Using DM_out to compute the final energy and forces

1581

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1402

1582

1403

1583

siesta: Atomic forces (eV/Ang):

1404

1584

----------------------------------------

1405

Tot 0.000000 0.000000 -0.000000

1585

Tot -0.000000 -0.000000 -0.000000

1406

1586

----------------------------------------

1407

1587

Max 0.436203

1408

1588

Res 0.148851 sqrt( Sum f_i^2 / 3N )

1418

1598

-0.000684 -0.030620 -0.000684

1419

1599

-0.000684 -0.000684 -0.030620

1420

1600

1421

siesta: Pressure (static): 49.05841655 kBar

1601

siesta: Pressure (static): 49.05841690 kBar

1422

1602

1423

1603

siesta: Stress tensor (total) (eV/Ang**3):

1424

1604

-0.030629 -0.000685 -0.000685

1425

1605

-0.000685 -0.030629 -0.000685

1426

1606

-0.000685 -0.000685 -0.030629

1427

1607

1428

siesta: Pressure (total): 49.07394711 kBar

1608

siesta: Pressure (total): 49.07394746 kBar

1429

1609

FIRE: istep, dt, firenpos, firealf, magv

1430

1610

FIRE: 11 1.2500 4 0.1000 0.0105

1431

1611

1445

1625

outcell: Cell volume (Ang**3) : 1280.8241

1446

1626

<dSpData1D:S at geom step 12

1447

1627

<sparsity:sparsity for geom step 12

1448

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

1449

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

1628

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

1629

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

1450

1630

refcount: 1>

1451

New_DM. Step: 12

1631

new_DM -- step: 12

1452

1632

Initializing Density Matrix...

1453

DM after filling with atomic data:

1454

<dSpData2D:(DM initialized from atoms)

1633

DM filled with atomic data:

1634

<dSpData2D:DM initialized from atoms

1455

1635

<sparsity:sparsity for geom step 12

1456

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

1457

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

1636

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

1637

<dData2D:DM n=5616 m=1, refcount: 1>

1458

1638

refcount: 1>

1639

1640

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1459

1641

New grid distribution: 1

1460

1 1: 24 1: 12 1: 12

1461

2 1: 24 1: 12 13: 24

1462

3 1: 24 13: 24 1: 12

1463

4 1: 24 13: 24 13: 24

1642

1 1: 24 1: 12 1: 6

1643

2 1: 24 1: 12 7: 12

1644

3 1: 24 1: 12 13: 18

1645

4 1: 24 1: 12 19: 24

1646

5 1: 24 13: 24 1: 6

1647

6 1: 24 13: 24 7: 12

1648

7 1: 24 13: 24 13: 18

1649

8 1: 24 13: 24 19: 24

1464

1650

1465

1651

InitMesh: MESH = 48 x 48 x 48 = 110592

1466

1652

InitMesh: (bp) = 24 x 24 x 24 = 13824

1467

1653

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

1468

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1654

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

1469

1655

New grid distribution: 2

1470

1 1: 24 1: 12 1: 12

1471

2 1: 24 1: 12 13: 24

1472

3 1: 24 13: 24 1: 12

1473

4 1: 24 13: 24 13: 24

1656

1 1: 12 13: 24 13: 24

1657

2 13: 24 1: 12 1: 12

1658

3 13: 24 1: 12 13: 24

1659

4 13: 24 13: 24 1: 12

1660

5 1: 12 1: 12 13: 24

1661

6 1: 12 1: 12 1: 12

1662

7 13: 24 13: 24 13: 24

1663

8 1: 12 13: 24 1: 12

1474

1664

New grid distribution: 3

1475

1 1: 24 1: 12 1: 12

1476

2 1: 24 1: 12 13: 24

1477

3 1: 24 13: 24 1: 12

1478

4 1: 24 13: 24 13: 24

1665

1 1: 12 13: 24 13: 24

1666

2 13: 24 1: 12 1: 12

1667

3 13: 24 1: 12 13: 24

1668

4 13: 24 13: 24 1: 12

1669

5 1: 12 1: 12 13: 24

1670

6 1: 12 1: 12 1: 12

1671

7 13: 24 13: 24 13: 24

1672

8 1: 12 13: 24 1: 12

1479

1673

Setting up quadratic distribution...

1480

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1481

PhiOnMesh: Number of (b)points on node 0 = 3456

1482

PhiOnMesh: nlist on node 0 = 65352

1483

1484

siesta: Eharris(eV) = -6831.987540

1485

1486

1487

siesta: Eharris(eV) = -6831.987540

1488

1674

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

1675

PhiOnMesh: Number of (b)points on node 0 = 1728

1676

PhiOnMesh: nlist on node 0 = 32459

1677

1678

siesta: Eharris(eV) = -6831.987540

1679

1680

1681

siesta: Eharris(eV) = -6831.987540

1682

1683

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

1684

Geom step, scf iteration, dmax: 12 1 0.872031

1489

1685

1490

1686

Using DM_out to compute the final energy and forces

1687

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1491

1688

1492

1689

siesta: Atomic forces (eV/Ang):

1493

1690

----------------------------------------

1494

Tot 0.000000 0.000000 -0.000000

1691

Tot -0.000000 -0.000000 0.000000

1495

1692

----------------------------------------

1496

1693

Max 0.400658

1497

1694

Res 0.138629 sqrt( Sum f_i^2 / 3N )

1507

1704

-0.000762 -0.030557 -0.000762

1508

1705

-0.000762 -0.000762 -0.030557

1509

1706

1510

siesta: Pressure (static): 48.95865288 kBar

1707

siesta: Pressure (static): 48.95865270 kBar

1511

1708

1512

1709

siesta: Stress tensor (total) (eV/Ang**3):

1513

1710

-0.030574 -0.000763 -0.000763

1514

1711

-0.000763 -0.030574 -0.000763

1515

1712

-0.000763 -0.000763 -0.030574

1516

1713

1517

siesta: Pressure (total): 48.98511756 kBar

1714

siesta: Pressure (total): 48.98511738 kBar

1518

1715

FIRE: istep, dt, firenpos, firealf, magv

1519

1716

FIRE: 12 1.2500 5 0.1000 0.0127

1520

1717

1534

1731

outcell: Cell volume (Ang**3) : 1280.8241

1535

1732

<dSpData1D:S at geom step 13

1536

1733

<sparsity:sparsity for geom step 13

1537

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

1538

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

1734

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

1735

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

1539

1736

refcount: 1>

1540

New_DM. Step: 13

1737

new_DM -- step: 13

1541

1738

Initializing Density Matrix...

1542

DM after filling with atomic data:

1543

<dSpData2D:(DM initialized from atoms)

1739

DM filled with atomic data:

1740

<dSpData2D:DM initialized from atoms

1544

1741

<sparsity:sparsity for geom step 13

1545

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

1546

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

1742

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

1743

<dData2D:DM n=5616 m=1, refcount: 1>

1547

1744

refcount: 1>

1745

1746

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1548

1747

New grid distribution: 1

1549

1 1: 24 1: 12 1: 12

1550

2 1: 24 1: 12 13: 24

1551

3 1: 24 13: 24 1: 12

1552

4 1: 24 13: 24 13: 24

1748

1 1: 24 1: 12 1: 6

1749

2 1: 24 1: 12 7: 12

1750

3 1: 24 1: 12 13: 18

1751

4 1: 24 1: 12 19: 24

1752

5 1: 24 13: 24 1: 6

1753

6 1: 24 13: 24 7: 12

1754

7 1: 24 13: 24 13: 18

1755

8 1: 24 13: 24 19: 24

1553

1756

1554

1757

InitMesh: MESH = 48 x 48 x 48 = 110592

1555

1758

InitMesh: (bp) = 24 x 24 x 24 = 13824

1556

1759

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

1557

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1760

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

1558

1761

New grid distribution: 2

1559

1 1: 24 1: 12 1: 12

1560

2 1: 24 1: 12 13: 24

1561

3 1: 24 13: 24 1: 12

1562

4 1: 24 13: 24 13: 24

1762

1 1: 12 13: 24 13: 24

1763

2 13: 24 1: 12 1: 12

1764

3 13: 24 1: 12 13: 24

1765

4 13: 24 13: 24 1: 12

1766

5 1: 12 1: 12 13: 24

1767

6 1: 12 1: 12 1: 12

1768

7 13: 24 13: 24 13: 24

1769

8 1: 12 13: 24 1: 12

1563

1770

New grid distribution: 3

1564

1 1: 24 1: 12 1: 12

1565

2 1: 24 1: 12 13: 24

1566

3 1: 24 13: 24 1: 12

1567

4 1: 24 13: 24 13: 24

1771

1 1: 12 13: 24 13: 24

1772

2 13: 24 1: 12 1: 12

1773

3 13: 24 1: 12 13: 24

1774

4 13: 24 13: 24 1: 12

1775

5 1: 12 1: 12 13: 24

1776

6 1: 12 1: 12 1: 12

1777

7 13: 24 13: 24 13: 24

1778

8 1: 12 13: 24 1: 12

1568

1779

Setting up quadratic distribution...

1569

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1570

PhiOnMesh: Number of (b)points on node 0 = 3456

1571

PhiOnMesh: nlist on node 0 = 65340

1572

1573

siesta: Eharris(eV) = -6832.004384

1574

1575

1576

siesta: Eharris(eV) = -6832.004384

1577

1780

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

1781

PhiOnMesh: Number of (b)points on node 0 = 1728

1782

PhiOnMesh: nlist on node 0 = 32459

1783

1784

siesta: Eharris(eV) = -6832.004384

1785

1786

1787

siesta: Eharris(eV) = -6832.004384

1788

1789

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

1790

Geom step, scf iteration, dmax: 13 1 0.871700

1578

1791

1579

1792

Using DM_out to compute the final energy and forces

1793

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1580

1794

1581

1795

siesta: Atomic forces (eV/Ang):

1582

1796

----------------------------------------

1583

Tot -0.000000 0.000000 -0.000000

1797

Tot 0.000000 0.000000 0.000000

1584

1798

----------------------------------------

1585

1799

Max 0.364911

1586

Res 0.126785 sqrt( Sum f_i^2 / 3N )

1800

Res 0.126786 sqrt( Sum f_i^2 / 3N )

1587

1801

----------------------------------------

1588

1802

Max 0.364911 constrained

1589

1803

1596

1810

-0.000852 -0.030607 -0.000852

1597

1811

-0.000852 -0.000852 -0.030607

1598

1812

1599

siesta: Pressure (static): 49.03780499 kBar

1813

siesta: Pressure (static): 49.03780580 kBar

1600

1814

1601

1815

siesta: Stress tensor (total) (eV/Ang**3):

1602

1816

-0.030631 -0.000854 -0.000854

1603

1817

-0.000854 -0.030631 -0.000854

1604

1818

-0.000854 -0.000854 -0.030631

1605

1819

1606

siesta: Pressure (total): 49.07698896 kBar

1820

siesta: Pressure (total): 49.07698976 kBar

1607

1821

FIRE: istep, dt, firenpos, firealf, magv

1608

1822

FIRE: 13 1.2500 6 0.1000 0.0148

1609

1823

1623

1837

outcell: Cell volume (Ang**3) : 1280.8241

1624

1838

<dSpData1D:S at geom step 14

1625

1839

<sparsity:sparsity for geom step 14

1626

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

1627

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

1840

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

1841

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

1628

1842

refcount: 1>

1629

New_DM. Step: 14

1843

new_DM -- step: 14

1630

1844

Initializing Density Matrix...

1631

DM after filling with atomic data:

1632

<dSpData2D:(DM initialized from atoms)

1845

DM filled with atomic data:

1846

<dSpData2D:DM initialized from atoms

1633

1847

<sparsity:sparsity for geom step 14

1634

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

1635

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

1848

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

1849

<dData2D:DM n=5616 m=1, refcount: 1>

1636

1850

refcount: 1>

1851

1852

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1637

1853

New grid distribution: 1

1638

1 1: 24 1: 12 1: 12

1639

2 1: 24 1: 12 13: 24

1640

3 1: 24 13: 24 1: 12

1641

4 1: 24 13: 24 13: 24

1854

1 1: 24 1: 12 1: 6

1855

2 1: 24 1: 12 7: 12

1856

3 1: 24 1: 12 13: 18

1857

4 1: 24 1: 12 19: 24

1858

5 1: 24 13: 24 1: 6

1859

6 1: 24 13: 24 7: 12

1860

7 1: 24 13: 24 13: 18

1861

8 1: 24 13: 24 19: 24

1642

1862

1643

1863

InitMesh: MESH = 48 x 48 x 48 = 110592

1644

1864

InitMesh: (bp) = 24 x 24 x 24 = 13824

1645

1865

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

1646

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1866

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

1647

1867

New grid distribution: 2

1648

1 1: 24 1: 12 1: 12

1649

2 1: 24 1: 12 13: 24

1650

3 1: 24 13: 24 1: 12

1651

4 1: 24 13: 24 13: 24

1868

1 1: 12 13: 24 13: 24

1869

2 13: 24 1: 12 1: 12

1870

3 13: 24 1: 12 13: 24

1871

4 13: 24 13: 24 1: 12

1872

5 1: 12 1: 12 13: 24

1873

6 1: 12 1: 12 1: 12

1874

7 13: 24 13: 24 13: 24

1875

8 1: 12 13: 24 1: 12

1652

1876

New grid distribution: 3

1653

1 1: 24 1: 12 1: 12

1654

2 1: 24 1: 12 13: 24

1655

3 1: 24 13: 24 1: 12

1656

4 1: 24 13: 24 13: 24

1877

1 1: 12 13: 24 13: 24

1878

2 13: 24 1: 12 1: 12

1879

3 13: 24 1: 12 13: 24

1880

4 13: 24 13: 24 1: 12

1881

5 1: 12 1: 12 13: 24

1882

6 1: 12 1: 12 1: 12

1883

7 13: 24 13: 24 13: 24

1884

8 1: 12 13: 24 1: 12

1657

1885

Setting up quadratic distribution...

1658

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1659

PhiOnMesh: Number of (b)points on node 0 = 3456

1660

PhiOnMesh: nlist on node 0 = 65340

1661

1662

siesta: Eharris(eV) = -6832.021926

1663

1664

1665

siesta: Eharris(eV) = -6832.021926

1666

1886

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

1887

PhiOnMesh: Number of (b)points on node 0 = 1728

1888

PhiOnMesh: nlist on node 0 = 32475

1889

1890

siesta: Eharris(eV) = -6832.021925

1891

1892

1893

siesta: Eharris(eV) = -6832.021925

1894

1895

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

1896

Geom step, scf iteration, dmax: 14 1 0.871301

1667

1897

1668

1898

Using DM_out to compute the final energy and forces

1899

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1669

1900

1670

1901

siesta: Atomic forces (eV/Ang):

1671

1902

----------------------------------------

1672

Tot 0.000000 0.000000 -0.000000

1903

Tot -0.000000 -0.000000 0.000000

1673

1904

----------------------------------------

1674

1905

Max 0.327533

1675

1906

Res 0.114561 sqrt( Sum f_i^2 / 3N )

1685

1916

-0.000953 -0.030611 -0.000953

1686

1917

-0.000953 -0.000953 -0.030611

1687

1918

1688

siesta: Pressure (static): 49.04503502 kBar

1919

siesta: Pressure (static): 49.04503436 kBar

1689

1920

1690

1921

siesta: Stress tensor (total) (eV/Ang**3):

1691

1922

-0.030644 -0.000957 -0.000957

1692

1923

-0.000957 -0.030644 -0.000957

1693

1924

-0.000957 -0.000957 -0.030644

1694

1925

1695

siesta: Pressure (total): 49.09812247 kBar

1926

siesta: Pressure (total): 49.09812181 kBar

1696

1927

FIRE: istep, dt, firenpos, firealf, magv

1697

1928

FIRE: 14 1.3750 7 0.0990 0.0167

1698

1929

1712

1943

outcell: Cell volume (Ang**3) : 1280.8241

1713

1944

<dSpData1D:S at geom step 15

1714

1945

<sparsity:sparsity for geom step 15

1715

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

1716

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

1946

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

1947

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

1717

1948

refcount: 1>

1718

New_DM. Step: 15

1949

new_DM -- step: 15

1719

1950

Initializing Density Matrix...

1720

DM after filling with atomic data:

1721

<dSpData2D:(DM initialized from atoms)

1951

DM filled with atomic data:

1952

<dSpData2D:DM initialized from atoms

1722

1953

<sparsity:sparsity for geom step 15

1723

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

1724

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

1954

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

1955

<dData2D:DM n=5616 m=1, refcount: 1>

1725

1956

refcount: 1>

1957

1958

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1726

1959

New grid distribution: 1

1727

1 1: 24 1: 12 1: 12

1728

2 1: 24 1: 12 13: 24

1729

3 1: 24 13: 24 1: 12

1730

4 1: 24 13: 24 13: 24

1960

1 1: 24 1: 12 1: 6

1961

2 1: 24 1: 12 7: 12

1962

3 1: 24 1: 12 13: 18

1963

4 1: 24 1: 12 19: 24

1964

5 1: 24 13: 24 1: 6

1965

6 1: 24 13: 24 7: 12

1966

7 1: 24 13: 24 13: 18

1967

8 1: 24 13: 24 19: 24

1731

1968

1732

1969

InitMesh: MESH = 48 x 48 x 48 = 110592

1733

1970

InitMesh: (bp) = 24 x 24 x 24 = 13824

1734

1971

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

1735

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1972

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

1736

1973

New grid distribution: 2

1737

1 1: 24 1: 12 1: 12

1738

2 1: 24 1: 12 13: 24

1739

3 1: 24 13: 24 1: 12

1740

4 1: 24 13: 24 13: 24

1974

1 1: 12 13: 24 13: 24

1975

2 13: 24 1: 12 1: 12

1976

3 13: 24 1: 12 13: 24

1977

4 13: 24 13: 24 1: 12

1978

5 1: 12 1: 12 13: 24

1979

6 1: 12 1: 12 1: 12

1980

7 13: 24 13: 24 13: 24

1981

8 1: 12 13: 24 1: 12

1741

1982

New grid distribution: 3

1742

1 1: 24 1: 12 1: 12

1743

2 1: 24 1: 12 13: 24

1744

3 1: 24 13: 24 1: 12

1745

4 1: 24 13: 24 13: 24

1983

1 1: 12 13: 24 13: 24

1984

2 13: 24 1: 12 1: 12

1985

3 13: 24 1: 12 13: 24

1986

4 13: 24 13: 24 1: 12

1987

5 1: 12 1: 12 13: 24

1988

6 1: 12 1: 12 1: 12

1989

7 13: 24 13: 24 13: 24

1990

8 1: 12 13: 24 1: 12

1746

1991

Setting up quadratic distribution...

1747

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1748

PhiOnMesh: Number of (b)points on node 0 = 3456

1749

PhiOnMesh: nlist on node 0 = 65300

1750

1751

siesta: Eharris(eV) = -6832.040807

1752

1753

1754

siesta: Eharris(eV) = -6832.040807

1755

1992

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

1993

PhiOnMesh: Number of (b)points on node 0 = 1728

1994

PhiOnMesh: nlist on node 0 = 32471

1995

1996

siesta: Eharris(eV) = -6832.040807

1997

1998

1999

siesta: Eharris(eV) = -6832.040807

2000

2001

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

2002

Geom step, scf iteration, dmax: 15 1 0.870781

1756

2003

1757

2004

Using DM_out to compute the final energy and forces

2005

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1758

2006

1759

2007

siesta: Atomic forces (eV/Ang):

1760

2008

----------------------------------------

1761

Tot -0.000000 0.000000 -0.000000

2009

Tot 0.000000 0.000000 0.000000

1762

2010

----------------------------------------

1763

2011

Max 0.278344

1764

2012

Res 0.097670 sqrt( Sum f_i^2 / 3N )

1766

2014

Max 0.278344 constrained

1767

2015

1768

2016

Stress-tensor-Voigt (kbar): -48.93 -48.93 -48.93 -1.83 -1.83 -1.83

1769

(Free)E + p*V (eV/cell) -6791.6445

2017

(Free)E + p*V (eV/cell) -6791.6446

1770

2018

Target enthalpy (eV/cell) -6830.7579

1771

2019

1772

2020

siesta: Stress tensor (static) (eV/Ang**3):

1774

2022

-0.001137 -0.030496 -0.001137

1775

2023

-0.001137 -0.001137 -0.030496

1776

2024

1777

siesta: Pressure (static): 48.85980303 kBar

2025

siesta: Pressure (static): 48.85980092 kBar

1778

2026

1779

2027

siesta: Stress tensor (total) (eV/Ang**3):

1780

2028

-0.030538 -0.001142 -0.001142

1781

2029

-0.001142 -0.030538 -0.001142

1782

2030

-0.001142 -0.001142 -0.030538

1783

2031

1784

siesta: Pressure (total): 48.92727437 kBar

2032

siesta: Pressure (total): 48.92727226 kBar

1785

2033

FIRE: istep, dt, firenpos, firealf, magv

1786

2034

FIRE: 15 1.5125 8 0.0980 0.0185

1787

2035

1801

2049

outcell: Cell volume (Ang**3) : 1280.8241

1802

2050

<dSpData1D:S at geom step 16

1803

2051

<sparsity:sparsity for geom step 16

1804

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

1805

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

2052

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

2053

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

1806

2054

refcount: 1>

1807

New_DM. Step: 16

2055

new_DM -- step: 16

1808

2056

Initializing Density Matrix...

1809

DM after filling with atomic data:

1810

<dSpData2D:(DM initialized from atoms)

2057

DM filled with atomic data:

2058

<dSpData2D:DM initialized from atoms

1811

2059

<sparsity:sparsity for geom step 16

1812

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

1813

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

2060

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

2061

<dData2D:DM n=5616 m=1, refcount: 1>

1814

2062

refcount: 1>

2063

2064

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1815

2065

New grid distribution: 1

1816

1 1: 24 1: 12 1: 12

1817

2 1: 24 1: 12 13: 24

1818

3 1: 24 13: 24 1: 12

1819

4 1: 24 13: 24 13: 24

2066

1 1: 24 1: 12 1: 6

2067

2 1: 24 1: 12 7: 12

2068

3 1: 24 1: 12 13: 18

2069

4 1: 24 1: 12 19: 24

2070

5 1: 24 13: 24 1: 6

2071

6 1: 24 13: 24 7: 12

2072

7 1: 24 13: 24 13: 18

2073

8 1: 24 13: 24 19: 24

1820

2074

1821

2075

InitMesh: MESH = 48 x 48 x 48 = 110592

1822

2076

InitMesh: (bp) = 24 x 24 x 24 = 13824

1823

2077

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

1824

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2078

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

1825

2079

New grid distribution: 2

1826

1 1: 24 1: 12 1: 12

1827

2 1: 24 1: 12 13: 24

1828

3 1: 24 13: 24 1: 12

1829

4 1: 24 13: 24 13: 24

2080

1 1: 12 13: 24 13: 24

2081

2 13: 24 1: 12 1: 12

2082

3 13: 24 1: 12 13: 24

2083

4 13: 24 13: 24 1: 12

2084

5 1: 12 1: 12 13: 24

2085

6 1: 12 1: 12 1: 12

2086

7 13: 24 13: 24 13: 24

2087

8 1: 12 13: 24 1: 12

1830

2088

New grid distribution: 3

1831

1 1: 24 1: 12 1: 12

1832

2 1: 24 1: 12 13: 24

1833

3 1: 24 13: 24 1: 12

1834

4 1: 24 13: 24 13: 24

2089

1 1: 12 13: 24 13: 24

2090

2 13: 24 1: 12 1: 12

2091

3 13: 24 1: 12 13: 24

2092

4 13: 24 13: 24 1: 12

2093

5 1: 12 1: 12 13: 24

2094

6 1: 12 1: 12 1: 12

2095

7 13: 24 13: 24 13: 24

2096

8 1: 12 13: 24 1: 12

1835

2097

Setting up quadratic distribution...

1836

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1837

PhiOnMesh: Number of (b)points on node 0 = 3456

1838

PhiOnMesh: nlist on node 0 = 65316

1839

1840

siesta: Eharris(eV) = -6832.059578

1841

1842

1843

siesta: Eharris(eV) = -6832.059578

1844

2098

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

2099

PhiOnMesh: Number of (b)points on node 0 = 1728

2100

PhiOnMesh: nlist on node 0 = 32455

2101

2102

siesta: Eharris(eV) = -6832.059579

2103

2104

2105

siesta: Eharris(eV) = -6832.059579

2106

2107

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

2108

Geom step, scf iteration, dmax: 16 1 0.870104

1845

2109

1846

2110

Using DM_out to compute the final energy and forces

2111

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1847

2112

1848

2113

siesta: Atomic forces (eV/Ang):

1849

2114

----------------------------------------

1850

Tot -0.000000 0.000000 -0.000000

2115

Tot -0.000000 -0.000000 0.000000

1851

2116

----------------------------------------

1852

2117

Max 0.230420

1853

2118

Res 0.081368 sqrt( Sum f_i^2 / 3N )

1863

2128

-0.001297 -0.030474 -0.001297

1864

2129

-0.001297 -0.001297 -0.030474

1865

2130

1866

siesta: Pressure (static): 48.82568602 kBar

2131

siesta: Pressure (static): 48.82568494 kBar

1867

2132

1868

2133

siesta: Stress tensor (total) (eV/Ang**3):

1869

2134

-0.030526 -0.001304 -0.001304

1870

2135

-0.001304 -0.030526 -0.001304

1871

2136

-0.001304 -0.001304 -0.030526

1872

2137

1873

siesta: Pressure (total): 48.90845920 kBar

2138

siesta: Pressure (total): 48.90845811 kBar

1874

2139

FIRE: istep, dt, firenpos, firealf, magv

1875

2140

FIRE: 16 1.6638 9 0.0970 0.0202

1876

2141

1890

2155

outcell: Cell volume (Ang**3) : 1280.8241

1891

2156

<dSpData1D:S at geom step 17

1892

2157

<sparsity:sparsity for geom step 17

1893

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

1894

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

2158

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

2159

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

1895

2160

refcount: 1>

1896

New_DM. Step: 17

2161

new_DM -- step: 17

1897

2162

Initializing Density Matrix...

1898

DM after filling with atomic data:

1899

<dSpData2D:(DM initialized from atoms)

2163

DM filled with atomic data:

2164

<dSpData2D:DM initialized from atoms

1900

2165

<sparsity:sparsity for geom step 17

1901

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

1902

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

2166

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

2167

<dData2D:DM n=5616 m=1, refcount: 1>

1903

2168

refcount: 1>

2169

2170

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1904

2171

New grid distribution: 1

1905

1 1: 24 1: 12 1: 12

1906

2 1: 24 1: 12 13: 24

1907

3 1: 24 13: 24 1: 12

1908

4 1: 24 13: 24 13: 24

2172

1 1: 24 1: 12 1: 6

2173

2 1: 24 1: 12 7: 12

2174

3 1: 24 1: 12 13: 18

2175

4 1: 24 1: 12 19: 24

2176

5 1: 24 13: 24 1: 6

2177

6 1: 24 13: 24 7: 12

2178

7 1: 24 13: 24 13: 18

2179

8 1: 24 13: 24 19: 24

1909

2180

1910

2181

InitMesh: MESH = 48 x 48 x 48 = 110592

1911

2182

InitMesh: (bp) = 24 x 24 x 24 = 13824

1912

2183

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

1913

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2184

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

1914

2185

New grid distribution: 2

1915

1 1: 24 1: 12 1: 12

1916

2 1: 24 1: 12 13: 24

1917

3 1: 24 13: 24 1: 12

1918

4 1: 24 13: 24 13: 24

2186

1 1: 12 13: 24 13: 24

2187

2 13: 24 1: 12 1: 12

2188

3 13: 24 1: 12 13: 24

2189

4 13: 24 13: 24 1: 12

2190

5 1: 12 1: 12 13: 24

2191

6 1: 12 1: 12 1: 12

2192

7 13: 24 13: 24 13: 24

2193

8 1: 12 13: 24 1: 12

1919

2194

New grid distribution: 3

1920

1 1: 24 1: 12 1: 12

1921

2 1: 24 1: 12 13: 24

1922

3 1: 24 13: 24 1: 12

1923

4 1: 24 13: 24 13: 24

2195

1 1: 12 13: 24 13: 24

2196

2 13: 24 1: 12 1: 12

2197

3 13: 24 1: 12 13: 24

2198

4 13: 24 13: 24 1: 12

2199

5 1: 12 1: 12 13: 24

2200

6 1: 12 1: 12 1: 12

2201

7 13: 24 13: 24 13: 24

2202

8 1: 12 13: 24 1: 12

1924

2203

Setting up quadratic distribution...

1925

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

1926

PhiOnMesh: Number of (b)points on node 0 = 3456

1927

PhiOnMesh: nlist on node 0 = 65340

1928

1929

siesta: Eharris(eV) = -6832.077055

1930

1931

1932

siesta: Eharris(eV) = -6832.077055

1933

2204

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

2205

PhiOnMesh: Number of (b)points on node 0 = 1728

2206

PhiOnMesh: nlist on node 0 = 32447

2207

2208

siesta: Eharris(eV) = -6832.077054

2209

2210

2211

siesta: Eharris(eV) = -6832.077054

2212

2213

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

2214

Geom step, scf iteration, dmax: 17 1 0.869207

1934

2215

1935

2216

Using DM_out to compute the final energy and forces

2217

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1936

2218

1937

2219

siesta: Atomic forces (eV/Ang):

1938

2220

----------------------------------------

1939

Tot -0.000000 0.000000 -0.000000

2221

Tot 0.000000 0.000000 0.000000

1940

2222

----------------------------------------

1941

2223

Max 0.176095

1942

2224

Res 0.064426 sqrt( Sum f_i^2 / 3N )

1952

2234

-0.001456 -0.030554 -0.001456

1953

2235

-0.001456 -0.001456 -0.030554

1954

2236

1955

siesta: Pressure (static): 48.95326150 kBar

2237

siesta: Pressure (static): 48.95326413 kBar

1956

2238

1957

2239

siesta: Stress tensor (total) (eV/Ang**3):

1958

2240

-0.030615 -0.001465 -0.001465

1959

2241

-0.001465 -0.030615 -0.001465

1960

2242

-0.001465 -0.001465 -0.030615

1961

2243

1962

siesta: Pressure (total): 49.05104109 kBar

2244

siesta: Pressure (total): 49.05104371 kBar

1963

2245

FIRE: istep, dt, firenpos, firealf, magv

1964

2246

FIRE: 17 1.8301 10 0.0961 0.0215

1965

2247

1979

2261

outcell: Cell volume (Ang**3) : 1280.8241

1980

2262

<dSpData1D:S at geom step 18

1981

2263

<sparsity:sparsity for geom step 18

1982

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

1983

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

2264

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

2265

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

1984

2266

refcount: 1>

1985

New_DM. Step: 18

2267

new_DM -- step: 18

1986

2268

Initializing Density Matrix...

1987

DM after filling with atomic data:

1988

<dSpData2D:(DM initialized from atoms)

2269

DM filled with atomic data:

2270

<dSpData2D:DM initialized from atoms

1989

2271

<sparsity:sparsity for geom step 18

1990

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

1991

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

2272

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

2273

<dData2D:DM n=5616 m=1, refcount: 1>

1992

2274

refcount: 1>

2275

2276

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

1993

2277

New grid distribution: 1

1994

1 1: 24 1: 12 1: 12

1995

2 1: 24 1: 12 13: 24

1996

3 1: 24 13: 24 1: 12

1997

4 1: 24 13: 24 13: 24

2278

1 1: 24 1: 12 1: 6

2279

2 1: 24 1: 12 7: 12

2280

3 1: 24 1: 12 13: 18

2281

4 1: 24 1: 12 19: 24

2282

5 1: 24 13: 24 1: 6

2283

6 1: 24 13: 24 7: 12

2284

7 1: 24 13: 24 13: 18

2285

8 1: 24 13: 24 19: 24

1998

2286

1999

2287

InitMesh: MESH = 48 x 48 x 48 = 110592

2000

2288

InitMesh: (bp) = 24 x 24 x 24 = 13824

2001

2289

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

2002

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2290

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

2003

2291

New grid distribution: 2

2004

1 1: 24 1: 12 1: 12

2005

2 1: 24 1: 12 13: 24

2006

3 1: 24 13: 24 1: 12

2007

4 1: 24 13: 24 13: 24

2292

1 1: 12 13: 24 13: 24

2293

2 13: 24 1: 12 1: 12

2294

3 13: 24 1: 12 13: 24

2295

4 13: 24 13: 24 1: 12

2296

5 1: 12 1: 12 13: 24

2297

6 1: 12 1: 12 1: 12

2298

7 13: 24 13: 24 13: 24

2299

8 1: 12 13: 24 1: 12

2008

2300

New grid distribution: 3

2009

1 1: 24 1: 12 1: 12

2010

2 1: 24 1: 12 13: 24

2011

3 1: 24 13: 24 1: 12

2012

4 1: 24 13: 24 13: 24

2301

1 1: 12 13: 24 13: 24

2302

2 13: 24 1: 12 1: 12

2303

3 13: 24 1: 12 13: 24

2304

4 13: 24 13: 24 1: 12

2305

5 1: 12 1: 12 13: 24

2306

6 1: 12 1: 12 1: 12

2307

7 13: 24 13: 24 13: 24

2308

8 1: 12 13: 24 1: 12

2013

2309

Setting up quadratic distribution...

2014

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2015

PhiOnMesh: Number of (b)points on node 0 = 3456

2016

PhiOnMesh: nlist on node 0 = 65340

2017

2018

siesta: Eharris(eV) = -6832.090752

2019

2020

2021

siesta: Eharris(eV) = -6832.090752

2022

2310

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

2311

PhiOnMesh: Number of (b)points on node 0 = 1728

2312

PhiOnMesh: nlist on node 0 = 32463

2313

2314

siesta: Eharris(eV) = -6832.090751

2315

2316

2317

siesta: Eharris(eV) = -6832.090751

2318

2319

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

2320

Geom step, scf iteration, dmax: 18 1 0.868016

2023

2321

2024

2322

Using DM_out to compute the final energy and forces

2323

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2025

2324

2026

2325

siesta: Atomic forces (eV/Ang):

2027

2326

----------------------------------------

2041

2340

-0.001706 -0.030893 -0.001706

2042

2341

-0.001706 -0.001706 -0.030893

2043

2342

2044

siesta: Pressure (static): 49.49701912 kBar

2343

siesta: Pressure (static): 49.49701762 kBar

2045

2344

2046

2345

siesta: Stress tensor (total) (eV/Ang**3):

2047

2346

-0.030962 -0.001719 -0.001719

2048

2347

-0.001719 -0.030962 -0.001719

2049

2348

-0.001719 -0.001719 -0.030962

2050

2349

2051

siesta: Pressure (total): 49.60744633 kBar

2350

siesta: Pressure (total): 49.60744483 kBar

2052

2351

FIRE: istep, dt, firenpos, firealf, magv

2053

2352

FIRE: 18 2.0131 11 0.0951 0.0224

2054

2353

2068

2367

outcell: Cell volume (Ang**3) : 1280.8241

2069

2368

<dSpData1D:S at geom step 19

2070

2369

<sparsity:sparsity for geom step 19

2071

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

2072

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

2370

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

2371

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

2073

2372

refcount: 1>

2074

New_DM. Step: 19

2373

new_DM -- step: 19

2075

2374

Initializing Density Matrix...

2076

DM after filling with atomic data:

2077

<dSpData2D:(DM initialized from atoms)

2375

DM filled with atomic data:

2376

<dSpData2D:DM initialized from atoms

2078

2377

<sparsity:sparsity for geom step 19

2079

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

2080

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

2378

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

2379

<dData2D:DM n=5616 m=1, refcount: 1>

2081

2380

refcount: 1>

2381

2382

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2082

2383

New grid distribution: 1

2083

1 1: 24 1: 12 1: 12

2084

2 1: 24 1: 12 13: 24

2085

3 1: 24 13: 24 1: 12

2086

4 1: 24 13: 24 13: 24

2384

1 1: 24 1: 12 1: 6

2385

2 1: 24 1: 12 7: 12

2386

3 1: 24 1: 12 13: 18

2387

4 1: 24 1: 12 19: 24

2388

5 1: 24 13: 24 1: 6

2389

6 1: 24 13: 24 7: 12

2390

7 1: 24 13: 24 13: 18

2391

8 1: 24 13: 24 19: 24

2087

2392

2088

2393

InitMesh: MESH = 48 x 48 x 48 = 110592

2089

2394

InitMesh: (bp) = 24 x 24 x 24 = 13824

2090

2395

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

2091

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2396

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

2092

2397

New grid distribution: 2

2093

1 1: 24 1: 12 1: 12

2094

2 1: 24 1: 12 13: 24

2095

3 1: 24 13: 24 1: 12

2096

4 1: 24 13: 24 13: 24

2398

1 1: 12 13: 24 13: 24

2399

2 13: 24 1: 12 1: 12

2400

3 13: 24 1: 12 13: 24

2401

4 13: 24 13: 24 1: 12

2402

5 1: 12 1: 12 13: 24

2403

6 1: 12 1: 12 1: 12

2404

7 13: 24 13: 24 13: 24

2405

8 1: 12 13: 24 1: 12

2097

2406

New grid distribution: 3

2098

1 1: 24 1: 12 1: 12

2099

2 1: 24 1: 12 13: 24

2100

3 1: 24 13: 24 1: 12

2101

4 1: 24 13: 24 13: 24

2407

1 1: 12 13: 24 13: 24

2408

2 13: 24 1: 12 1: 12

2409

3 13: 24 1: 12 13: 24

2410

4 13: 24 13: 24 1: 12

2411

5 1: 12 1: 12 13: 24

2412

6 1: 12 1: 12 1: 12

2413

7 13: 24 13: 24 13: 24

2414

8 1: 12 13: 24 1: 12

2102

2415

Setting up quadratic distribution...

2103

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2104

PhiOnMesh: Number of (b)points on node 0 = 3456

2105

PhiOnMesh: nlist on node 0 = 65348

2106

2107

siesta: Eharris(eV) = -6832.098568

2108

2109

2110

siesta: Eharris(eV) = -6832.098568

2111

2416

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

2417

PhiOnMesh: Number of (b)points on node 0 = 1728

2418

PhiOnMesh: nlist on node 0 = 32459

2419

2420

siesta: Eharris(eV) = -6832.098569

2421

2422

2423

siesta: Eharris(eV) = -6832.098569

2424

2425

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

2426

Geom step, scf iteration, dmax: 19 1 0.866429

2112

2427

2113

2428

Using DM_out to compute the final energy and forces

2429

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2114

2430

2115

2431

siesta: Atomic forces (eV/Ang):

2116

2432

----------------------------------------

2130

2446

-0.002001 -0.030945 -0.002001

2131

2447

-0.002001 -0.002001 -0.030945

2132

2448

2133

siesta: Pressure (static): 49.57921347 kBar

2449

siesta: Pressure (static): 49.57921117 kBar

2134

2450

2135

2451

siesta: Stress tensor (total) (eV/Ang**3):

2136

2452

-0.031017 -0.002018 -0.002018

2137

2453

-0.002018 -0.031017 -0.002018

2138

2454

-0.002018 -0.002018 -0.031017

2139

2455

2140

siesta: Pressure (total): 49.69489334 kBar

2456

siesta: Pressure (total): 49.69489103 kBar

2141

2457

FIRE: istep, dt, firenpos, firealf, magv

2142

2458

FIRE: 19 2.2145 12 0.0941 0.0225

2143

2459

2157

2473

outcell: Cell volume (Ang**3) : 1280.8241

2158

2474

<dSpData1D:S at geom step 20

2159

2475

<sparsity:sparsity for geom step 20

2160

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

2161

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

2476

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

2477

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

2162

2478

refcount: 1>

2163

New_DM. Step: 20

2479

new_DM -- step: 20

2164

2480

Initializing Density Matrix...

2165

DM after filling with atomic data:

2166

<dSpData2D:(DM initialized from atoms)

2481

DM filled with atomic data:

2482

<dSpData2D:DM initialized from atoms

2167

2483

<sparsity:sparsity for geom step 20

2168

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

2169

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

2484

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

2485

<dData2D:DM n=5616 m=1, refcount: 1>

2170

2486

refcount: 1>

2487

2488

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2171

2489

New grid distribution: 1

2172

1 1: 24 1: 12 1: 12

2173

2 1: 24 1: 12 13: 24

2174

3 1: 24 13: 24 1: 12

2175

4 1: 24 13: 24 13: 24

2490

1 1: 24 1: 12 1: 6

2491

2 1: 24 1: 12 7: 12

2492

3 1: 24 1: 12 13: 18

2493

4 1: 24 1: 12 19: 24

2494

5 1: 24 13: 24 1: 6

2495

6 1: 24 13: 24 7: 12

2496

7 1: 24 13: 24 13: 18

2497

8 1: 24 13: 24 19: 24

2176

2498

2177

2499

InitMesh: MESH = 48 x 48 x 48 = 110592

2178

2500

InitMesh: (bp) = 24 x 24 x 24 = 13824

2179

2501

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

2180

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2502

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

2181

2503

New grid distribution: 2

2182

1 1: 24 1: 12 1: 12

2183

2 1: 24 1: 12 13: 24

2184

3 1: 24 13: 24 1: 12

2185

4 1: 24 13: 24 13: 24

2504

1 1: 12 13: 24 13: 24

2505

2 13: 24 1: 12 1: 12

2506

3 13: 24 1: 12 13: 24

2507

4 13: 24 13: 24 1: 12

2508

5 1: 12 1: 12 13: 24

2509

6 1: 12 1: 12 1: 12

2510

7 13: 24 13: 24 13: 24

2511

8 1: 12 13: 24 1: 12

2186

2512

New grid distribution: 3

2187

1 1: 24 1: 12 1: 12

2188

2 1: 24 1: 12 13: 24

2189

3 1: 24 13: 24 1: 12

2190

4 1: 24 13: 24 13: 24

2513

1 1: 12 13: 24 13: 24

2514

2 13: 24 1: 12 1: 12

2515

3 13: 24 1: 12 13: 24

2516

4 13: 24 13: 24 1: 12

2517

5 1: 12 1: 12 13: 24

2518

6 1: 12 1: 12 1: 12

2519

7 13: 24 13: 24 13: 24

2520

8 1: 12 13: 24 1: 12

2191

2521

Setting up quadratic distribution...

2192

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2193

PhiOnMesh: Number of (b)points on node 0 = 3456

2194

PhiOnMesh: nlist on node 0 = 65320

2195

2196

siesta: Eharris(eV) = -6832.100677

2197

2198

2199

siesta: Eharris(eV) = -6832.100677

2200

2522

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

2523

PhiOnMesh: Number of (b)points on node 0 = 1728

2524

PhiOnMesh: nlist on node 0 = 32435

2525

2526

siesta: Eharris(eV) = -6832.100677

2527

2528

2529

siesta: Eharris(eV) = -6832.100677

2530

2531

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

2532

Geom step, scf iteration, dmax: 20 1 0.864438

2201

2533

2202

2534

Using DM_out to compute the final energy and forces

2535

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2203

2536

2204

2537

siesta: Atomic forces (eV/Ang):

2205

2538

----------------------------------------

2206

Tot -0.000000 -0.000000 0.000000

2539

Tot -0.000000 -0.000000 -0.000000

2207

2540

----------------------------------------

2208

2541

Max 0.141451

2209

2542

Res 0.049462 sqrt( Sum f_i^2 / 3N )

2219

2552

-0.002230 -0.031229 -0.002230

2220

2553

-0.002230 -0.002230 -0.031229

2221

2554

2222

siesta: Pressure (static): 50.03514620 kBar

2555

siesta: Pressure (static): 50.03514814 kBar

2223

2556

2224

2557

siesta: Stress tensor (total) (eV/Ang**3):

2225

2558

-0.031296 -0.002249 -0.002249

2226

2559

-0.002249 -0.031296 -0.002249

2227

2560

-0.002249 -0.002249 -0.031296

2228

2561

2229

siesta: Pressure (total): 50.14227923 kBar

2562

siesta: Pressure (total): 50.14228117 kBar

2230

2563

FIRE: istep, dt, firenpos, firealf, magv

2231

2564

FIRE: 20 1.1072 0 0.1000 0.0000

2232

2565

2246

2579

outcell: Cell volume (Ang**3) : 1280.8241

2247

2580

<dSpData1D:S at geom step 21

2248

2581

<sparsity:sparsity for geom step 21

2249

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

2250

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

2582

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

2583

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

2251

2584

refcount: 1>

2252

New_DM. Step: 21

2585

new_DM -- step: 21

2253

2586

Initializing Density Matrix...

2254

DM after filling with atomic data:

2255

<dSpData2D:(DM initialized from atoms)

2587

DM filled with atomic data:

2588

<dSpData2D:DM initialized from atoms

2256

2589

<sparsity:sparsity for geom step 21

2257

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

2258

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

2590

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

2591

<dData2D:DM n=5616 m=1, refcount: 1>

2259

2592

refcount: 1>

2593

2594

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2260

2595

New grid distribution: 1

2261

1 1: 24 1: 12 1: 12

2262

2 1: 24 1: 12 13: 24

2263

3 1: 24 13: 24 1: 12

2264

4 1: 24 13: 24 13: 24

2596

1 1: 24 1: 12 1: 6

2597

2 1: 24 1: 12 7: 12

2598

3 1: 24 1: 12 13: 18

2599

4 1: 24 1: 12 19: 24

2600

5 1: 24 13: 24 1: 6

2601

6 1: 24 13: 24 7: 12

2602

7 1: 24 13: 24 13: 18

2603

8 1: 24 13: 24 19: 24

2265

2604

2266

2605

InitMesh: MESH = 48 x 48 x 48 = 110592

2267

2606

InitMesh: (bp) = 24 x 24 x 24 = 13824

2268

2607

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

2269

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2608

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

2270

2609

New grid distribution: 2

2271

1 1: 24 1: 12 1: 12

2272

2 1: 24 1: 12 13: 24

2273

3 1: 24 13: 24 1: 12

2274

4 1: 24 13: 24 13: 24

2610

1 1: 12 13: 24 13: 24

2611

2 13: 24 1: 12 1: 12

2612

3 13: 24 1: 12 13: 24

2613

4 13: 24 13: 24 1: 12

2614

5 1: 12 1: 12 13: 24

2615

6 1: 12 1: 12 1: 12

2616

7 13: 24 13: 24 13: 24

2617

8 1: 12 13: 24 1: 12

2275

2618

New grid distribution: 3

2276

1 1: 24 1: 12 1: 12

2277

2 1: 24 1: 12 13: 24

2278

3 1: 24 13: 24 1: 12

2279

4 1: 24 13: 24 13: 24

2619

1 1: 12 13: 24 13: 24

2620

2 13: 24 1: 12 1: 12

2621

3 13: 24 1: 12 13: 24

2622

4 13: 24 13: 24 1: 12

2623

5 1: 12 1: 12 13: 24

2624

6 1: 12 1: 12 1: 12

2625

7 13: 24 13: 24 13: 24

2626

8 1: 12 13: 24 1: 12

2280

2627

Setting up quadratic distribution...

2281

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2282

PhiOnMesh: Number of (b)points on node 0 = 3456

2283

PhiOnMesh: nlist on node 0 = 65288

2284

2285

siesta: Eharris(eV) = -6832.101225

2286

2287

2288

siesta: Eharris(eV) = -6832.101225

2289

2628

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

2629

PhiOnMesh: Number of (b)points on node 0 = 1728

2630

PhiOnMesh: nlist on node 0 = 32443

2631

2632

siesta: Eharris(eV) = -6832.101225

2633

2634

2635

siesta: Eharris(eV) = -6832.101225

2636

2637

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

2638

Geom step, scf iteration, dmax: 21 1 0.864390

2290

2639

2291

2640

Using DM_out to compute the final energy and forces

2641

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2292

2642

2293

2643

siesta: Atomic forces (eV/Ang):

2294

2644

----------------------------------------

2295

Tot -0.000000 0.000000 -0.000000

2645

Tot 0.000000 0.000000 0.000000

2296

2646

----------------------------------------

2297

2647

Max 0.138641

2298

2648

Res 0.045959 sqrt( Sum f_i^2 / 3N )

2308

2658

-0.002090 -0.031093 -0.002090

2309

2659

-0.002090 -0.002090 -0.031093

2310

2660

2311

siesta: Pressure (static): 49.81757290 kBar

2661

siesta: Pressure (static): 49.81757201 kBar

2312

2662

2313

2663

siesta: Stress tensor (total) (eV/Ang**3):

2314

2664

-0.031093 -0.002090 -0.002090

2315

2665

-0.002090 -0.031093 -0.002090

2316

2666

-0.002090 -0.002090 -0.031093

2317

2667

2318

siesta: Pressure (total): 49.81757290 kBar

2668

siesta: Pressure (total): 49.81757201 kBar

2319

2669

FIRE: istep, dt, firenpos, firealf, magv

2320

2670

FIRE: 21 1.1072 1 0.1000 0.0007

2321

2671

2335

2685

outcell: Cell volume (Ang**3) : 1280.8241

2336

2686

<dSpData1D:S at geom step 22

2337

2687

<sparsity:sparsity for geom step 22

2338

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

2339

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

2688

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

2689

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

2340

2690

refcount: 1>

2341

New_DM. Step: 22

2691

new_DM -- step: 22

2342

2692

Initializing Density Matrix...

2343

DM after filling with atomic data:

2344

<dSpData2D:(DM initialized from atoms)

2693

DM filled with atomic data:

2694

<dSpData2D:DM initialized from atoms

2345

2695

<sparsity:sparsity for geom step 22

2346

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

2347

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

2696

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

2697

<dData2D:DM n=5616 m=1, refcount: 1>

2348

2698

refcount: 1>

2699

2700

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2349

2701

New grid distribution: 1

2350

1 1: 24 1: 12 1: 12

2351

2 1: 24 1: 12 13: 24

2352

3 1: 24 13: 24 1: 12

2353

4 1: 24 13: 24 13: 24

2702

1 1: 24 1: 12 1: 6

2703

2 1: 24 1: 12 7: 12

2704

3 1: 24 1: 12 13: 18

2705

4 1: 24 1: 12 19: 24

2706

5 1: 24 13: 24 1: 6

2707

6 1: 24 13: 24 7: 12

2708

7 1: 24 13: 24 13: 18

2709

8 1: 24 13: 24 19: 24

2354

2710

2355

2711

InitMesh: MESH = 48 x 48 x 48 = 110592

2356

2712

InitMesh: (bp) = 24 x 24 x 24 = 13824

2357

2713

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

2358

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2714

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

2359

2715

New grid distribution: 2

2360

1 1: 24 1: 12 1: 12

2361

2 1: 24 1: 12 13: 24

2362

3 1: 24 13: 24 1: 12

2363

4 1: 24 13: 24 13: 24

2716

1 1: 12 13: 24 13: 24

2717

2 13: 24 1: 12 1: 12

2718

3 13: 24 1: 12 13: 24

2719

4 13: 24 13: 24 1: 12

2720

5 1: 12 1: 12 13: 24

2721

6 1: 12 1: 12 1: 12

2722

7 13: 24 13: 24 13: 24

2723

8 1: 12 13: 24 1: 12

2364

2724

New grid distribution: 3

2365

1 1: 24 1: 12 1: 12

2366

2 1: 24 1: 12 13: 24

2367

3 1: 24 13: 24 1: 12

2368

4 1: 24 13: 24 13: 24

2725

1 1: 12 13: 24 13: 24

2726

2 13: 24 1: 12 1: 12

2727

3 13: 24 1: 12 13: 24

2728

4 13: 24 13: 24 1: 12

2729

5 1: 12 1: 12 13: 24

2730

6 1: 12 1: 12 1: 12

2731

7 13: 24 13: 24 13: 24

2732

8 1: 12 13: 24 1: 12

2369

2733

Setting up quadratic distribution...

2370

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2371

PhiOnMesh: Number of (b)points on node 0 = 3456

2372

PhiOnMesh: nlist on node 0 = 65288

2373

2374

siesta: Eharris(eV) = -6832.101592

2375

2376

2377

siesta: Eharris(eV) = -6832.101592

2378

2734

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

2735

PhiOnMesh: Number of (b)points on node 0 = 1728

2736

PhiOnMesh: nlist on node 0 = 32443

2737

2738

siesta: Eharris(eV) = -6832.101592

2739

2740

2741

siesta: Eharris(eV) = -6832.101592

2742

2743

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

2744

Geom step, scf iteration, dmax: 22 1 0.864359

2379

2745

2380

2746

Using DM_out to compute the final energy and forces

2747

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2381

2748

2382

2749

siesta: Atomic forces (eV/Ang):

2383

2750

----------------------------------------

2384

Tot -0.000000 0.000000 -0.000000

2751

Tot 0.000000 0.000000 0.000000

2385

2752

----------------------------------------

2386

2753

Max 0.133072

2387

2754

Res 0.045059 sqrt( Sum f_i^2 / 3N )

2397

2764

-0.002113 -0.031121 -0.002113

2398

2765

-0.002113 -0.002113 -0.031121

2399

2766

2400

siesta: Pressure (static): 49.86141240 kBar

2767

siesta: Pressure (static): 49.86141218 kBar

2401

2768

2402

2769

siesta: Stress tensor (total) (eV/Ang**3):

2403

2770

-0.031121 -0.002113 -0.002113

2404

2771

-0.002113 -0.031121 -0.002113

2405

2772

-0.002113 -0.002113 -0.031121

2406

2773

2407

siesta: Pressure (total): 49.86151994 kBar

2774

siesta: Pressure (total): 49.86151971 kBar

2408

2775

FIRE: istep, dt, firenpos, firealf, magv

2409

2776

FIRE: 22 1.1072 2 0.1000 0.0013

2410

2777

2424

2791

outcell: Cell volume (Ang**3) : 1280.8241

2425

2792

<dSpData1D:S at geom step 23

2426

2793

<sparsity:sparsity for geom step 23

2427

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

2428

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

2794

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

2795

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

2429

2796

refcount: 1>

2430

New_DM. Step: 23

2797

new_DM -- step: 23

2431

2798

Initializing Density Matrix...

2432

DM after filling with atomic data:

2433

<dSpData2D:(DM initialized from atoms)

2799

DM filled with atomic data:

2800

<dSpData2D:DM initialized from atoms

2434

2801

<sparsity:sparsity for geom step 23

2435

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

2436

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

2802

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

2803

<dData2D:DM n=5616 m=1, refcount: 1>

2437

2804

refcount: 1>

2805

2806

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2438

2807

New grid distribution: 1

2439

1 1: 24 1: 12 1: 12

2440

2 1: 24 1: 12 13: 24

2441

3 1: 24 13: 24 1: 12

2442

4 1: 24 13: 24 13: 24

2808

1 1: 24 1: 12 1: 6

2809

2 1: 24 1: 12 7: 12

2810

3 1: 24 1: 12 13: 18

2811

4 1: 24 1: 12 19: 24

2812

5 1: 24 13: 24 1: 6

2813

6 1: 24 13: 24 7: 12

2814

7 1: 24 13: 24 13: 18

2815

8 1: 24 13: 24 19: 24

2443

2816

2444

2817

InitMesh: MESH = 48 x 48 x 48 = 110592

2445

2818

InitMesh: (bp) = 24 x 24 x 24 = 13824

2446

2819

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

2447

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2820

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

2448

2821

New grid distribution: 2

2449

1 1: 24 1: 12 1: 12

2450

2 1: 24 1: 12 13: 24

2451

3 1: 24 13: 24 1: 12

2452

4 1: 24 13: 24 13: 24

2822

1 1: 12 13: 24 13: 24

2823

2 13: 24 1: 12 1: 12

2824

3 13: 24 1: 12 13: 24

2825

4 13: 24 13: 24 1: 12

2826

5 1: 12 1: 12 13: 24

2827

6 1: 12 1: 12 1: 12

2828

7 13: 24 13: 24 13: 24

2829

8 1: 12 13: 24 1: 12

2453

2830

New grid distribution: 3

2454

1 1: 24 1: 12 1: 12

2455

2 1: 24 1: 12 13: 24

2456

3 1: 24 13: 24 1: 12

2457

4 1: 24 13: 24 13: 24

2831

1 1: 12 13: 24 13: 24

2832

2 13: 24 1: 12 1: 12

2833

3 13: 24 1: 12 13: 24

2834

4 13: 24 13: 24 1: 12

2835

5 1: 12 1: 12 13: 24

2836

6 1: 12 1: 12 1: 12

2837

7 13: 24 13: 24 13: 24

2838

8 1: 12 13: 24 1: 12

2458

2839

Setting up quadratic distribution...

2459

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2460

PhiOnMesh: Number of (b)points on node 0 = 3456

2461

PhiOnMesh: nlist on node 0 = 65272

2462

2463

siesta: Eharris(eV) = -6832.102181

2464

2465

2466

siesta: Eharris(eV) = -6832.102181

2467

2840

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

2841

PhiOnMesh: Number of (b)points on node 0 = 1728

2842

PhiOnMesh: nlist on node 0 = 32443

2843

2844

siesta: Eharris(eV) = -6832.102181

2845

2846

2847

siesta: Eharris(eV) = -6832.102181

2848

2849

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

2850

Geom step, scf iteration, dmax: 23 1 0.864309

2468

2851

2469

2852

Using DM_out to compute the final energy and forces

2853

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2470

2854

2471

2855

siesta: Atomic forces (eV/Ang):

2472

2856

----------------------------------------

2473

Tot 0.000000 -0.000000 -0.000000

2857

Tot 0.000000 0.000000 0.000000

2474

2858

----------------------------------------

2475

2859

Max 0.129395

2476

2860

Res 0.043918 sqrt( Sum f_i^2 / 3N )

2486

2870

-0.002106 -0.031129 -0.002106

2487

2871

-0.002106 -0.002106 -0.031129

2488

2872

2489

siesta: Pressure (static): 49.87445678 kBar

2873

siesta: Pressure (static): 49.87445708 kBar

2490

2874

2491

2875

siesta: Stress tensor (total) (eV/Ang**3):

2492

2876

-0.031129 -0.002106 -0.002106

2493

2877

-0.002106 -0.031129 -0.002106

2494

2878

-0.002106 -0.002106 -0.031129

2495

2879

2496

siesta: Pressure (total): 49.87486768 kBar

2880

siesta: Pressure (total): 49.87486798 kBar

2497

2881

FIRE: istep, dt, firenpos, firealf, magv

2498

2882

FIRE: 23 1.1072 3 0.1000 0.0019

2499

2883

2513

2897

outcell: Cell volume (Ang**3) : 1280.8241

2514

2898

<dSpData1D:S at geom step 24

2515

2899

<sparsity:sparsity for geom step 24

2516

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

2517

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

2900

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

2901

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

2518

2902

refcount: 1>

2519

New_DM. Step: 24

2903

new_DM -- step: 24

2520

2904

Initializing Density Matrix...

2521

DM after filling with atomic data:

2522

<dSpData2D:(DM initialized from atoms)

2905

DM filled with atomic data:

2906

<dSpData2D:DM initialized from atoms

2523

2907

<sparsity:sparsity for geom step 24

2524

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

2525

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

2908

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

2909

<dData2D:DM n=5616 m=1, refcount: 1>

2526

2910

refcount: 1>

2911

2912

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2527

2913

New grid distribution: 1

2528

1 1: 24 1: 12 1: 12

2529

2 1: 24 1: 12 13: 24

2530

3 1: 24 13: 24 1: 12

2531

4 1: 24 13: 24 13: 24

2914

1 1: 24 1: 12 1: 6

2915

2 1: 24 1: 12 7: 12

2916

3 1: 24 1: 12 13: 18

2917

4 1: 24 1: 12 19: 24

2918

5 1: 24 13: 24 1: 6

2919

6 1: 24 13: 24 7: 12

2920

7 1: 24 13: 24 13: 18

2921

8 1: 24 13: 24 19: 24

2532

2922

2533

2923

InitMesh: MESH = 48 x 48 x 48 = 110592

2534

2924

InitMesh: (bp) = 24 x 24 x 24 = 13824

2535

2925

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

2536

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2926

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

2537

2927

New grid distribution: 2

2538

1 1: 24 1: 12 1: 12

2539

2 1: 24 1: 12 13: 24

2540

3 1: 24 13: 24 1: 12

2541

4 1: 24 13: 24 13: 24

2928

1 1: 12 13: 24 13: 24

2929

2 13: 24 1: 12 1: 12

2930

3 13: 24 1: 12 13: 24

2931

4 13: 24 13: 24 1: 12

2932

5 1: 12 1: 12 13: 24

2933

6 1: 12 1: 12 1: 12

2934

7 13: 24 13: 24 13: 24

2935

8 1: 12 13: 24 1: 12

2542

2936

New grid distribution: 3

2543

1 1: 24 1: 12 1: 12

2544

2 1: 24 1: 12 13: 24

2545

3 1: 24 13: 24 1: 12

2546

4 1: 24 13: 24 13: 24

2937

1 1: 12 13: 24 13: 24

2938

2 13: 24 1: 12 1: 12

2939

3 13: 24 1: 12 13: 24

2940

4 13: 24 13: 24 1: 12

2941

5 1: 12 1: 12 13: 24

2942

6 1: 12 1: 12 1: 12

2943

7 13: 24 13: 24 13: 24

2944

8 1: 12 13: 24 1: 12

2547

2945

Setting up quadratic distribution...

2548

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2549

PhiOnMesh: Number of (b)points on node 0 = 3456

2550

PhiOnMesh: nlist on node 0 = 65272

2551

2552

siesta: Eharris(eV) = -6832.102968

2553

2554

2555

siesta: Eharris(eV) = -6832.102968

2556

2946

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

2947

PhiOnMesh: Number of (b)points on node 0 = 1728

2948

PhiOnMesh: nlist on node 0 = 32443

2949

2950

siesta: Eharris(eV) = -6832.102969

2951

2952

2953

siesta: Eharris(eV) = -6832.102969

2954

2955

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

2956

Geom step, scf iteration, dmax: 24 1 0.864241

2557

2957

2558

2958

Using DM_out to compute the final energy and forces

2959

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2559

2960

2560

2961

siesta: Atomic forces (eV/Ang):

2561

2962

----------------------------------------

2562

Tot -0.000000 0.000000 -0.000000

2963

Tot 0.000000 0.000000 -0.000000

2563

2964

----------------------------------------

2564

2965

Max 0.124331

2565

Res 0.042245 sqrt( Sum f_i^2 / 3N )

2966

Res 0.042246 sqrt( Sum f_i^2 / 3N )

2566

2967

----------------------------------------

2567

2968

Max 0.124331 constrained

2568

2969

2575

2976

-0.002097 -0.031130 -0.002097

2576

2977

-0.002097 -0.002097 -0.031130

2577

2978

2578

siesta: Pressure (static): 49.87601131 kBar

2979

siesta: Pressure (static): 49.87601477 kBar

2579

2980

2580

2981

siesta: Stress tensor (total) (eV/Ang**3):

2581

2982

-0.031130 -0.002097 -0.002097

2582

2983

-0.002097 -0.031130 -0.002097

2583

2984

-0.002097 -0.002097 -0.031130

2584

2985

2585

siesta: Pressure (total): 49.87690858 kBar

2986

siesta: Pressure (total): 49.87691204 kBar

2586

2987

FIRE: istep, dt, firenpos, firealf, magv

2587

2988

FIRE: 24 1.1072 4 0.1000 0.0025

2588

2989

2602

3003

outcell: Cell volume (Ang**3) : 1280.8241

2603

3004

<dSpData1D:S at geom step 25

2604

3005

<sparsity:sparsity for geom step 25

2605

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

2606

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

3006

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

3007

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

2607

3008

refcount: 1>

2608

New_DM. Step: 25

3009

new_DM -- step: 25

2609

3010

Initializing Density Matrix...

2610

DM after filling with atomic data:

2611

<dSpData2D:(DM initialized from atoms)

3011

DM filled with atomic data:

3012

<dSpData2D:DM initialized from atoms

2612

3013

<sparsity:sparsity for geom step 25

2613

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

2614

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

3014

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

3015

<dData2D:DM n=5616 m=1, refcount: 1>

2615

3016

refcount: 1>

3017

3018

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2616

3019

New grid distribution: 1

2617

1 1: 24 1: 12 1: 12

2618

2 1: 24 1: 12 13: 24

2619

3 1: 24 13: 24 1: 12

2620

4 1: 24 13: 24 13: 24

3020

1 1: 24 1: 12 1: 6

3021

2 1: 24 1: 12 7: 12

3022

3 1: 24 1: 12 13: 18

3023

4 1: 24 1: 12 19: 24

3024

5 1: 24 13: 24 1: 6

3025

6 1: 24 13: 24 7: 12

3026

7 1: 24 13: 24 13: 18

3027

8 1: 24 13: 24 19: 24

2621

3028

2622

3029

InitMesh: MESH = 48 x 48 x 48 = 110592

2623

3030

InitMesh: (bp) = 24 x 24 x 24 = 13824

2624

3031

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

2625

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3032

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

2626

3033

New grid distribution: 2

2627

1 1: 24 1: 12 1: 12

2628

2 1: 24 1: 12 13: 24

2629

3 1: 24 13: 24 1: 12

2630

4 1: 24 13: 24 13: 24

3034

1 1: 12 13: 24 13: 24

3035

2 13: 24 1: 12 1: 12

3036

3 13: 24 1: 12 13: 24

3037

4 13: 24 13: 24 1: 12

3038

5 1: 12 1: 12 13: 24

3039

6 1: 12 1: 12 1: 12

3040

7 13: 24 13: 24 13: 24

3041

8 1: 12 13: 24 1: 12

2631

3042

New grid distribution: 3

2632

1 1: 24 1: 12 1: 12

2633

2 1: 24 1: 12 13: 24

2634

3 1: 24 13: 24 1: 12

2635

4 1: 24 13: 24 13: 24

3043

1 1: 12 13: 24 13: 24

3044

2 13: 24 1: 12 1: 12

3045

3 13: 24 1: 12 13: 24

3046

4 13: 24 13: 24 1: 12

3047

5 1: 12 1: 12 13: 24

3048

6 1: 12 1: 12 1: 12

3049

7 13: 24 13: 24 13: 24

3050

8 1: 12 13: 24 1: 12

2636

3051

Setting up quadratic distribution...

2637

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2638

PhiOnMesh: Number of (b)points on node 0 = 3456

2639

PhiOnMesh: nlist on node 0 = 65272

2640

2641

siesta: Eharris(eV) = -6832.103920

2642

2643

2644

siesta: Eharris(eV) = -6832.103920

2645

3052

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

3053

PhiOnMesh: Number of (b)points on node 0 = 1728

3054

PhiOnMesh: nlist on node 0 = 32451

3055

3056

siesta: Eharris(eV) = -6832.103918

3057

3058

3059

siesta: Eharris(eV) = -6832.103918

3060

3061

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

3062

Geom step, scf iteration, dmax: 25 1 0.864155

2646

3063

2647

3064

Using DM_out to compute the final energy and forces

3065

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2648

3066

2649

3067

siesta: Atomic forces (eV/Ang):

2650

3068

----------------------------------------

2651

Tot -0.000000 0.000000 0.000000

3069

Tot 0.000000 0.000000 0.000000

2652

3070

----------------------------------------

2653

3071

Max 0.118140

2654

3072

Res 0.040273 sqrt( Sum f_i^2 / 3N )

2664

3082

-0.002086 -0.031133 -0.002086

2665

3083

-0.002086 -0.002086 -0.031133

2666

3084

2667

siesta: Pressure (static): 49.88083702 kBar

3085

siesta: Pressure (static): 49.88083640 kBar

2668

3086

2669

3087

siesta: Stress tensor (total) (eV/Ang**3):

2670

3088

-0.031134 -0.002086 -0.002086

2671

3089

-0.002086 -0.031134 -0.002086

2672

3090

-0.002086 -0.002086 -0.031134

2673

3091

2674

siesta: Pressure (total): 49.88238394 kBar

3092

siesta: Pressure (total): 49.88238332 kBar

2675

3093

FIRE: istep, dt, firenpos, firealf, magv

2676

3094

FIRE: 25 1.1072 5 0.1000 0.0031

2677

3095

2691

3109

outcell: Cell volume (Ang**3) : 1280.8241

2692

3110

<dSpData1D:S at geom step 26

2693

3111

<sparsity:sparsity for geom step 26

2694

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

2695

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

3112

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

3113

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

2696

3114

refcount: 1>

2697

New_DM. Step: 26

3115

new_DM -- step: 26

2698

3116

Initializing Density Matrix...

2699

DM after filling with atomic data:

2700

<dSpData2D:(DM initialized from atoms)

3117

DM filled with atomic data:

3118

<dSpData2D:DM initialized from atoms

2701

3119

<sparsity:sparsity for geom step 26

2702

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

2703

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

3120

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

3121

<dData2D:DM n=5616 m=1, refcount: 1>

2704

3122

refcount: 1>

3123

3124

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2705

3125

New grid distribution: 1

2706

1 1: 24 1: 12 1: 12

2707

2 1: 24 1: 12 13: 24

2708

3 1: 24 13: 24 1: 12

2709

4 1: 24 13: 24 13: 24

3126

1 1: 24 1: 12 1: 6

3127

2 1: 24 1: 12 7: 12

3128

3 1: 24 1: 12 13: 18

3129

4 1: 24 1: 12 19: 24

3130

5 1: 24 13: 24 1: 6

3131

6 1: 24 13: 24 7: 12

3132

7 1: 24 13: 24 13: 18

3133

8 1: 24 13: 24 19: 24

2710

3134

2711

3135

InitMesh: MESH = 48 x 48 x 48 = 110592

2712

3136

InitMesh: (bp) = 24 x 24 x 24 = 13824

2713

3137

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

2714

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3138

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

2715

3139

New grid distribution: 2

2716

1 1: 24 1: 12 1: 12

2717

2 1: 24 1: 12 13: 24

2718

3 1: 24 13: 24 1: 12

2719

4 1: 24 13: 24 13: 24

3140

1 1: 12 13: 24 13: 24

3141

2 13: 24 1: 12 1: 12

3142

3 13: 24 1: 12 13: 24

3143

4 13: 24 13: 24 1: 12

3144

5 1: 12 1: 12 13: 24

3145

6 1: 12 1: 12 1: 12

3146

7 13: 24 13: 24 13: 24

3147

8 1: 12 13: 24 1: 12

2720

3148

New grid distribution: 3

2721

1 1: 24 1: 12 1: 12

2722

2 1: 24 1: 12 13: 24

2723

3 1: 24 13: 24 1: 12

2724

4 1: 24 13: 24 13: 24

3149

1 1: 12 13: 24 13: 24

3150

2 13: 24 1: 12 1: 12

3151

3 13: 24 1: 12 13: 24

3152

4 13: 24 13: 24 1: 12

3153

5 1: 12 1: 12 13: 24

3154

6 1: 12 1: 12 1: 12

3155

7 13: 24 13: 24 13: 24

3156

8 1: 12 13: 24 1: 12

2725

3157

Setting up quadratic distribution...

2726

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2727

PhiOnMesh: Number of (b)points on node 0 = 3456

2728

PhiOnMesh: nlist on node 0 = 65264

2729

2730

siesta: Eharris(eV) = -6832.104998

2731

2732

2733

siesta: Eharris(eV) = -6832.104998

2734

3158

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

3159

PhiOnMesh: Number of (b)points on node 0 = 1728

3160

PhiOnMesh: nlist on node 0 = 32443

3161

3162

siesta: Eharris(eV) = -6832.104998

3163

3164

3165

siesta: Eharris(eV) = -6832.104998

3166

3167

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

3168

Geom step, scf iteration, dmax: 26 1 0.864053

2735

3169

2736

3170

Using DM_out to compute the final energy and forces

3171

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2737

3172

2738

3173

siesta: Atomic forces (eV/Ang):

2739

3174

----------------------------------------

2740

Tot 0.000000 0.000000 0.000000

3175

Tot 0.000000 0.000000 -0.000000

2741

3176

----------------------------------------

2742

3177

Max 0.111626

2743

3178

Res 0.037349 sqrt( Sum f_i^2 / 3N )

2753

3188

-0.002144 -0.030912 -0.002144

2754

3189

-0.002144 -0.002144 -0.030912

2755

3190

2756

siesta: Pressure (static): 49.52726032 kBar

3191

siesta: Pressure (static): 49.52725987 kBar

2757

3192

2758

3193

siesta: Stress tensor (total) (eV/Ang**3):

2759

3194

-0.030914 -0.002144 -0.002144

2760

3195

-0.002144 -0.030914 -0.002144

2761

3196

-0.002144 -0.002144 -0.030914

2762

3197

2763

siesta: Pressure (total): 49.52959361 kBar

3198

siesta: Pressure (total): 49.52959316 kBar

2764

3199

FIRE: istep, dt, firenpos, firealf, magv

2765

3200

FIRE: 26 1.1072 6 0.1000 0.0036

2766

3201

2780

3215

outcell: Cell volume (Ang**3) : 1280.8241

2781

3216

<dSpData1D:S at geom step 27

2782

3217

<sparsity:sparsity for geom step 27

2783

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

2784

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

3218

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

3219

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

2785

3220

refcount: 1>

2786

New_DM. Step: 27

3221

new_DM -- step: 27

2787

3222

Initializing Density Matrix...

2788

DM after filling with atomic data:

2789

<dSpData2D:(DM initialized from atoms)

3223

DM filled with atomic data:

3224

<dSpData2D:DM initialized from atoms

2790

3225

<sparsity:sparsity for geom step 27

2791

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

2792

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

3226

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

3227

<dData2D:DM n=5616 m=1, refcount: 1>

2793

3228

refcount: 1>

3229

3230

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2794

3231

New grid distribution: 1

2795

1 1: 24 1: 12 1: 12

2796

2 1: 24 1: 12 13: 24

2797

3 1: 24 13: 24 1: 12

2798

4 1: 24 13: 24 13: 24

3232

1 1: 24 1: 12 1: 6

3233

2 1: 24 1: 12 7: 12

3234

3 1: 24 1: 12 13: 18

3235

4 1: 24 1: 12 19: 24

3236

5 1: 24 13: 24 1: 6

3237

6 1: 24 13: 24 7: 12

3238

7 1: 24 13: 24 13: 18

3239

8 1: 24 13: 24 19: 24

2799

3240

2800

3241

InitMesh: MESH = 48 x 48 x 48 = 110592

2801

3242

InitMesh: (bp) = 24 x 24 x 24 = 13824

2802

3243

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

2803

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3244

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

2804

3245

New grid distribution: 2

2805

1 1: 24 1: 12 1: 12

2806

2 1: 24 1: 12 13: 24

2807

3 1: 24 13: 24 1: 12

2808

4 1: 24 13: 24 13: 24

3246

1 1: 12 13: 24 13: 24

3247

2 13: 24 1: 12 1: 12

3248

3 13: 24 1: 12 13: 24

3249

4 13: 24 13: 24 1: 12

3250

5 1: 12 1: 12 13: 24

3251

6 1: 12 1: 12 1: 12

3252

7 13: 24 13: 24 13: 24

3253

8 1: 12 13: 24 1: 12

2809

3254

New grid distribution: 3

2810

1 1: 24 1: 12 1: 12

2811

2 1: 24 1: 12 13: 24

2812

3 1: 24 13: 24 1: 12

2813

4 1: 24 13: 24 13: 24

3255

1 1: 12 13: 24 13: 24

3256

2 13: 24 1: 12 1: 12

3257

3 13: 24 1: 12 13: 24

3258

4 13: 24 13: 24 1: 12

3259

5 1: 12 1: 12 13: 24

3260

6 1: 12 1: 12 1: 12

3261

7 13: 24 13: 24 13: 24

3262

8 1: 12 13: 24 1: 12

2814

3263

Setting up quadratic distribution...

2815

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2816

PhiOnMesh: Number of (b)points on node 0 = 3456

2817

PhiOnMesh: nlist on node 0 = 65272

2818

2819

siesta: Eharris(eV) = -6832.106139

2820

2821

2822

siesta: Eharris(eV) = -6832.106139

2823

3264

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

3265

PhiOnMesh: Number of (b)points on node 0 = 1728

3266

PhiOnMesh: nlist on node 0 = 32435

3267

3268

siesta: Eharris(eV) = -6832.106139

3269

3270

3271

siesta: Eharris(eV) = -6832.106139

3272

3273

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

3274

Geom step, scf iteration, dmax: 27 1 0.863942

2824

3275

2825

3276

Using DM_out to compute the final energy and forces

3277

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2826

3278

2827

3279

siesta: Atomic forces (eV/Ang):

2828

3280

----------------------------------------

2829

Tot -0.000000 -0.000000 -0.000000

3281

Tot 0.000000 0.000000 0.000000

2830

3282

----------------------------------------

2831

3283

Max 0.103697

2832

3284

Res 0.034904 sqrt( Sum f_i^2 / 3N )

2842

3294

-0.002133 -0.030911 -0.002133

2843

3295

-0.002133 -0.002133 -0.030911

2844

3296

2845

siesta: Pressure (static): 49.52578676 kBar

3297

siesta: Pressure (static): 49.52578719 kBar

2846

3298

2847

3299

siesta: Stress tensor (total) (eV/Ang**3):

2848

3300

-0.030913 -0.002133 -0.002133

2849

3301

-0.002133 -0.030913 -0.002133

2850

3302

-0.002133 -0.002133 -0.030913

2851

3303

2852

siesta: Pressure (total): 49.52899648 kBar

3304

siesta: Pressure (total): 49.52899691 kBar

2853

3305

FIRE: istep, dt, firenpos, firealf, magv

2854

3306

FIRE: 27 1.2179 7 0.0990 0.0041

2855

3307

2869

3321

outcell: Cell volume (Ang**3) : 1280.8241

2870

3322

<dSpData1D:S at geom step 28

2871

3323

<sparsity:sparsity for geom step 28

2872

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

2873

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

3324

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

3325

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

2874

3326

refcount: 1>

2875

New_DM. Step: 28

3327

new_DM -- step: 28

2876

3328

Initializing Density Matrix...

2877

DM after filling with atomic data:

2878

<dSpData2D:(DM initialized from atoms)

3329

DM filled with atomic data:

3330

<dSpData2D:DM initialized from atoms

2879

3331

<sparsity:sparsity for geom step 28

2880

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

2881

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

3332

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

3333

<dData2D:DM n=5616 m=1, refcount: 1>

2882

3334

refcount: 1>

3335

3336

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2883

3337

New grid distribution: 1

2884

1 1: 24 1: 12 1: 12

2885

2 1: 24 1: 12 13: 24

2886

3 1: 24 13: 24 1: 12

2887

4 1: 24 13: 24 13: 24

3338

1 1: 24 1: 12 1: 6

3339

2 1: 24 1: 12 7: 12

3340

3 1: 24 1: 12 13: 18

3341

4 1: 24 1: 12 19: 24

3342

5 1: 24 13: 24 1: 6

3343

6 1: 24 13: 24 7: 12

3344

7 1: 24 13: 24 13: 18

3345

8 1: 24 13: 24 19: 24

2888

3346

2889

3347

InitMesh: MESH = 48 x 48 x 48 = 110592

2890

3348

InitMesh: (bp) = 24 x 24 x 24 = 13824

2891

3349

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

2892

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3350

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

2893

3351

New grid distribution: 2

2894

1 1: 24 1: 12 1: 12

2895

2 1: 24 1: 12 13: 24

2896

3 1: 24 13: 24 1: 12

2897

4 1: 24 13: 24 13: 24

3352

1 1: 12 13: 24 13: 24

3353

2 13: 24 1: 12 1: 12

3354

3 13: 24 1: 12 13: 24

3355

4 13: 24 13: 24 1: 12

3356

5 1: 12 1: 12 13: 24

3357

6 1: 12 1: 12 1: 12

3358

7 13: 24 13: 24 13: 24

3359

8 1: 12 13: 24 1: 12

2898

3360

New grid distribution: 3

2899

1 1: 24 1: 12 1: 12

2900

2 1: 24 1: 12 13: 24

2901

3 1: 24 13: 24 1: 12

2902

4 1: 24 13: 24 13: 24

3361

1 1: 12 13: 24 13: 24

3362

2 13: 24 1: 12 1: 12

3363

3 13: 24 1: 12 13: 24

3364

4 13: 24 13: 24 1: 12

3365

5 1: 12 1: 12 13: 24

3366

6 1: 12 1: 12 1: 12

3367

7 13: 24 13: 24 13: 24

3368

8 1: 12 13: 24 1: 12

2903

3369

Setting up quadratic distribution...

2904

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2905

PhiOnMesh: Number of (b)points on node 0 = 3456

2906

PhiOnMesh: nlist on node 0 = 65272

2907

2908

siesta: Eharris(eV) = -6832.107435

2909

2910

2911

siesta: Eharris(eV) = -6832.107435

2912

3370

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

3371

PhiOnMesh: Number of (b)points on node 0 = 1728

3372

PhiOnMesh: nlist on node 0 = 32427

3373

3374

siesta: Eharris(eV) = -6832.107434

3375

3376

3377

siesta: Eharris(eV) = -6832.107434

3378

3379

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

3380

Geom step, scf iteration, dmax: 28 1 0.863813

2913

3381

2914

3382

Using DM_out to compute the final energy and forces

3383

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2915

3384

2916

3385

siesta: Atomic forces (eV/Ang):

2917

3386

----------------------------------------

2918

Tot 0.000000 -0.000000 -0.000000

3387

Tot 0.000000 0.000000 -0.000000

2919

3388

----------------------------------------

2920

3389

Max 0.093977

2921

3390

Res 0.032079 sqrt( Sum f_i^2 / 3N )

2931

3400

-0.002113 -0.030921 -0.002113

2932

3401

-0.002113 -0.002113 -0.030921

2933

3402

2934

siesta: Pressure (static): 49.54121572 kBar

3403

siesta: Pressure (static): 49.54121460 kBar

2935

3404

2936

3405

siesta: Stress tensor (total) (eV/Ang**3):

2937

3406

-0.030923 -0.002114 -0.002114

2938

3407

-0.002114 -0.030923 -0.002114

2939

3408

-0.002114 -0.002114 -0.030923

2940

3409

2941

siesta: Pressure (total): 49.54535949 kBar

3410

siesta: Pressure (total): 49.54535838 kBar

2942

3411

FIRE: istep, dt, firenpos, firealf, magv

2943

3412

FIRE: 28 1.3397 8 0.0980 0.0046

2944

3413

2958

3427

outcell: Cell volume (Ang**3) : 1280.8241

2959

3428

<dSpData1D:S at geom step 29

2960

3429

<sparsity:sparsity for geom step 29

2961

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

2962

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

3430

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

3431

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

2963

3432

refcount: 1>

2964

New_DM. Step: 29

3433

new_DM -- step: 29

2965

3434

Initializing Density Matrix...

2966

DM after filling with atomic data:

2967

<dSpData2D:(DM initialized from atoms)

3435

DM filled with atomic data:

3436

<dSpData2D:DM initialized from atoms

2968

3437

<sparsity:sparsity for geom step 29

2969

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

2970

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

3438

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

3439

<dData2D:DM n=5616 m=1, refcount: 1>

2971

3440

refcount: 1>

3441

3442

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

2972

3443

New grid distribution: 1

2973

1 1: 24 1: 12 1: 12

2974

2 1: 24 1: 12 13: 24

2975

3 1: 24 13: 24 1: 12

2976

4 1: 24 13: 24 13: 24

3444

1 1: 24 1: 12 1: 6

3445

2 1: 24 1: 12 7: 12

3446

3 1: 24 1: 12 13: 18

3447

4 1: 24 1: 12 19: 24

3448

5 1: 24 13: 24 1: 6

3449

6 1: 24 13: 24 7: 12

3450

7 1: 24 13: 24 13: 18

3451

8 1: 24 13: 24 19: 24

2977

3452

2978

3453

InitMesh: MESH = 48 x 48 x 48 = 110592

2979

3454

InitMesh: (bp) = 24 x 24 x 24 = 13824

2980

3455

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

2981

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3456

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

2982

3457

New grid distribution: 2

2983

1 1: 24 1: 12 1: 12

2984

2 1: 24 1: 12 13: 24

2985

3 1: 24 13: 24 1: 12

2986

4 1: 24 13: 24 13: 24

3458

1 1: 12 13: 24 13: 24

3459

2 13: 24 1: 12 1: 12

3460

3 13: 24 1: 12 13: 24

3461

4 13: 24 13: 24 1: 12

3462

5 1: 12 1: 12 13: 24

3463

6 1: 12 1: 12 1: 12

3464

7 13: 24 13: 24 13: 24

3465

8 1: 12 13: 24 1: 12

2987

3466

New grid distribution: 3

2988

1 1: 24 1: 12 1: 12

2989

2 1: 24 1: 12 13: 24

2990

3 1: 24 13: 24 1: 12

2991

4 1: 24 13: 24 13: 24

3467

1 1: 12 13: 24 13: 24

3468

2 13: 24 1: 12 1: 12

3469

3 13: 24 1: 12 13: 24

3470

4 13: 24 13: 24 1: 12

3471

5 1: 12 1: 12 13: 24

3472

6 1: 12 1: 12 1: 12

3473

7 13: 24 13: 24 13: 24

3474

8 1: 12 13: 24 1: 12

2992

3475

Setting up quadratic distribution...

2993

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

2994

PhiOnMesh: Number of (b)points on node 0 = 3456

2995

PhiOnMesh: nlist on node 0 = 65268

2996

2997

siesta: Eharris(eV) = -6832.108841

2998

2999

3000

siesta: Eharris(eV) = -6832.108841

3001

3476

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

3477

PhiOnMesh: Number of (b)points on node 0 = 1728

3478

PhiOnMesh: nlist on node 0 = 32427

3479

3480

siesta: Eharris(eV) = -6832.108841

3481

3482

3483

siesta: Eharris(eV) = -6832.108841

3484

3485

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

3486

Geom step, scf iteration, dmax: 29 1 0.863663

3002

3487

3003

3488

Using DM_out to compute the final energy and forces

3489

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3004

3490

3005

3491

siesta: Atomic forces (eV/Ang):

3006

3492

----------------------------------------

3007

Tot -0.000000 0.000000 -0.000000

3493

Tot -0.000000 -0.000000 -0.000000

3008

3494

----------------------------------------

3009

3495

Max 0.083104

3010

3496

Res 0.027150 sqrt( Sum f_i^2 / 3N )

3020

3506

-0.002015 -0.030858 -0.002015

3021

3507

-0.002015 -0.002015 -0.030858

3022

3508

3023

siesta: Pressure (static): 49.44064687 kBar

3509

siesta: Pressure (static): 49.44064554 kBar

3024

3510

3025

3511

siesta: Stress tensor (total) (eV/Ang**3):

3026

3512

-0.030861 -0.002016 -0.002016

3027

3513

-0.002016 -0.030861 -0.002016

3028

3514

-0.002016 -0.002016 -0.030861

3029

3515

3030

siesta: Pressure (total): 49.44585593 kBar

3516

siesta: Pressure (total): 49.44585460 kBar

3031

3517

FIRE: istep, dt, firenpos, firealf, magv

3032

3518

FIRE: 29 1.4737 9 0.0970 0.0051

3033

3519

3047

3533

outcell: Cell volume (Ang**3) : 1280.8241

3048

3534

<dSpData1D:S at geom step 30

3049

3535

<sparsity:sparsity for geom step 30

3050

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

3051

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

3536

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

3537

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

3052

3538

refcount: 1>

3053

New_DM. Step: 30

3539

new_DM -- step: 30

3054

3540

Initializing Density Matrix...

3055

DM after filling with atomic data:

3056

<dSpData2D:(DM initialized from atoms)

3541

DM filled with atomic data:

3542

<dSpData2D:DM initialized from atoms

3057

3543

<sparsity:sparsity for geom step 30

3058

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

3059

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

3544

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

3545

<dData2D:DM n=5616 m=1, refcount: 1>

3060

3546

refcount: 1>

3547

3548

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3061

3549

New grid distribution: 1

3062

1 1: 24 1: 12 1: 12

3063

2 1: 24 1: 12 13: 24

3064

3 1: 24 13: 24 1: 12

3065

4 1: 24 13: 24 13: 24

3550

1 1: 24 1: 12 1: 6

3551

2 1: 24 1: 12 7: 12

3552

3 1: 24 1: 12 13: 18

3553

4 1: 24 1: 12 19: 24

3554

5 1: 24 13: 24 1: 6

3555

6 1: 24 13: 24 7: 12

3556

7 1: 24 13: 24 13: 18

3557

8 1: 24 13: 24 19: 24

3066

3558

3067

3559

InitMesh: MESH = 48 x 48 x 48 = 110592

3068

3560

InitMesh: (bp) = 24 x 24 x 24 = 13824

3069

3561

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

3070

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3562

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

3071

3563

New grid distribution: 2

3072

1 1: 24 1: 12 1: 12

3073

2 1: 24 1: 12 13: 24

3074

3 1: 24 13: 24 1: 12

3075

4 1: 24 13: 24 13: 24

3564

1 1: 12 13: 24 13: 24

3565

2 13: 24 1: 12 1: 12

3566

3 13: 24 1: 12 13: 24

3567

4 13: 24 13: 24 1: 12

3568

5 1: 12 1: 12 13: 24

3569

6 1: 12 1: 12 1: 12

3570

7 13: 24 13: 24 13: 24

3571

8 1: 12 13: 24 1: 12

3076

3572

New grid distribution: 3

3077

1 1: 24 1: 12 1: 12

3078

2 1: 24 1: 12 13: 24

3079

3 1: 24 13: 24 1: 12

3080

4 1: 24 13: 24 13: 24

3573

1 1: 12 13: 24 13: 24

3574

2 13: 24 1: 12 1: 12

3575

3 13: 24 1: 12 13: 24

3576

4 13: 24 13: 24 1: 12

3577

5 1: 12 1: 12 13: 24

3578

6 1: 12 1: 12 1: 12

3579

7 13: 24 13: 24 13: 24

3580

8 1: 12 13: 24 1: 12

3081

3581

Setting up quadratic distribution...

3082

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3083

PhiOnMesh: Number of (b)points on node 0 = 3456

3084

PhiOnMesh: nlist on node 0 = 65300

3085

3086

siesta: Eharris(eV) = -6832.110218

3087

3088

3089

siesta: Eharris(eV) = -6832.110218

3090

3582

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

3583

PhiOnMesh: Number of (b)points on node 0 = 1728

3584

PhiOnMesh: nlist on node 0 = 32419

3585

3586

siesta: Eharris(eV) = -6832.110218

3587

3588

3589

siesta: Eharris(eV) = -6832.110218

3590

3591

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

3592

Geom step, scf iteration, dmax: 30 1 0.863499

3091

3593

3092

3594

Using DM_out to compute the final energy and forces

3595

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3093

3596

3094

3597

siesta: Atomic forces (eV/Ang):

3095

3598

----------------------------------------

3096

Tot -0.000000 -0.000000 -0.000000

3599

Tot -0.000000 -0.000000 0.000000

3097

3600

----------------------------------------

3098

3601

Max 0.065018

3099

3602

Res 0.023279 sqrt( Sum f_i^2 / 3N )

3109

3612

-0.002040 -0.030716 -0.002040

3110

3613

-0.002040 -0.002040 -0.030716

3111

3614

3112

siesta: Pressure (static): 49.21267416 kBar

3615

siesta: Pressure (static): 49.21267360 kBar

3113

3616

3114

3617

siesta: Stress tensor (total) (eV/Ang**3):

3115

3618

-0.030720 -0.002041 -0.002041

3116

3619

-0.002041 -0.030720 -0.002041

3117

3620

-0.002041 -0.002041 -0.030720

3118

3621

3119

siesta: Pressure (total): 49.21901037 kBar

3622

siesta: Pressure (total): 49.21900982 kBar

3120

3623

FIRE: istep, dt, firenpos, firealf, magv

3121

3624

FIRE: 30 1.6211 10 0.0961 0.0056

3122

3625

3136

3639

outcell: Cell volume (Ang**3) : 1280.8241

3137

3640

<dSpData1D:S at geom step 31

3138

3641

<sparsity:sparsity for geom step 31

3139

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

3140

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

3642

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

3643

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

3141

3644

refcount: 1>

3142

New_DM. Step: 31

3645

new_DM -- step: 31

3143

3646

Initializing Density Matrix...

3144

DM after filling with atomic data:

3145

<dSpData2D:(DM initialized from atoms)

3647

DM filled with atomic data:

3648

<dSpData2D:DM initialized from atoms

3146

3649

<sparsity:sparsity for geom step 31

3147

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

3148

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

3650

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

3651

<dData2D:DM n=5616 m=1, refcount: 1>

3149

3652

refcount: 1>

3653

3654

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3150

3655

New grid distribution: 1

3151

1 1: 24 1: 12 1: 12

3152

2 1: 24 1: 12 13: 24

3153

3 1: 24 13: 24 1: 12

3154

4 1: 24 13: 24 13: 24

3656

1 1: 24 1: 12 1: 6

3657

2 1: 24 1: 12 7: 12

3658

3 1: 24 1: 12 13: 18

3659

4 1: 24 1: 12 19: 24

3660

5 1: 24 13: 24 1: 6

3661

6 1: 24 13: 24 7: 12

3662

7 1: 24 13: 24 13: 18

3663

8 1: 24 13: 24 19: 24

3155

3664

3156

3665

InitMesh: MESH = 48 x 48 x 48 = 110592

3157

3666

InitMesh: (bp) = 24 x 24 x 24 = 13824

3158

3667

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

3159

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3668

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

3160

3669

New grid distribution: 2

3161

1 1: 24 1: 12 1: 12

3162

2 1: 24 1: 12 13: 24

3163

3 1: 24 13: 24 1: 12

3164

4 1: 24 13: 24 13: 24

3670

1 1: 12 13: 24 13: 24

3671

2 13: 24 1: 12 1: 12

3672

3 13: 24 1: 12 13: 24

3673

4 13: 24 13: 24 1: 12

3674

5 1: 12 1: 12 13: 24

3675

6 1: 12 1: 12 1: 12

3676

7 13: 24 13: 24 13: 24

3677

8 1: 12 13: 24 1: 12

3165

3678

New grid distribution: 3

3166

1 1: 24 1: 12 1: 12

3167

2 1: 24 1: 12 13: 24

3168

3 1: 24 13: 24 1: 12

3169

4 1: 24 13: 24 13: 24

3679

1 1: 12 13: 24 13: 24

3680

2 13: 24 1: 12 1: 12

3681

3 13: 24 1: 12 13: 24

3682

4 13: 24 13: 24 1: 12

3683

5 1: 12 1: 12 13: 24

3684

6 1: 12 1: 12 1: 12

3685

7 13: 24 13: 24 13: 24

3686

8 1: 12 13: 24 1: 12

3170

3687

Setting up quadratic distribution...

3171

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3172

PhiOnMesh: Number of (b)points on node 0 = 3456

3173

PhiOnMesh: nlist on node 0 = 65324

3174

3175

siesta: Eharris(eV) = -6832.111538

3176

3177

3178

siesta: Eharris(eV) = -6832.111538

3179

3688

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

3689

PhiOnMesh: Number of (b)points on node 0 = 1728

3690

PhiOnMesh: nlist on node 0 = 32403

3691

3692

siesta: Eharris(eV) = -6832.111537

3693

3694

3695

siesta: Eharris(eV) = -6832.111537

3696

3697

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

3698

Geom step, scf iteration, dmax: 31 1 0.863331

3180

3699

3181

3700

Using DM_out to compute the final energy and forces

3701

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3182

3702

3183

3703

siesta: Atomic forces (eV/Ang):

3184

3704

----------------------------------------

3185

Tot -0.000000 0.000000 0.000000

3705

Tot 0.000000 0.000000 0.000000

3186

3706

----------------------------------------

3187

3707

Max 0.048660

3188

3708

Res 0.020769 sqrt( Sum f_i^2 / 3N )

3198

3718

-0.001933 -0.030655 -0.001933

3199

3719

-0.001933 -0.001933 -0.030655

3200

3720

3201

siesta: Pressure (static): 49.11523524 kBar

3721

siesta: Pressure (static): 49.11523480 kBar

3202

3722

3203

3723

siesta: Stress tensor (total) (eV/Ang**3):

3204

3724

-0.030660 -0.001935 -0.001935

3205

3725

-0.001935 -0.030660 -0.001935

3206

3726

-0.001935 -0.001935 -0.030660

3207

3727

3208

siesta: Pressure (total): 49.12261443 kBar

3728

siesta: Pressure (total): 49.12261398 kBar

3209

3729

FIRE: istep, dt, firenpos, firealf, magv

3210

3730

FIRE: 31 1.7832 11 0.0951 0.0059

3211

3731

3225

3745

outcell: Cell volume (Ang**3) : 1280.8241

3226

3746

<dSpData1D:S at geom step 32

3227

3747

<sparsity:sparsity for geom step 32

3228

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

3229

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

3748

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

3749

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

3230

3750

refcount: 1>

3231

New_DM. Step: 32

3751

new_DM -- step: 32

3232

3752

Initializing Density Matrix...

3233

DM after filling with atomic data:

3234

<dSpData2D:(DM initialized from atoms)

3753

DM filled with atomic data:

3754

<dSpData2D:DM initialized from atoms

3235

3755

<sparsity:sparsity for geom step 32

3236

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

3237

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

3756

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

3757

<dData2D:DM n=5616 m=1, refcount: 1>

3238

3758

refcount: 1>

3759

3760

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3239

3761

New grid distribution: 1

3240

1 1: 24 1: 12 1: 12

3241

2 1: 24 1: 12 13: 24

3242

3 1: 24 13: 24 1: 12

3243

4 1: 24 13: 24 13: 24

3762

1 1: 24 1: 12 1: 6

3763

2 1: 24 1: 12 7: 12

3764

3 1: 24 1: 12 13: 18

3765

4 1: 24 1: 12 19: 24

3766

5 1: 24 13: 24 1: 6

3767

6 1: 24 13: 24 7: 12

3768

7 1: 24 13: 24 13: 18

3769

8 1: 24 13: 24 19: 24

3244

3770

3245

3771

InitMesh: MESH = 48 x 48 x 48 = 110592

3246

3772

InitMesh: (bp) = 24 x 24 x 24 = 13824

3247

3773

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

3248

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3774

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

3249

3775

New grid distribution: 2

3250

1 1: 24 1: 12 1: 12

3251

2 1: 24 1: 12 13: 24

3252

3 1: 24 13: 24 1: 12

3253

4 1: 24 13: 24 13: 24

3776

1 1: 12 13: 24 13: 24

3777

2 13: 24 1: 12 1: 12

3778

3 13: 24 1: 12 13: 24

3779

4 13: 24 13: 24 1: 12

3780

5 1: 12 1: 12 13: 24

3781

6 1: 12 1: 12 1: 12

3782

7 13: 24 13: 24 13: 24

3783

8 1: 12 13: 24 1: 12

3254

3784

New grid distribution: 3

3255

1 1: 24 1: 12 1: 12

3256

2 1: 24 1: 12 13: 24

3257

3 1: 24 13: 24 1: 12

3258

4 1: 24 13: 24 13: 24

3785

1 1: 12 13: 24 13: 24

3786

2 13: 24 1: 12 1: 12

3787

3 13: 24 1: 12 13: 24

3788

4 13: 24 13: 24 1: 12

3789

5 1: 12 1: 12 13: 24

3790

6 1: 12 1: 12 1: 12

3791

7 13: 24 13: 24 13: 24

3792

8 1: 12 13: 24 1: 12

3259

3793

Setting up quadratic distribution...

3260

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3261

PhiOnMesh: Number of (b)points on node 0 = 3456

3262

PhiOnMesh: nlist on node 0 = 65364

3263

3264

siesta: Eharris(eV) = -6832.112764

3265

3266

3267

siesta: Eharris(eV) = -6832.112764

3268

3794

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

3795

PhiOnMesh: Number of (b)points on node 0 = 1728

3796

PhiOnMesh: nlist on node 0 = 32399

3797

3798

siesta: Eharris(eV) = -6832.112764

3799

3800

3801

siesta: Eharris(eV) = -6832.112764

3802

3803

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

3804

Geom step, scf iteration, dmax: 32 1 0.863169

3269

3805

3270

3806

Using DM_out to compute the final energy and forces

3807

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3271

3808

3272

3809

siesta: Atomic forces (eV/Ang):

3273

3810

----------------------------------------

3274

Tot -0.000000 0.000000 0.000000

3811

Tot 0.000000 0.000000 -0.000000

3275

3812

----------------------------------------

3276

3813

Max 0.043509

3277

3814

Res 0.019379 sqrt( Sum f_i^2 / 3N )

3287

3824

-0.001899 -0.030660 -0.001899

3288

3825

-0.001899 -0.001899 -0.030660

3289

3826

3290

siesta: Pressure (static): 49.12278268 kBar

3827

siesta: Pressure (static): 49.12278317 kBar

3291

3828

3292

3829

siesta: Stress tensor (total) (eV/Ang**3):

3293

3830

-0.030665 -0.001901 -0.001901

3294

3831

-0.001901 -0.030665 -0.001901

3295

3832

-0.001901 -0.001901 -0.030665

3296

3833

3297

siesta: Pressure (total): 49.13099578 kBar

3834

siesta: Pressure (total): 49.13099627 kBar

3298

3835

FIRE: istep, dt, firenpos, firealf, magv

3299

3836

FIRE: 32 1.9615 12 0.0941 0.0062

3300

3837

3314

3851

outcell: Cell volume (Ang**3) : 1280.8241

3315

3852

<dSpData1D:S at geom step 33

3316

3853

<sparsity:sparsity for geom step 33

3317

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

3318

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

3854

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

3855

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

3319

3856

refcount: 1>

3320

New_DM. Step: 33

3857

new_DM -- step: 33

3321

3858

Initializing Density Matrix...

3322

DM after filling with atomic data:

3323

<dSpData2D:(DM initialized from atoms)

3859

DM filled with atomic data:

3860

<dSpData2D:DM initialized from atoms

3324

3861

<sparsity:sparsity for geom step 33

3325

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

3326

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

3862

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

3863

<dData2D:DM n=5616 m=1, refcount: 1>

3327

3864

refcount: 1>

3865

3866

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3328

3867

New grid distribution: 1

3329

1 1: 24 1: 12 1: 12

3330

2 1: 24 1: 12 13: 24

3331

3 1: 24 13: 24 1: 12

3332

4 1: 24 13: 24 13: 24

3868

1 1: 24 1: 12 1: 6

3869

2 1: 24 1: 12 7: 12

3870

3 1: 24 1: 12 13: 18

3871

4 1: 24 1: 12 19: 24

3872

5 1: 24 13: 24 1: 6

3873

6 1: 24 13: 24 7: 12

3874

7 1: 24 13: 24 13: 18

3875

8 1: 24 13: 24 19: 24

3333

3876

3334

3877

InitMesh: MESH = 48 x 48 x 48 = 110592

3335

3878

InitMesh: (bp) = 24 x 24 x 24 = 13824

3336

3879

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

3337

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3880

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

3338

3881

New grid distribution: 2

3339

1 1: 24 1: 12 1: 12

3340

2 1: 24 1: 12 13: 24

3341

3 1: 24 13: 24 1: 12

3342

4 1: 24 13: 24 13: 24

3882

1 1: 12 13: 24 13: 24

3883

2 13: 24 1: 12 1: 12

3884

3 13: 24 1: 12 13: 24

3885

4 13: 24 13: 24 1: 12

3886

5 1: 12 1: 12 13: 24

3887

6 1: 12 1: 12 1: 12

3888

7 13: 24 13: 24 13: 24

3889

8 1: 12 13: 24 1: 12

3343

3890

New grid distribution: 3

3344

1 1: 24 1: 12 1: 12

3345

2 1: 24 1: 12 13: 24

3346

3 1: 24 13: 24 1: 12

3347

4 1: 24 13: 24 13: 24

3891

1 1: 12 13: 24 13: 24

3892

2 13: 24 1: 12 1: 12

3893

3 13: 24 1: 12 13: 24

3894

4 13: 24 13: 24 1: 12

3895

5 1: 12 1: 12 13: 24

3896

6 1: 12 1: 12 1: 12

3897

7 13: 24 13: 24 13: 24

3898

8 1: 12 13: 24 1: 12

3348

3899

Setting up quadratic distribution...

3349

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3350

PhiOnMesh: Number of (b)points on node 0 = 3456

3351

PhiOnMesh: nlist on node 0 = 65348

3352

3353

siesta: Eharris(eV) = -6832.113888

3354

3355

3356

siesta: Eharris(eV) = -6832.113888

3357

3900

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

3901

PhiOnMesh: Number of (b)points on node 0 = 1728

3902

PhiOnMesh: nlist on node 0 = 32391

3903

3904

siesta: Eharris(eV) = -6832.113889

3905

3906

3907

siesta: Eharris(eV) = -6832.113889

3908

3909

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

3910

Geom step, scf iteration, dmax: 33 1 0.863021

3358

3911

3359

3912

Using DM_out to compute the final energy and forces

3913

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3360

3914

3361

3915

siesta: Atomic forces (eV/Ang):

3362

3916

----------------------------------------

3376

3930

-0.001866 -0.030666 -0.001866

3377

3931

-0.001866 -0.001866 -0.030666

3378

3932

3379

siesta: Pressure (static): 49.13337132 kBar

3933

siesta: Pressure (static): 49.13337371 kBar

3380

3934

3381

3935

siesta: Stress tensor (total) (eV/Ang**3):

3382

3936

-0.030672 -0.001869 -0.001869

3383

3937

-0.001869 -0.030672 -0.001869

3384

3938

-0.001869 -0.001869 -0.030672

3385

3939

3386

siesta: Pressure (total): 49.14213598 kBar

3940

siesta: Pressure (total): 49.14213837 kBar

3387

3941

FIRE: istep, dt, firenpos, firealf, magv

3388

3942

FIRE: 33 2.1577 13 0.0932 0.0063

3389

3943

3403

3957

outcell: Cell volume (Ang**3) : 1280.8241

3404

3958

<dSpData1D:S at geom step 34

3405

3959

<sparsity:sparsity for geom step 34

3406

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

3407

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

3960

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

3961

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

3408

3962

refcount: 1>

3409

New_DM. Step: 34

3963

new_DM -- step: 34

3410

3964

Initializing Density Matrix...

3411

DM after filling with atomic data:

3412

<dSpData2D:(DM initialized from atoms)

3965

DM filled with atomic data:

3966

<dSpData2D:DM initialized from atoms

3413

3967

<sparsity:sparsity for geom step 34

3414

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

3415

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

3968

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

3969

<dData2D:DM n=5616 m=1, refcount: 1>

3416

3970

refcount: 1>

3971

3972

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3417

3973

New grid distribution: 1

3418

1 1: 24 1: 12 1: 12

3419

2 1: 24 1: 12 13: 24

3420

3 1: 24 13: 24 1: 12

3421

4 1: 24 13: 24 13: 24

3974

1 1: 24 1: 12 1: 6

3975

2 1: 24 1: 12 7: 12

3976

3 1: 24 1: 12 13: 18

3977

4 1: 24 1: 12 19: 24

3978

5 1: 24 13: 24 1: 6

3979

6 1: 24 13: 24 7: 12

3980

7 1: 24 13: 24 13: 18

3981

8 1: 24 13: 24 19: 24

3422

3982

3423

3983

InitMesh: MESH = 48 x 48 x 48 = 110592

3424

3984

InitMesh: (bp) = 24 x 24 x 24 = 13824

3425

3985

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

3426

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3986

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

3427

3987

New grid distribution: 2

3428

1 1: 24 1: 12 1: 12

3429

2 1: 24 1: 12 13: 24

3430

3 1: 24 13: 24 1: 12

3431

4 1: 24 13: 24 13: 24

3988

1 1: 12 13: 24 13: 24

3989

2 13: 24 1: 12 1: 12

3990

3 13: 24 1: 12 13: 24

3991

4 13: 24 13: 24 1: 12

3992

5 1: 12 1: 12 13: 24

3993

6 1: 12 1: 12 1: 12

3994

7 13: 24 13: 24 13: 24

3995

8 1: 12 13: 24 1: 12

3432

3996

New grid distribution: 3

3433

1 1: 24 1: 12 1: 12

3434

2 1: 24 1: 12 13: 24

3435

3 1: 24 13: 24 1: 12

3436

4 1: 24 13: 24 13: 24

3997

1 1: 12 13: 24 13: 24

3998

2 13: 24 1: 12 1: 12

3999

3 13: 24 1: 12 13: 24

4000

4 13: 24 13: 24 1: 12

4001

5 1: 12 1: 12 13: 24

4002

6 1: 12 1: 12 1: 12

4003

7 13: 24 13: 24 13: 24

4004

8 1: 12 13: 24 1: 12

3437

4005

Setting up quadratic distribution...

3438

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3439

PhiOnMesh: Number of (b)points on node 0 = 3456

3440

PhiOnMesh: nlist on node 0 = 65332

3441

3442

siesta: Eharris(eV) = -6832.114924

3443

3444

3445

siesta: Eharris(eV) = -6832.114924

3446

4006

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

4007

PhiOnMesh: Number of (b)points on node 0 = 1728

4008

PhiOnMesh: nlist on node 0 = 32391

4009

4010

siesta: Eharris(eV) = -6832.114924

4011

4012

4013

siesta: Eharris(eV) = -6832.114924

4014

4015

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

4016

Geom step, scf iteration, dmax: 34 1 0.862893

3447

4017

3448

4018

Using DM_out to compute the final energy and forces

4019

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3449

4020

3450

4021

siesta: Atomic forces (eV/Ang):

3451

4022

----------------------------------------

3452

Tot -0.000000 0.000000 0.000000

4023

Tot 0.000000 0.000000 0.000000

3453

4024

----------------------------------------

3454

4025

Max 0.049098

3455

4026

Res 0.019523 sqrt( Sum f_i^2 / 3N )

3465

4036

-0.001810 -0.030691 -0.001810

3466

4037

-0.001810 -0.001810 -0.030691

3467

4038

3468

siesta: Pressure (static): 49.17282697 kBar

4039

siesta: Pressure (static): 49.17282934 kBar

3469

4040

3470

4041

siesta: Stress tensor (total) (eV/Ang**3):

3471

4042

-0.030697 -0.001814 -0.001814

3472

4043

-0.001814 -0.030697 -0.001814

3473

4044

-0.001814 -0.001814 -0.030697

3474

4045

3475

siesta: Pressure (total): 49.18181312 kBar

4046

siesta: Pressure (total): 49.18181549 kBar

3476

4047

FIRE: istep, dt, firenpos, firealf, magv

3477

4048

FIRE: 34 2.3734 14 0.0923 0.0064

3478

4049

3492

4063

outcell: Cell volume (Ang**3) : 1280.8241

3493

4064

<dSpData1D:S at geom step 35

3494

4065

<sparsity:sparsity for geom step 35

3495

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

3496

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

4066

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

4067

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

3497

4068

refcount: 1>

3498

New_DM. Step: 35

4069

new_DM -- step: 35

3499

4070

Initializing Density Matrix...

3500

DM after filling with atomic data:

3501

<dSpData2D:(DM initialized from atoms)

4071

DM filled with atomic data:

4072

<dSpData2D:DM initialized from atoms

3502

4073

<sparsity:sparsity for geom step 35

3503

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

3504

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

4074

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

4075

<dData2D:DM n=5616 m=1, refcount: 1>

3505

4076

refcount: 1>

4077

4078

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3506

4079

New grid distribution: 1

3507

1 1: 24 1: 12 1: 12

3508

2 1: 24 1: 12 13: 24

3509

3 1: 24 13: 24 1: 12

3510

4 1: 24 13: 24 13: 24

4080

1 1: 24 1: 12 1: 6

4081

2 1: 24 1: 12 7: 12

4082

3 1: 24 1: 12 13: 18

4083

4 1: 24 1: 12 19: 24

4084

5 1: 24 13: 24 1: 6

4085

6 1: 24 13: 24 7: 12

4086

7 1: 24 13: 24 13: 18

4087

8 1: 24 13: 24 19: 24

3511

4088

3512

4089

InitMesh: MESH = 48 x 48 x 48 = 110592

3513

4090

InitMesh: (bp) = 24 x 24 x 24 = 13824

3514

4091

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

3515

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

4092

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

3516

4093

New grid distribution: 2

3517

1 1: 24 1: 12 1: 12

3518

2 1: 24 1: 12 13: 24

3519

3 1: 24 13: 24 1: 12

3520

4 1: 24 13: 24 13: 24

4094

1 1: 12 13: 24 13: 24

4095

2 13: 24 1: 12 1: 12

4096

3 13: 24 1: 12 13: 24

4097

4 13: 24 13: 24 1: 12

4098

5 1: 12 1: 12 13: 24

4099

6 1: 12 1: 12 1: 12

4100

7 13: 24 13: 24 13: 24

4101

8 1: 12 13: 24 1: 12

3521

4102

New grid distribution: 3

3522

1 1: 24 1: 12 1: 12

3523

2 1: 24 1: 12 13: 24

3524

3 1: 24 13: 24 1: 12

3525

4 1: 24 13: 24 13: 24

4103

1 1: 12 13: 24 13: 24

4104

2 13: 24 1: 12 1: 12

4105

3 13: 24 1: 12 13: 24

4106

4 13: 24 13: 24 1: 12

4107

5 1: 12 1: 12 13: 24

4108

6 1: 12 1: 12 1: 12

4109

7 13: 24 13: 24 13: 24

4110

8 1: 12 13: 24 1: 12

3526

4111

Setting up quadratic distribution...

3527

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3528

PhiOnMesh: Number of (b)points on node 0 = 3456

3529

PhiOnMesh: nlist on node 0 = 65332

3530

3531

siesta: Eharris(eV) = -6832.115767

3532

3533

3534

siesta: Eharris(eV) = -6832.115767

3535

4112

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

4113

PhiOnMesh: Number of (b)points on node 0 = 1728

4114

PhiOnMesh: nlist on node 0 = 32383

4115

4116

siesta: Eharris(eV) = -6832.115767

4117

4118

4119

siesta: Eharris(eV) = -6832.115767

4120

4121

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

4122

Geom step, scf iteration, dmax: 35 1 0.862769

3536

4123

3537

4124

Using DM_out to compute the final energy and forces

4125

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3538

4126

3539

4127

siesta: Atomic forces (eV/Ang):

3540

4128

----------------------------------------

3541

Tot -0.000000 0.000000 -0.000000

4129

Tot 0.000000 -0.000000 -0.000000

3542

4130

----------------------------------------

3543

4131

Max 0.055807

3544

4132

Res 0.020904 sqrt( Sum f_i^2 / 3N )

3554

4142

-0.001787 -0.030897 -0.001787

3555

4143

-0.001787 -0.001787 -0.030897

3556

4144

3557

siesta: Pressure (static): 49.50253366 kBar

4145

siesta: Pressure (static): 49.50253214 kBar

3558

4146

3559

4147

siesta: Stress tensor (total) (eV/Ang**3):

3560

4148

-0.030902 -0.001791 -0.001791

3561

4149

-0.001791 -0.030902 -0.001791

3562

4150

-0.001791 -0.001791 -0.030902

3563

4151

3564

siesta: Pressure (total): 49.51140082 kBar

4152

siesta: Pressure (total): 49.51139930 kBar

3565

4153

FIRE: istep, dt, firenpos, firealf, magv

3566

4154

FIRE: 35 2.6108 15 0.0914 0.0063

3567

4155

3581

4169

outcell: Cell volume (Ang**3) : 1280.8241

3582

4170

<dSpData1D:S at geom step 36

3583

4171

<sparsity:sparsity for geom step 36

3584

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

3585

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

4172

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

4173

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

3586

4174

refcount: 1>

3587

New_DM. Step: 36

4175

new_DM -- step: 36

3588

4176

Initializing Density Matrix...

3589

DM after filling with atomic data:

3590

<dSpData2D:(DM initialized from atoms)

4177

DM filled with atomic data:

4178

<dSpData2D:DM initialized from atoms

3591

4179

<sparsity:sparsity for geom step 36

3592

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

3593

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

4180

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

4181

<dData2D:DM n=5616 m=1, refcount: 1>

3594

4182

refcount: 1>

4183

4184

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3595

4185

New grid distribution: 1

3596

1 1: 24 1: 12 1: 12

3597

2 1: 24 1: 12 13: 24

3598

3 1: 24 13: 24 1: 12

3599

4 1: 24 13: 24 13: 24

4186

1 1: 24 1: 12 1: 6

4187

2 1: 24 1: 12 7: 12

4188

3 1: 24 1: 12 13: 18

4189

4 1: 24 1: 12 19: 24

4190

5 1: 24 13: 24 1: 6

4191

6 1: 24 13: 24 7: 12

4192

7 1: 24 13: 24 13: 18

4193

8 1: 24 13: 24 19: 24

3600

4194

3601

4195

InitMesh: MESH = 48 x 48 x 48 = 110592

3602

4196

InitMesh: (bp) = 24 x 24 x 24 = 13824

3603

4197

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

3604

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

4198

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

3605

4199

New grid distribution: 2

3606

1 1: 24 1: 12 1: 12

3607

2 1: 24 1: 12 13: 24

3608

3 1: 24 13: 24 1: 12

3609

4 1: 24 13: 24 13: 24

4200

1 1: 12 13: 24 13: 24

4201

2 13: 24 1: 12 1: 12

4202

3 13: 24 1: 12 13: 24

4203

4 13: 24 13: 24 1: 12

4204

5 1: 12 1: 12 13: 24

4205

6 1: 12 1: 12 1: 12

4206

7 13: 24 13: 24 13: 24

4207

8 1: 12 13: 24 1: 12

3610

4208

New grid distribution: 3

3611

1 1: 24 1: 12 1: 12

3612

2 1: 24 1: 12 13: 24

3613

3 1: 24 13: 24 1: 12

3614

4 1: 24 13: 24 13: 24

4209

1 1: 12 13: 24 13: 24

4210

2 13: 24 1: 12 1: 12

4211

3 13: 24 1: 12 13: 24

4212

4 13: 24 13: 24 1: 12

4213

5 1: 12 1: 12 13: 24

4214

6 1: 12 1: 12 1: 12

4215

7 13: 24 13: 24 13: 24

4216

8 1: 12 13: 24 1: 12

3615

4217

Setting up quadratic distribution...

3616

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3617

PhiOnMesh: Number of (b)points on node 0 = 3456

3618

PhiOnMesh: nlist on node 0 = 65324

3619

3620

siesta: Eharris(eV) = -6832.116634

3621

3622

3623

siesta: Eharris(eV) = -6832.116634

3624

4218

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

4219

PhiOnMesh: Number of (b)points on node 0 = 1728

4220

PhiOnMesh: nlist on node 0 = 32391

4221

4222

siesta: Eharris(eV) = -6832.116634

4223

4224

4225

siesta: Eharris(eV) = -6832.116634

4226

4227

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

4228

Geom step, scf iteration, dmax: 36 1 0.862593

3625

4229

3626

4230

Using DM_out to compute the final energy and forces

4231

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3627

4232

3628

4233

siesta: Atomic forces (eV/Ang):

3629

4234

----------------------------------------

3630

Tot -0.000000 0.000000 0.000000

4235

Tot -0.000000 -0.000000 0.000000

3631

4236

----------------------------------------

3632

4237

Max 0.053511

3633

4238

Res 0.021349 sqrt( Sum f_i^2 / 3N )

3643

4248

-0.001808 -0.030943 -0.001808

3644

4249

-0.001808 -0.001808 -0.030943

3645

4250

3646

siesta: Pressure (static): 49.57667797 kBar

4251

siesta: Pressure (static): 49.57667813 kBar

3647

4252

3648

4253

siesta: Stress tensor (total) (eV/Ang**3):

3649

4254

-0.030948 -0.001812 -0.001812

3650

4255

-0.001812 -0.030948 -0.001812

3651

4256

-0.001812 -0.001812 -0.030948

3652

4257

3653

siesta: Pressure (total): 49.58514790 kBar

4258

siesta: Pressure (total): 49.58514806 kBar

3654

4259

FIRE: istep, dt, firenpos, firealf, magv

3655

4260

FIRE: 36 2.8719 16 0.0904 0.0062

3656

4261

3670

4275

outcell: Cell volume (Ang**3) : 1280.8241

3671

4276

<dSpData1D:S at geom step 37

3672

4277

<sparsity:sparsity for geom step 37

3673

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

3674

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

4278

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

4279

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

3675

4280

refcount: 1>

3676

New_DM. Step: 37

4281

new_DM -- step: 37

3677

4282

Initializing Density Matrix...

3678

DM after filling with atomic data:

3679

<dSpData2D:(DM initialized from atoms)

4283

DM filled with atomic data:

4284

<dSpData2D:DM initialized from atoms

3680

4285

<sparsity:sparsity for geom step 37

3681

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

3682

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

4286

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

4287

<dData2D:DM n=5616 m=1, refcount: 1>

3683

4288

refcount: 1>

4289

4290

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3684

4291

New grid distribution: 1

3685

1 1: 24 1: 12 1: 12

3686

2 1: 24 1: 12 13: 24

3687

3 1: 24 13: 24 1: 12

3688

4 1: 24 13: 24 13: 24

4292

1 1: 24 1: 12 1: 6

4293

2 1: 24 1: 12 7: 12

4294

3 1: 24 1: 12 13: 18

4295

4 1: 24 1: 12 19: 24

4296

5 1: 24 13: 24 1: 6

4297

6 1: 24 13: 24 7: 12

4298

7 1: 24 13: 24 13: 18

4299

8 1: 24 13: 24 19: 24

3689

4300

3690

4301

InitMesh: MESH = 48 x 48 x 48 = 110592

3691

4302

InitMesh: (bp) = 24 x 24 x 24 = 13824

3692

4303

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

3693

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

4304

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

3694

4305

New grid distribution: 2

3695

1 1: 24 1: 12 1: 12

3696

2 1: 24 1: 12 13: 24

3697

3 1: 24 13: 24 1: 12

3698

4 1: 24 13: 24 13: 24

4306

1 1: 12 13: 24 13: 24

4307

2 13: 24 1: 12 1: 12

4308

3 13: 24 1: 12 13: 24

4309

4 13: 24 13: 24 1: 12

4310

5 1: 12 1: 12 13: 24

4311

6 1: 12 1: 12 1: 12

4312

7 13: 24 13: 24 13: 24

4313

8 1: 12 13: 24 1: 12

3699

4314

New grid distribution: 3

3700

1 1: 24 1: 12 1: 12

3701

2 1: 24 1: 12 13: 24

3702

3 1: 24 13: 24 1: 12

3703

4 1: 24 13: 24 13: 24

4315

1 1: 12 13: 24 13: 24

4316

2 13: 24 1: 12 1: 12

4317

3 13: 24 1: 12 13: 24

4318

4 13: 24 13: 24 1: 12

4319

5 1: 12 1: 12 13: 24

4320

6 1: 12 1: 12 1: 12

4321

7 13: 24 13: 24 13: 24

4322

8 1: 12 13: 24 1: 12

3704

4323

Setting up quadratic distribution...

3705

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3706

PhiOnMesh: Number of (b)points on node 0 = 3456

3707

PhiOnMesh: nlist on node 0 = 65356

3708

3709

siesta: Eharris(eV) = -6832.117820

3710

3711

3712

siesta: Eharris(eV) = -6832.117820

3713

4324

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

4325

PhiOnMesh: Number of (b)points on node 0 = 1728

4326

PhiOnMesh: nlist on node 0 = 32375

4327

4328

siesta: Eharris(eV) = -6832.117820

4329

4330

4331

siesta: Eharris(eV) = -6832.117820

4332

4333

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

4334

Geom step, scf iteration, dmax: 37 1 0.862350

3714

4335

3715

4336

Using DM_out to compute the final energy and forces

4337

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3716

4338

3717

4339

siesta: Atomic forces (eV/Ang):

3718

4340

----------------------------------------

3719

Tot -0.000000 0.000000 -0.000000

4341

Tot 0.000000 0.000000 0.000000

3720

4342

----------------------------------------

3721

4343

Max 0.059306

3722

4344

Res 0.021118 sqrt( Sum f_i^2 / 3N )

3732

4354

-0.001831 -0.030961 -0.001831

3733

4355

-0.001831 -0.001831 -0.030961

3734

4356

3735

siesta: Pressure (static): 49.60551123 kBar

4357

siesta: Pressure (static): 49.60550973 kBar

3736

4358

3737

4359

siesta: Stress tensor (total) (eV/Ang**3):

3738

4360

-0.030966 -0.001835 -0.001835

3739

4361

-0.001835 -0.030966 -0.001835

3740

4362

-0.001835 -0.001835 -0.030966

3741

4363

3742

siesta: Pressure (total): 49.61374894 kBar

4364

siesta: Pressure (total): 49.61374744 kBar

3743

4365

FIRE: istep, dt, firenpos, firealf, magv

3744

4366

FIRE: 37 3.1590 17 0.0895 0.0062

3745

4367

3759

4381

outcell: Cell volume (Ang**3) : 1280.8241

3760

4382

<dSpData1D:S at geom step 38

3761

4383

<sparsity:sparsity for geom step 38

3762

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

3763

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

4384

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

4385

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

3764

4386

refcount: 1>

3765

New_DM. Step: 38

4387

new_DM -- step: 38

3766

4388

Initializing Density Matrix...

3767

DM after filling with atomic data:

3768

<dSpData2D:(DM initialized from atoms)

4389

DM filled with atomic data:

4390

<dSpData2D:DM initialized from atoms

3769

4391

<sparsity:sparsity for geom step 38

3770

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

3771

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

4392

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

4393

<dData2D:DM n=5616 m=1, refcount: 1>

3772

4394

refcount: 1>

4395

4396

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3773

4397

New grid distribution: 1

3774

1 1: 24 1: 12 1: 12

3775

2 1: 24 1: 12 13: 24

3776

3 1: 24 13: 24 1: 12

3777

4 1: 24 13: 24 13: 24

4398

1 1: 24 1: 12 1: 6

4399

2 1: 24 1: 12 7: 12

4400

3 1: 24 1: 12 13: 18

4401

4 1: 24 1: 12 19: 24

4402

5 1: 24 13: 24 1: 6

4403

6 1: 24 13: 24 7: 12

4404

7 1: 24 13: 24 13: 18

4405

8 1: 24 13: 24 19: 24

3778

4406

3779

4407

InitMesh: MESH = 48 x 48 x 48 = 110592

3780

4408

InitMesh: (bp) = 24 x 24 x 24 = 13824

3781

4409

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

3782

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

4410

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

3783

4411

New grid distribution: 2

3784

1 1: 24 1: 12 1: 12

3785

2 1: 24 1: 12 13: 24

3786

3 1: 24 13: 24 1: 12

3787

4 1: 24 13: 24 13: 24

4412

1 1: 12 13: 24 13: 24

4413

2 13: 24 1: 12 1: 12

4414

3 13: 24 1: 12 13: 24

4415

4 13: 24 13: 24 1: 12

4416

5 1: 12 1: 12 13: 24

4417

6 1: 12 1: 12 1: 12

4418

7 13: 24 13: 24 13: 24

4419

8 1: 12 13: 24 1: 12

3788

4420

New grid distribution: 3

3789

1 1: 24 1: 12 1: 12

3790

2 1: 24 1: 12 13: 24

3791

3 1: 24 13: 24 1: 12

3792

4 1: 24 13: 24 13: 24

4421

1 1: 12 13: 24 13: 24

4422

2 13: 24 1: 12 1: 12

4423

3 13: 24 1: 12 13: 24

4424

4 13: 24 13: 24 1: 12

4425

5 1: 12 1: 12 13: 24

4426

6 1: 12 1: 12 1: 12

4427

7 13: 24 13: 24 13: 24

4428

8 1: 12 13: 24 1: 12

3793

4429

Setting up quadratic distribution...

3794

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3795

PhiOnMesh: Number of (b)points on node 0 = 3456

3796

PhiOnMesh: nlist on node 0 = 65356

3797

3798

siesta: Eharris(eV) = -6832.119320

3799

3800

3801

siesta: Eharris(eV) = -6832.119320

3802

4430

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

4431

PhiOnMesh: Number of (b)points on node 0 = 1728

4432

PhiOnMesh: nlist on node 0 = 32383

4433

4434

siesta: Eharris(eV) = -6832.119320

4435

4436

4437

siesta: Eharris(eV) = -6832.119320

4438

4439

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

4440

Geom step, scf iteration, dmax: 38 1 0.862027

3803

4441

3804

4442

Using DM_out to compute the final energy and forces

4443

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3805

4444

3806

4445

siesta: Atomic forces (eV/Ang):

3807

4446

----------------------------------------

3808

Tot -0.000000 0.000000 -0.000000

4447

Tot 0.000000 0.000000 0.000000

3809

4448

----------------------------------------

3810

4449

Max 0.055203

3811

4450

Res 0.019316 sqrt( Sum f_i^2 / 3N )

3821

4460

-0.001895 -0.030825 -0.001895

3822

4461

-0.001895 -0.001895 -0.030825

3823

4462

3824

siesta: Pressure (static): 49.38815000 kBar

4463

siesta: Pressure (static): 49.38814808 kBar

3825

4464

3826

4465

siesta: Stress tensor (total) (eV/Ang**3):

3827

4466

-0.030831 -0.001899 -0.001899

3828

4467

-0.001899 -0.030831 -0.001899

3829

4468

-0.001899 -0.001899 -0.030831

3830

4469

3831

siesta: Pressure (total): 49.39657380 kBar

4470

siesta: Pressure (total): 49.39657189 kBar

3832

4471

FIRE: istep, dt, firenpos, firealf, magv

3833

4472

FIRE: 38 3.4749 18 0.0886 0.0063

3834

4473

3848

4487

outcell: Cell volume (Ang**3) : 1280.8241

3849

4488

<dSpData1D:S at geom step 39

3850

4489

<sparsity:sparsity for geom step 39

3851

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

3852

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

4490

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

4491

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

3853

4492

refcount: 1>

3854

New_DM. Step: 39

4493

new_DM -- step: 39

3855

4494

Initializing Density Matrix...

3856

DM after filling with atomic data:

3857

<dSpData2D:(DM initialized from atoms)

4495

DM filled with atomic data:

4496

<dSpData2D:DM initialized from atoms

3858

4497

<sparsity:sparsity for geom step 39

3859

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

3860

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

4498

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

4499

<dData2D:DM n=5616 m=1, refcount: 1>

3861

4500

refcount: 1>

4501

4502

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3862

4503

New grid distribution: 1

3863

1 1: 24 1: 12 1: 12

3864

2 1: 24 1: 12 13: 24

3865

3 1: 24 13: 24 1: 12

3866

4 1: 24 13: 24 13: 24

4504

1 1: 24 1: 12 1: 6

4505

2 1: 24 1: 12 7: 12

4506

3 1: 24 1: 12 13: 18

4507

4 1: 24 1: 12 19: 24

4508

5 1: 24 13: 24 1: 6

4509

6 1: 24 13: 24 7: 12

4510

7 1: 24 13: 24 13: 18

4511

8 1: 24 13: 24 19: 24

3867

4512

3868

4513

InitMesh: MESH = 48 x 48 x 48 = 110592

3869

4514

InitMesh: (bp) = 24 x 24 x 24 = 13824

3870

4515

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

3871

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

4516

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

3872

4517

New grid distribution: 2

3873

1 1: 24 1: 12 1: 12

3874

2 1: 24 1: 12 13: 24

3875

3 1: 24 13: 24 1: 12

3876

4 1: 24 13: 24 13: 24

4518

1 1: 12 13: 24 13: 24

4519

2 13: 24 1: 12 1: 12

4520

3 13: 24 1: 12 13: 24

4521

4 13: 24 13: 24 1: 12

4522

5 1: 12 1: 12 13: 24

4523

6 1: 12 1: 12 1: 12

4524

7 13: 24 13: 24 13: 24

4525

8 1: 12 13: 24 1: 12

3877

4526

New grid distribution: 3

3878

1 1: 24 1: 12 1: 12

3879

2 1: 24 1: 12 13: 24

3880

3 1: 24 13: 24 1: 12

3881

4 1: 24 13: 24 13: 24

4527

1 1: 12 13: 24 13: 24

4528

2 13: 24 1: 12 1: 12

4529

3 13: 24 1: 12 13: 24

4530

4 13: 24 13: 24 1: 12

4531

5 1: 12 1: 12 13: 24

4532

6 1: 12 1: 12 1: 12

4533

7 13: 24 13: 24 13: 24

4534

8 1: 12 13: 24 1: 12

3882

4535

Setting up quadratic distribution...

3883

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3884

PhiOnMesh: Number of (b)points on node 0 = 3456

3885

PhiOnMesh: nlist on node 0 = 65348

3886

3887

siesta: Eharris(eV) = -6832.120717

3888

3889

3890

siesta: Eharris(eV) = -6832.120717

3891

4536

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

4537

PhiOnMesh: Number of (b)points on node 0 = 1728

4538

PhiOnMesh: nlist on node 0 = 32367

4539

4540

siesta: Eharris(eV) = -6832.120716

4541

4542

4543

siesta: Eharris(eV) = -6832.120716

4544

4545

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

4546

Geom step, scf iteration, dmax: 39 1 0.861619

3892

4547

3893

4548

Using DM_out to compute the final energy and forces

4549

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3894

4550

3895

4551

siesta: Atomic forces (eV/Ang):

3896

4552

----------------------------------------

3897

Tot -0.000000 0.000000 0.000000

4553

Tot -0.000000 -0.000000 -0.000000

3898

4554

----------------------------------------

3899

4555

Max 0.043027

3900

4556

Res 0.014524 sqrt( Sum f_i^2 / 3N )

3910

4566

-0.001814 -0.030795 -0.001814

3911

4567

-0.001814 -0.001814 -0.030795

3912

4568

3913

siesta: Pressure (static): 49.34008391 kBar

4569

siesta: Pressure (static): 49.34008376 kBar

3914

4570

3915

4571

siesta: Stress tensor (total) (eV/Ang**3):

3916

4572

-0.030801 -0.001818 -0.001818

3917

4573

-0.001818 -0.030801 -0.001818

3918

4574

-0.001818 -0.001818 -0.030801

3919

4575

3920

siesta: Pressure (total): 49.34899497 kBar

4576

siesta: Pressure (total): 49.34899483 kBar

3921

4577

FIRE: istep, dt, firenpos, firealf, magv

3922

4578

FIRE: 39 3.8224 19 0.0878 0.0064

3923

4579

3937

4593

outcell: Cell volume (Ang**3) : 1280.8241

3938

4594

<dSpData1D:S at geom step 40

3939

4595

<sparsity:sparsity for geom step 40

3940

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

3941

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

4596

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

4597

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

3942

4598

refcount: 1>

3943

New_DM. Step: 40

4599

new_DM -- step: 40

3944

4600

Initializing Density Matrix...

3945

DM after filling with atomic data:

3946

<dSpData2D:(DM initialized from atoms)

4601

DM filled with atomic data:

4602

<dSpData2D:DM initialized from atoms

3947

4603

<sparsity:sparsity for geom step 40

3948

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

3949

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

4604

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

4605

<dData2D:DM n=5616 m=1, refcount: 1>

3950

4606

refcount: 1>

4607

4608

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3951

4609

New grid distribution: 1

3952

1 1: 24 1: 12 1: 12

3953

2 1: 24 1: 12 13: 24

3954

3 1: 24 13: 24 1: 12

3955

4 1: 24 13: 24 13: 24

4610

1 1: 24 1: 12 1: 6

4611

2 1: 24 1: 12 7: 12

4612

3 1: 24 1: 12 13: 18

4613

4 1: 24 1: 12 19: 24

4614

5 1: 24 13: 24 1: 6

4615

6 1: 24 13: 24 7: 12

4616

7 1: 24 13: 24 13: 18

4617

8 1: 24 13: 24 19: 24

3956

4618

3957

4619

InitMesh: MESH = 48 x 48 x 48 = 110592

3958

4620

InitMesh: (bp) = 24 x 24 x 24 = 13824

3959

4621

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

3960

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

4622

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

3961

4623

New grid distribution: 2

3962

1 1: 24 1: 12 1: 12

3963

2 1: 24 1: 12 13: 24

3964

3 1: 24 13: 24 1: 12

3965

4 1: 24 13: 24 13: 24

4624

1 1: 12 13: 24 13: 24

4625

2 13: 24 1: 12 1: 12

4626

3 13: 24 1: 12 13: 24

4627

4 13: 24 13: 24 1: 12

4628

5 1: 12 1: 12 13: 24

4629

6 1: 12 1: 12 1: 12

4630

7 13: 24 13: 24 13: 24

4631

8 1: 12 13: 24 1: 12

3966

4632

New grid distribution: 3

3967

1 1: 24 1: 12 1: 12

3968

2 1: 24 1: 12 13: 24

3969

3 1: 24 13: 24 1: 12

3970

4 1: 24 13: 24 13: 24

4633

1 1: 12 13: 24 13: 24

4634

2 13: 24 1: 12 1: 12

4635

3 13: 24 1: 12 13: 24

4636

4 13: 24 13: 24 1: 12

4637

5 1: 12 1: 12 13: 24

4638

6 1: 12 1: 12 1: 12

4639

7 13: 24 13: 24 13: 24

4640

8 1: 12 13: 24 1: 12

3971

4641

Setting up quadratic distribution...

3972

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

3973

PhiOnMesh: Number of (b)points on node 0 = 3456

3974

PhiOnMesh: nlist on node 0 = 65348

3975

3976

siesta: Eharris(eV) = -6832.121054

3977

3978

3979

siesta: Eharris(eV) = -6832.121054

3980

4642

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

4643

PhiOnMesh: Number of (b)points on node 0 = 1728

4644

PhiOnMesh: nlist on node 0 = 32399

4645

4646

siesta: Eharris(eV) = -6832.121055

4647

4648

4649

siesta: Eharris(eV) = -6832.121055

4650

4651

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

4652

Geom step, scf iteration, dmax: 40 1 0.861227

3981

4653

3982

4654

Using DM_out to compute the final energy and forces

4655

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

3983

4656

3984

4657

siesta: Atomic forces (eV/Ang):

3985

4658

----------------------------------------

3986

Tot -0.000000 0.000000 0.000000

4659

Tot -0.000000 -0.000000 -0.000000

3987

4660

----------------------------------------

3988

4661

Max 0.037697

3989

4662

Res 0.015130 sqrt( Sum f_i^2 / 3N )

3999

4672

-0.001700 -0.030542 -0.001700

4000

4673

-0.001700 -0.001700 -0.030542

4001

4674

4002

siesta: Pressure (static): 48.93362983 kBar

4675

siesta: Pressure (static): 48.93363066 kBar

4003

4676

4004

4677

siesta: Stress tensor (total) (eV/Ang**3):

4005

4678

-0.030547 -0.001704 -0.001704

4006

4679

-0.001704 -0.030547 -0.001704

4007

4680

-0.001704 -0.001704 -0.030547

4008

4681

4009

siesta: Pressure (total): 48.94256113 kBar

4682

siesta: Pressure (total): 48.94256197 kBar

4010

4683

FIRE: istep, dt, firenpos, firealf, magv

4011

4684

FIRE: 40 1.9112 0 0.1000 0.0000

4012

4685

4026

4699

outcell: Cell volume (Ang**3) : 1280.8241

4027

4700

<dSpData1D:S at geom step 41

4028

4701

<sparsity:sparsity for geom step 41

4029

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

4030

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

4702

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

4703

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

4031

4704

refcount: 1>

4032

New_DM. Step: 41

4705

new_DM -- step: 41

4033

4706

Initializing Density Matrix...

4034

DM after filling with atomic data:

4035

<dSpData2D:(DM initialized from atoms)

4707

DM filled with atomic data:

4708

<dSpData2D:DM initialized from atoms

4036

4709

<sparsity:sparsity for geom step 41

4037

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

4038

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

4710

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

4711

<dData2D:DM n=5616 m=1, refcount: 1>

4039

4712

refcount: 1>

4713

4714

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4040

4715

New grid distribution: 1

4041

1 1: 24 1: 12 1: 12

4042

2 1: 24 1: 12 13: 24

4043

3 1: 24 13: 24 1: 12

4044

4 1: 24 13: 24 13: 24

4716

1 1: 24 1: 12 1: 6

4717

2 1: 24 1: 12 7: 12

4718

3 1: 24 1: 12 13: 18

4719

4 1: 24 1: 12 19: 24

4720

5 1: 24 13: 24 1: 6

4721

6 1: 24 13: 24 7: 12

4722

7 1: 24 13: 24 13: 18

4723

8 1: 24 13: 24 19: 24

4045

4724

4046

4725

InitMesh: MESH = 48 x 48 x 48 = 110592

4047

4726

InitMesh: (bp) = 24 x 24 x 24 = 13824

4048

4727

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

4049

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

4728

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

4050

4729

New grid distribution: 2

4051

1 1: 24 1: 12 1: 12

4052

2 1: 24 1: 12 13: 24

4053

3 1: 24 13: 24 1: 12

4054

4 1: 24 13: 24 13: 24

4730

1 1: 12 13: 24 13: 24

4731

2 13: 24 1: 12 1: 12

4732

3 13: 24 1: 12 13: 24

4733

4 13: 24 13: 24 1: 12

4734

5 1: 12 1: 12 13: 24

4735

6 1: 12 1: 12 1: 12

4736

7 13: 24 13: 24 13: 24

4737

8 1: 12 13: 24 1: 12

4055

4738

New grid distribution: 3

4056

1 1: 24 1: 12 1: 12

4057

2 1: 24 1: 12 13: 24

4058

3 1: 24 13: 24 1: 12

4059

4 1: 24 13: 24 13: 24

4739

1 1: 12 13: 24 13: 24

4740

2 13: 24 1: 12 1: 12

4741

3 13: 24 1: 12 13: 24

4742

4 13: 24 13: 24 1: 12

4743

5 1: 12 1: 12 13: 24

4744

6 1: 12 1: 12 1: 12

4745

7 13: 24 13: 24 13: 24

4746

8 1: 12 13: 24 1: 12

4060

4747

Setting up quadratic distribution...

4061

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

4062

PhiOnMesh: Number of (b)points on node 0 = 3456

4063

PhiOnMesh: nlist on node 0 = 65348

4064

4065

siesta: Eharris(eV) = -6832.121205

4066

4067

4068

siesta: Eharris(eV) = -6832.121205

4069

4748

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

4749

PhiOnMesh: Number of (b)points on node 0 = 1728

4750

PhiOnMesh: nlist on node 0 = 32407

4751

4752

siesta: Eharris(eV) = -6832.121205

4753

4754

4755

siesta: Eharris(eV) = -6832.121205

4756

4757

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

4758

Geom step, scf iteration, dmax: 41 1 0.861274

4070

4759

4071

4760

Using DM_out to compute the final energy and forces

4761

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4072

4762

4073

4763

siesta: Atomic forces (eV/Ang):

4074

4764

----------------------------------------

4075

Tot -0.000000 0.000000 0.000000

4765

Tot -0.000000 0.000000 -0.000000

4076

4766

----------------------------------------

4077

4767

Max 0.035131

4078

4768

Res 0.014224 sqrt( Sum f_i^2 / 3N )

4088

4778

-0.001709 -0.030537 -0.001709

4089

4779

-0.001709 -0.001709 -0.030537

4090

4780

4091

siesta: Pressure (static): 48.92688165 kBar

4781

siesta: Pressure (static): 48.92688111 kBar

4092

4782

4093

4783

siesta: Stress tensor (total) (eV/Ang**3):

4094

4784

-0.030537 -0.001709 -0.001709

4095

4785

-0.001709 -0.030537 -0.001709

4096

4786

-0.001709 -0.001709 -0.030537

4097

4787

4098

siesta: Pressure (total): 48.92688165 kBar

4788

siesta: Pressure (total): 48.92688111 kBar

4099

4789

FIRE: istep, dt, firenpos, firealf, magv

4100

4790

FIRE: 41 1.9112 1 0.1000 0.0004

4101

4791

4115

4805

outcell: Cell volume (Ang**3) : 1280.8241

4116

4806

<dSpData1D:S at geom step 42

4117

4807

<sparsity:sparsity for geom step 42

4118

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

4119

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

4808

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

4809

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

4120

4810

refcount: 1>

4121

New_DM. Step: 42

4811

new_DM -- step: 42

4122

4812

Initializing Density Matrix...

4123

DM after filling with atomic data:

4124

<dSpData2D:(DM initialized from atoms)

4813

DM filled with atomic data:

4814

<dSpData2D:DM initialized from atoms

4125

4815

<sparsity:sparsity for geom step 42

4126

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

4127

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

4816

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

4817

<dData2D:DM n=5616 m=1, refcount: 1>

4128

4818

refcount: 1>

4819

4820

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4129

4821

New grid distribution: 1

4130

1 1: 24 1: 12 1: 12

4131

2 1: 24 1: 12 13: 24

4132

3 1: 24 13: 24 1: 12

4133

4 1: 24 13: 24 13: 24

4822

1 1: 24 1: 12 1: 6

4823

2 1: 24 1: 12 7: 12

4824

3 1: 24 1: 12 13: 18

4825

4 1: 24 1: 12 19: 24

4826

5 1: 24 13: 24 1: 6

4827

6 1: 24 13: 24 7: 12

4828

7 1: 24 13: 24 13: 18

4829

8 1: 24 13: 24 19: 24

4134

4830

4135

4831

InitMesh: MESH = 48 x 48 x 48 = 110592

4136

4832

InitMesh: (bp) = 24 x 24 x 24 = 13824

4137

4833

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

4138

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

4834

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

4139

4835

New grid distribution: 2

4140

1 1: 24 1: 12 1: 12

4141

2 1: 24 1: 12 13: 24

4142

3 1: 24 13: 24 1: 12

4143

4 1: 24 13: 24 13: 24

4836

1 1: 12 13: 24 13: 24

4837

2 13: 24 1: 12 1: 12

4838

3 13: 24 1: 12 13: 24

4839

4 13: 24 13: 24 1: 12

4840

5 1: 12 1: 12 13: 24

4841

6 1: 12 1: 12 1: 12

4842

7 13: 24 13: 24 13: 24

4843

8 1: 12 13: 24 1: 12

4144

4844

New grid distribution: 3

4145

1 1: 24 1: 12 1: 12

4146

2 1: 24 1: 12 13: 24

4147

3 1: 24 13: 24 1: 12

4148

4 1: 24 13: 24 13: 24

4845

1 1: 12 13: 24 13: 24

4846

2 13: 24 1: 12 1: 12

4847

3 13: 24 1: 12 13: 24

4848

4 13: 24 13: 24 1: 12

4849

5 1: 12 1: 12 13: 24

4850

6 1: 12 1: 12 1: 12

4851

7 13: 24 13: 24 13: 24

4852

8 1: 12 13: 24 1: 12

4149

4853

Setting up quadratic distribution...

4150

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

4151

PhiOnMesh: Number of (b)points on node 0 = 3456

4152

PhiOnMesh: nlist on node 0 = 65356

4153

4154

siesta: Eharris(eV) = -6832.121308

4155

4156

4157

siesta: Eharris(eV) = -6832.121308

4158

4854

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

4855

PhiOnMesh: Number of (b)points on node 0 = 1728

4856

PhiOnMesh: nlist on node 0 = 32407

4857

4858

siesta: Eharris(eV) = -6832.121309

4859

4860

4861

siesta: Eharris(eV) = -6832.121309

4862

4863

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

4864

Geom step, scf iteration, dmax: 42 1 0.861308

4159

4865

4160

4866

Using DM_out to compute the final energy and forces

4867

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4161

4868

4162

4869

siesta: Atomic forces (eV/Ang):

4163

4870

----------------------------------------

4164

Tot -0.000000 0.000000 -0.000000

4871

Tot 0.000000 0.000000 0.000000

4165

4872

----------------------------------------

4166

4873

Max 0.033467

4167

4874

Res 0.013609 sqrt( Sum f_i^2 / 3N )

4177

4884

-0.001715 -0.030532 -0.001715

4178

4885

-0.001715 -0.001715 -0.030532

4179

4886

4180

siesta: Pressure (static): 48.91846892 kBar

4887

siesta: Pressure (static): 48.91846994 kBar

4181

4888

4182

4889

siesta: Stress tensor (total) (eV/Ang**3):

4183

4890

-0.030532 -0.001715 -0.001715

4184

4891

-0.001715 -0.030532 -0.001715

4185

4892

-0.001715 -0.001715 -0.030532

4186

4893

4187

siesta: Pressure (total): 48.91849933 kBar

4894

siesta: Pressure (total): 48.91850035 kBar

4188

4895

FIRE: istep, dt, firenpos, firealf, magv

4189

4896

FIRE: 42 1.9112 2 0.1000 0.0007

4190

4897

4204

4911

outcell: Cell volume (Ang**3) : 1280.8241

4205

4912

<dSpData1D:S at geom step 43

4206

4913

<sparsity:sparsity for geom step 43

4207

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

4208

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

4914

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

4915

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

4209

4916

refcount: 1>

4210

New_DM. Step: 43

4917

new_DM -- step: 43

4211

4918

Initializing Density Matrix...

4212

DM after filling with atomic data:

4213

<dSpData2D:(DM initialized from atoms)

4919

DM filled with atomic data:

4920

<dSpData2D:DM initialized from atoms

4214

4921

<sparsity:sparsity for geom step 43

4215

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

4216

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

4922

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

4923

<dData2D:DM n=5616 m=1, refcount: 1>

4217

4924

refcount: 1>

4925

4926

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4218

4927

New grid distribution: 1

4219

1 1: 24 1: 12 1: 12

4220

2 1: 24 1: 12 13: 24

4221

3 1: 24 13: 24 1: 12

4222

4 1: 24 13: 24 13: 24

4928

1 1: 24 1: 12 1: 6

4929

2 1: 24 1: 12 7: 12

4930

3 1: 24 1: 12 13: 18

4931

4 1: 24 1: 12 19: 24

4932

5 1: 24 13: 24 1: 6

4933

6 1: 24 13: 24 7: 12

4934

7 1: 24 13: 24 13: 18

4935

8 1: 24 13: 24 19: 24

4223

4936

4224

4937

InitMesh: MESH = 48 x 48 x 48 = 110592

4225

4938

InitMesh: (bp) = 24 x 24 x 24 = 13824

4226

4939

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

4227

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

4940

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

4228

4941

New grid distribution: 2

4229

1 1: 24 1: 12 1: 12

4230

2 1: 24 1: 12 13: 24

4231

3 1: 24 13: 24 1: 12

4232

4 1: 24 13: 24 13: 24

4942

1 1: 12 13: 24 13: 24

4943

2 13: 24 1: 12 1: 12

4944

3 13: 24 1: 12 13: 24

4945

4 13: 24 13: 24 1: 12

4946

5 1: 12 1: 12 13: 24

4947

6 1: 12 1: 12 1: 12

4948

7 13: 24 13: 24 13: 24

4949

8 1: 12 13: 24 1: 12

4233

4950

New grid distribution: 3

4234

1 1: 24 1: 12 1: 12

4235

2 1: 24 1: 12 13: 24

4236

3 1: 24 13: 24 1: 12

4237

4 1: 24 13: 24 13: 24

4951

1 1: 12 13: 24 13: 24

4952

2 13: 24 1: 12 1: 12

4953

3 13: 24 1: 12 13: 24

4954

4 13: 24 13: 24 1: 12

4955

5 1: 12 1: 12 13: 24

4956

6 1: 12 1: 12 1: 12

4957

7 13: 24 13: 24 13: 24

4958

8 1: 12 13: 24 1: 12

4238

4959

Setting up quadratic distribution...

4239

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

4240

PhiOnMesh: Number of (b)points on node 0 = 3456

4241

PhiOnMesh: nlist on node 0 = 65356

4242

4243

siesta: Eharris(eV) = -6832.121466

4244

4245

4246

siesta: Eharris(eV) = -6832.121466

4247

4960

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

4961

PhiOnMesh: Number of (b)points on node 0 = 1728

4962

PhiOnMesh: nlist on node 0 = 32407

4963

4964

siesta: Eharris(eV) = -6832.121467

4965

4966

4967

siesta: Eharris(eV) = -6832.121467

4968

4969

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

4970

Geom step, scf iteration, dmax: 43 1 0.861364

4248

4971

4249

4972

Using DM_out to compute the final energy and forces

4973

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4250

4974

4251

4975

siesta: Atomic forces (eV/Ang):

4252

4976

----------------------------------------

4253

Tot -0.000000 0.000000 0.000000

4977

Tot 0.000000 0.000000 0.000000

4254

4978

----------------------------------------

4255

4979

Max 0.030601

4256

4980

Res 0.012599 sqrt( Sum f_i^2 / 3N )

4266

4990

-0.001727 -0.030531 -0.001727

4267

4991

-0.001727 -0.001727 -0.030531

4268

4992

4269

siesta: Pressure (static): 48.91604002 kBar

4993

siesta: Pressure (static): 48.91604254 kBar

4270

4994

4271

4995

siesta: Stress tensor (total) (eV/Ang**3):

4272

4996

-0.030531 -0.001727 -0.001727

4273

4997

-0.001727 -0.030531 -0.001727

4274

4998

-0.001727 -0.001727 -0.030531

4275

4999

4276

siesta: Pressure (total): 48.91615538 kBar

5000

siesta: Pressure (total): 48.91615790 kBar

4277

5001

FIRE: istep, dt, firenpos, firealf, magv

4278

5002

FIRE: 43 1.9112 3 0.1000 0.0010

4279

5003

4293

5017

outcell: Cell volume (Ang**3) : 1280.8241

4294

5018

<dSpData1D:S at geom step 44

4295

5019

<sparsity:sparsity for geom step 44

4296

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

4297

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

5020

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

5021

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

4298

5022

refcount: 1>

4299

New_DM. Step: 44

5023

new_DM -- step: 44

4300

5024

Initializing Density Matrix...

4301

DM after filling with atomic data:

4302

<dSpData2D:(DM initialized from atoms)

5025

DM filled with atomic data:

5026

<dSpData2D:DM initialized from atoms

4303

5027

<sparsity:sparsity for geom step 44

4304

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

4305

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

5028

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

5029

<dData2D:DM n=5616 m=1, refcount: 1>

4306

5030

refcount: 1>

5031

5032

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4307

5033

New grid distribution: 1

4308

1 1: 24 1: 12 1: 12

4309

2 1: 24 1: 12 13: 24

4310

3 1: 24 13: 24 1: 12

4311

4 1: 24 13: 24 13: 24

5034

1 1: 24 1: 12 1: 6

5035

2 1: 24 1: 12 7: 12

5036

3 1: 24 1: 12 13: 18

5037

4 1: 24 1: 12 19: 24

5038

5 1: 24 13: 24 1: 6

5039

6 1: 24 13: 24 7: 12

5040

7 1: 24 13: 24 13: 18

5041

8 1: 24 13: 24 19: 24

4312

5042

4313

5043

InitMesh: MESH = 48 x 48 x 48 = 110592

4314

5044

InitMesh: (bp) = 24 x 24 x 24 = 13824

4315

5045

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

4316

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

5046

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

4317

5047

New grid distribution: 2

4318

1 1: 24 1: 12 1: 12

4319

2 1: 24 1: 12 13: 24

4320

3 1: 24 13: 24 1: 12

4321

4 1: 24 13: 24 13: 24

5048

1 1: 12 13: 24 13: 24

5049

2 13: 24 1: 12 1: 12

5050

3 13: 24 1: 12 13: 24

5051

4 13: 24 13: 24 1: 12

5052

5 1: 12 1: 12 13: 24

5053

6 1: 12 1: 12 1: 12

5054

7 13: 24 13: 24 13: 24

5055

8 1: 12 13: 24 1: 12

4322

5056

New grid distribution: 3

4323

1 1: 24 1: 12 1: 12

4324

2 1: 24 1: 12 13: 24

4325

3 1: 24 13: 24 1: 12

4326

4 1: 24 13: 24 13: 24

5057

1 1: 12 13: 24 13: 24

5058

2 13: 24 1: 12 1: 12

5059

3 13: 24 1: 12 13: 24

5060

4 13: 24 13: 24 1: 12

5061

5 1: 12 1: 12 13: 24

5062

6 1: 12 1: 12 1: 12

5063

7 13: 24 13: 24 13: 24

5064

8 1: 12 13: 24 1: 12

4327

5065

Setting up quadratic distribution...

4328

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

4329

PhiOnMesh: Number of (b)points on node 0 = 3456

4330

PhiOnMesh: nlist on node 0 = 65356

4331

4332

siesta: Eharris(eV) = -6832.121662

4333

4334

4335

siesta: Eharris(eV) = -6832.121662

4336

5066

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

5067

PhiOnMesh: Number of (b)points on node 0 = 1728

5068

PhiOnMesh: nlist on node 0 = 32415

5069

5070

siesta: Eharris(eV) = -6832.121662

5071

5072

5073

siesta: Eharris(eV) = -6832.121662

5074

5075

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

5076

Geom step, scf iteration, dmax: 44 1 0.861442

4337

5077

4338

5078

Using DM_out to compute the final energy and forces

5079

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4339

5080

4340

5081

siesta: Atomic forces (eV/Ang):

4341

5082

----------------------------------------

4342

Tot -0.000000 -0.000000 -0.000000

5083

Tot 0.000000 0.000000 -0.000000

4343

5084

----------------------------------------

4344

5085

Max 0.027480

4345

5086

Res 0.011488 sqrt( Sum f_i^2 / 3N )

4355

5096

-0.001742 -0.030519 -0.001742

4356

5097

-0.001742 -0.001742 -0.030519

4357

5098

4358

siesta: Pressure (static): 48.89756087 kBar

5099

siesta: Pressure (static): 48.89756221 kBar

4359

5100

4360

5101

siesta: Stress tensor (total) (eV/Ang**3):

4361

5102

-0.030519 -0.001742 -0.001742

4362

5103

-0.001742 -0.030519 -0.001742

4363

5104

-0.001742 -0.001742 -0.030519

4364

5105

4365

siesta: Pressure (total): 48.89780590 kBar

5106

siesta: Pressure (total): 48.89780724 kBar

4366

5107

FIRE: istep, dt, firenpos, firealf, magv

4367

5108

FIRE: 44 1.9112 4 0.1000 0.0013

4368

5109

4382

5123

outcell: Cell volume (Ang**3) : 1280.8241

4383

5124

<dSpData1D:S at geom step 45

4384

5125

<sparsity:sparsity for geom step 45

4385

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

4386

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

5126

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

5127

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

4387

5128

refcount: 1>

4388

New_DM. Step: 45

5129

new_DM -- step: 45

4389

5130

Initializing Density Matrix...

4390

DM after filling with atomic data:

4391

<dSpData2D:(DM initialized from atoms)

5131

DM filled with atomic data:

5132

<dSpData2D:DM initialized from atoms

4392

5133

<sparsity:sparsity for geom step 45

4393

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

4394

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

5134

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

5135

<dData2D:DM n=5616 m=1, refcount: 1>

4395

5136

refcount: 1>

5137

5138

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4396

5139

New grid distribution: 1

4397

1 1: 24 1: 12 1: 12

4398

2 1: 24 1: 12 13: 24

4399

3 1: 24 13: 24 1: 12

4400

4 1: 24 13: 24 13: 24

5140

1 1: 24 1: 12 1: 6

5141

2 1: 24 1: 12 7: 12

5142

3 1: 24 1: 12 13: 18

5143

4 1: 24 1: 12 19: 24

5144

5 1: 24 13: 24 1: 6

5145

6 1: 24 13: 24 7: 12

5146

7 1: 24 13: 24 13: 18

5147

8 1: 24 13: 24 19: 24

4401

5148

4402

5149

InitMesh: MESH = 48 x 48 x 48 = 110592

4403

5150

InitMesh: (bp) = 24 x 24 x 24 = 13824

4404

5151

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

4405

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

5152

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

4406

5153

New grid distribution: 2

4407

1 1: 24 1: 12 1: 12

4408

2 1: 24 1: 12 13: 24

4409

3 1: 24 13: 24 1: 12

4410

4 1: 24 13: 24 13: 24

5154

1 1: 12 13: 24 13: 24

5155

2 13: 24 1: 12 1: 12

5156

3 13: 24 1: 12 13: 24

5157

4 13: 24 13: 24 1: 12

5158

5 1: 12 1: 12 13: 24

5159

6 1: 12 1: 12 1: 12

5160

7 13: 24 13: 24 13: 24

5161

8 1: 12 13: 24 1: 12

4411

5162

New grid distribution: 3

4412

1 1: 24 1: 12 1: 12

4413

2 1: 24 1: 12 13: 24

4414

3 1: 24 13: 24 1: 12

4415

4 1: 24 13: 24 13: 24

5163

1 1: 12 13: 24 13: 24

5164

2 13: 24 1: 12 1: 12

5165

3 13: 24 1: 12 13: 24

5166

4 13: 24 13: 24 1: 12

5167

5 1: 12 1: 12 13: 24

5168

6 1: 12 1: 12 1: 12

5169

7 13: 24 13: 24 13: 24

5170

8 1: 12 13: 24 1: 12

4416

5171

Setting up quadratic distribution...

4417

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

4418

PhiOnMesh: Number of (b)points on node 0 = 3456

4419

PhiOnMesh: nlist on node 0 = 65356

4420

4421

siesta: Eharris(eV) = -6832.121877

4422

4423

4424

siesta: Eharris(eV) = -6832.121877

4425

5172

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

5173

PhiOnMesh: Number of (b)points on node 0 = 1728

5174

PhiOnMesh: nlist on node 0 = 32423

5175

5176

siesta: Eharris(eV) = -6832.121876

5177

5178

5179

siesta: Eharris(eV) = -6832.121876

5180

5181

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

5182

Geom step, scf iteration, dmax: 45 1 0.861539

4426

5183

4427

5184

Using DM_out to compute the final energy and forces

5185

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4428

5186

4429

5187

siesta: Atomic forces (eV/Ang):

4430

5188

----------------------------------------

4431

Tot -0.000000 0.000000 0.000000

5189

Tot -0.000000 -0.000000 0.000000

4432

5190

----------------------------------------

4433

5191

Max 0.022975

4434

5192

Res 0.010132 sqrt( Sum f_i^2 / 3N )

4444

5202

-0.001756 -0.030513 -0.001756

4445

5203

-0.001756 -0.001756 -0.030513

4446

5204

4447

siesta: Pressure (static): 48.88731256 kBar

5205

siesta: Pressure (static): 48.88731342 kBar

4448

5206

4449

5207

siesta: Stress tensor (total) (eV/Ang**3):

4450

5208

-0.030513 -0.001756 -0.001756

4451

5209

-0.001756 -0.030513 -0.001756

4452

5210

-0.001756 -0.001756 -0.030513

4453

5211

4454

siesta: Pressure (total): 48.88771824 kBar

5212

siesta: Pressure (total): 48.88771910 kBar

4455

5213

FIRE: istep, dt, firenpos, firealf, magv

4456

5214

FIRE: 45 1.9112 5 0.1000 0.0016

4457

5215

4471

5229

outcell: Cell volume (Ang**3) : 1280.8241

4472

5230

<dSpData1D:S at geom step 46

4473

5231

<sparsity:sparsity for geom step 46

4474

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

4475

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

5232

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

5233

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

4476

5234

refcount: 1>

4477

New_DM. Step: 46

5235

new_DM -- step: 46

4478

5236

Initializing Density Matrix...

4479

DM after filling with atomic data:

4480

<dSpData2D:(DM initialized from atoms)

5237

DM filled with atomic data:

5238

<dSpData2D:DM initialized from atoms

4481

5239

<sparsity:sparsity for geom step 46

4482

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

4483

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

5240

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

5241

<dData2D:DM n=5616 m=1, refcount: 1>

4484

5242

refcount: 1>

5243

5244

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4485

5245

New grid distribution: 1

4486

1 1: 24 1: 12 1: 12

4487

2 1: 24 1: 12 13: 24

4488

3 1: 24 13: 24 1: 12

4489

4 1: 24 13: 24 13: 24

5246

1 1: 24 1: 12 1: 6

5247

2 1: 24 1: 12 7: 12

5248

3 1: 24 1: 12 13: 18

5249

4 1: 24 1: 12 19: 24

5250

5 1: 24 13: 24 1: 6

5251

6 1: 24 13: 24 7: 12

5252

7 1: 24 13: 24 13: 18

5253

8 1: 24 13: 24 19: 24

4490

5254

4491

5255

InitMesh: MESH = 48 x 48 x 48 = 110592

4492

5256

InitMesh: (bp) = 24 x 24 x 24 = 13824

4493

5257

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

4494

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

5258

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

4495

5259

New grid distribution: 2

4496

1 1: 24 1: 12 1: 12

4497

2 1: 24 1: 12 13: 24

4498

3 1: 24 13: 24 1: 12

4499

4 1: 24 13: 24 13: 24

5260

1 1: 12 13: 24 13: 24

5261

2 13: 24 1: 12 1: 12

5262

3 13: 24 1: 12 13: 24

5263

4 13: 24 13: 24 1: 12

5264

5 1: 12 1: 12 13: 24

5265

6 1: 12 1: 12 1: 12

5266

7 13: 24 13: 24 13: 24

5267

8 1: 12 13: 24 1: 12

4500

5268

New grid distribution: 3

4501

1 1: 24 1: 12 1: 12

4502

2 1: 24 1: 12 13: 24

4503

3 1: 24 13: 24 1: 12

4504

4 1: 24 13: 24 13: 24

5269

1 1: 12 13: 24 13: 24

5270

2 13: 24 1: 12 1: 12

5271

3 13: 24 1: 12 13: 24

5272

4 13: 24 13: 24 1: 12

5273

5 1: 12 1: 12 13: 24

5274

6 1: 12 1: 12 1: 12

5275

7 13: 24 13: 24 13: 24

5276

8 1: 12 13: 24 1: 12

4505

5277

Setting up quadratic distribution...

4506

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

4507

PhiOnMesh: Number of (b)points on node 0 = 3456

4508

PhiOnMesh: nlist on node 0 = 65388

4509

4510

siesta: Eharris(eV) = -6832.121973

4511

4512

4513

siesta: Eharris(eV) = -6832.121973

4514

5278

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

5279

PhiOnMesh: Number of (b)points on node 0 = 1728

5280

PhiOnMesh: nlist on node 0 = 32415

5281

5282

siesta: Eharris(eV) = -6832.121972

5283

5284

5285

siesta: Eharris(eV) = -6832.121972

5286

5287

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

5288

Geom step, scf iteration, dmax: 46 1 0.861658

4515

5289

4516

5290

Using DM_out to compute the final energy and forces

5291

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4517

5292

4518

5293

siesta: Atomic forces (eV/Ang):

4519

5294

----------------------------------------

4520

Tot -0.000000 0.000000 -0.000000

5295

Tot -0.000000 -0.000000 -0.000000

4521

5296

----------------------------------------

4522

5297

Max 0.018810

4523

5298

Res 0.008465 sqrt( Sum f_i^2 / 3N )

4533

5308

-0.001983 -0.030716 -0.001983

4534

5309

-0.001983 -0.001983 -0.030716

4535

5310

4536

siesta: Pressure (static): 49.21266930 kBar

5311

siesta: Pressure (static): 49.21266799 kBar

4537

5312

4538

5313

siesta: Stress tensor (total) (eV/Ang**3):

4539

5314

-0.030716 -0.001983 -0.001983

4540

5315

-0.001983 -0.030716 -0.001983

4541

5316

-0.001983 -0.001983 -0.030716

4542

5317

4543

siesta: Pressure (total): 49.21324973 kBar

5318

siesta: Pressure (total): 49.21324843 kBar

4544

5319

FIRE: istep, dt, firenpos, firealf, magv

4545

5320

FIRE: 46 1.9112 6 0.1000 0.0017

4546

5321

4560

5335

outcell: Cell volume (Ang**3) : 1280.8241

4561

5336

<dSpData1D:S at geom step 47

4562

5337

<sparsity:sparsity for geom step 47

4563

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

4564

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

5338

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

5339

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

4565

5340

refcount: 1>

4566

New_DM. Step: 47

5341

new_DM -- step: 47

4567

5342

Initializing Density Matrix...

4568

DM after filling with atomic data:

4569

<dSpData2D:(DM initialized from atoms)

5343

DM filled with atomic data:

5344

<dSpData2D:DM initialized from atoms

4570

5345

<sparsity:sparsity for geom step 47

4571

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

4572

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

5346

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

5347

<dData2D:DM n=5616 m=1, refcount: 1>

4573

5348

refcount: 1>

5349

5350

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4574

5351

New grid distribution: 1

4575

1 1: 24 1: 12 1: 12

4576

2 1: 24 1: 12 13: 24

4577

3 1: 24 13: 24 1: 12

4578

4 1: 24 13: 24 13: 24

5352

1 1: 24 1: 12 1: 6

5353

2 1: 24 1: 12 7: 12

5354

3 1: 24 1: 12 13: 18

5355

4 1: 24 1: 12 19: 24

5356

5 1: 24 13: 24 1: 6

5357

6 1: 24 13: 24 7: 12

5358

7 1: 24 13: 24 13: 18

5359

8 1: 24 13: 24 19: 24

4579

5360

4580

5361

InitMesh: MESH = 48 x 48 x 48 = 110592

4581

5362

InitMesh: (bp) = 24 x 24 x 24 = 13824

4582

5363

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

4583

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

5364

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

4584

5365

New grid distribution: 2

4585

1 1: 24 1: 12 1: 12

4586

2 1: 24 1: 12 13: 24

4587

3 1: 24 13: 24 1: 12

4588

4 1: 24 13: 24 13: 24

5366

1 1: 12 13: 24 13: 24

5367

2 13: 24 1: 12 1: 12

5368

3 13: 24 1: 12 13: 24

5369

4 13: 24 13: 24 1: 12

5370

5 1: 12 1: 12 13: 24

5371

6 1: 12 1: 12 1: 12

5372

7 13: 24 13: 24 13: 24

5373

8 1: 12 13: 24 1: 12

4589

5374

New grid distribution: 3

4590

1 1: 24 1: 12 1: 12

4591

2 1: 24 1: 12 13: 24

4592

3 1: 24 13: 24 1: 12

4593

4 1: 24 13: 24 13: 24

5375

1 1: 12 13: 24 13: 24

5376

2 13: 24 1: 12 1: 12

5377

3 13: 24 1: 12 13: 24

5378

4 13: 24 13: 24 1: 12

5379

5 1: 12 1: 12 13: 24

5380

6 1: 12 1: 12 1: 12

5381

7 13: 24 13: 24 13: 24

5382

8 1: 12 13: 24 1: 12

4594

5383

Setting up quadratic distribution...

4595

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

4596

PhiOnMesh: Number of (b)points on node 0 = 3456

4597

PhiOnMesh: nlist on node 0 = 65396

4598

4599

siesta: Eharris(eV) = -6832.122048

4600

4601

4602

siesta: Eharris(eV) = -6832.122048

4603

5384

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

5385

PhiOnMesh: Number of (b)points on node 0 = 1728

5386

PhiOnMesh: nlist on node 0 = 32415

5387

5388

siesta: Eharris(eV) = -6832.122049

5389

5390

5391

siesta: Eharris(eV) = -6832.122049

5392

5393

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

5394

Geom step, scf iteration, dmax: 47 1 0.861760

4604

5395

4605

5396

Using DM_out to compute the final energy and forces

5397

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4606

5398

4607

5399

siesta: Atomic forces (eV/Ang):

4608

5400

----------------------------------------

4609

Tot -0.000000 0.000000 -0.000000

5401

Tot -0.000000 -0.000000 -0.000000

4610

5402

----------------------------------------

4611

5403

Max 0.020910

4612

5404

Res 0.008795 sqrt( Sum f_i^2 / 3N )

4622

5414

-0.001919 -0.030637 -0.001919

4623

5415

-0.001919 -0.001919 -0.030637

4624

5416

4625

siesta: Pressure (static): 49.08688088 kBar

5417

siesta: Pressure (static): 49.08687907 kBar

4626

5418

4627

5419

siesta: Stress tensor (total) (eV/Ang**3):

4628

5420

-0.030638 -0.001919 -0.001919

4629

5421

-0.001919 -0.030638 -0.001919

4630

5422

-0.001919 -0.001919 -0.030638

4631

5423

4632

siesta: Pressure (total): 49.08749882 kBar

5424

siesta: Pressure (total): 49.08749701 kBar

4633

5425

FIRE: istep, dt, firenpos, firealf, magv

4634

5426

FIRE: 47 2.1023 7 0.0990 0.0017

4635

5427

4649

5441

outcell: Cell volume (Ang**3) : 1280.8241

4650

5442

<dSpData1D:S at geom step 48

4651

5443

<sparsity:sparsity for geom step 48

4652

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

4653

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

5444

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

5445

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

4654

5446

refcount: 1>

4655

New_DM. Step: 48

5447

new_DM -- step: 48

4656

5448

Initializing Density Matrix...

4657

DM after filling with atomic data:

4658

<dSpData2D:(DM initialized from atoms)

5449

DM filled with atomic data:

5450

<dSpData2D:DM initialized from atoms

4659

5451

<sparsity:sparsity for geom step 48

4660

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

4661

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

5452

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

5453

<dData2D:DM n=5616 m=1, refcount: 1>

4662

5454

refcount: 1>

5455

5456

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4663

5457

New grid distribution: 1

4664

1 1: 24 1: 12 1: 12

4665

2 1: 24 1: 12 13: 24

4666

3 1: 24 13: 24 1: 12

4667

4 1: 24 13: 24 13: 24

5458

1 1: 24 1: 12 1: 6

5459

2 1: 24 1: 12 7: 12

5460

3 1: 24 1: 12 13: 18

5461

4 1: 24 1: 12 19: 24

5462

5 1: 24 13: 24 1: 6

5463

6 1: 24 13: 24 7: 12

5464

7 1: 24 13: 24 13: 18

5465

8 1: 24 13: 24 19: 24

4668

5466

4669

5467

InitMesh: MESH = 48 x 48 x 48 = 110592

4670

5468

InitMesh: (bp) = 24 x 24 x 24 = 13824

4671

5469

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

4672

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

5470

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

4673

5471

New grid distribution: 2

4674

1 1: 24 1: 12 1: 12

4675

2 1: 24 1: 12 13: 24

4676

3 1: 24 13: 24 1: 12

4677

4 1: 24 13: 24 13: 24

5472

1 1: 12 13: 24 13: 24

5473

2 13: 24 1: 12 1: 12

5474

3 13: 24 1: 12 13: 24

5475

4 13: 24 13: 24 1: 12

5476

5 1: 12 1: 12 13: 24

5477

6 1: 12 1: 12 1: 12

5478

7 13: 24 13: 24 13: 24

5479

8 1: 12 13: 24 1: 12

4678

5480

New grid distribution: 3

4679

1 1: 24 1: 12 1: 12

4680

2 1: 24 1: 12 13: 24

4681

3 1: 24 13: 24 1: 12

4682

4 1: 24 13: 24 13: 24

5481

1 1: 12 13: 24 13: 24

5482

2 13: 24 1: 12 1: 12

5483

3 13: 24 1: 12 13: 24

5484

4 13: 24 13: 24 1: 12

5485

5 1: 12 1: 12 13: 24

5486

6 1: 12 1: 12 1: 12

5487

7 13: 24 13: 24 13: 24

5488

8 1: 12 13: 24 1: 12

4683

5489

Setting up quadratic distribution...

4684

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

4685

PhiOnMesh: Number of (b)points on node 0 = 3456

4686

PhiOnMesh: nlist on node 0 = 65404

4687

4688

siesta: Eharris(eV) = -6832.122141

4689

4690

4691

siesta: Eharris(eV) = -6832.122141

4692

5490

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

5491

PhiOnMesh: Number of (b)points on node 0 = 1728

5492

PhiOnMesh: nlist on node 0 = 32415

5493

5494

siesta: Eharris(eV) = -6832.122140

5495

5496

5497

siesta: Eharris(eV) = -6832.122140

5498

5499

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

5500

Geom step, scf iteration, dmax: 48 1 0.861853

4693

5501

4694

5502

Using DM_out to compute the final energy and forces

5503

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4695

5504

4696

5505

siesta: Atomic forces (eV/Ang):

4697

5506

----------------------------------------

4698

Tot -0.000000 0.000000 0.000000

5507

Tot -0.000000 -0.000000 -0.000000

4699

5508

----------------------------------------

4700

5509

Max 0.022244

4701

5510

Res 0.008840 sqrt( Sum f_i^2 / 3N )

4711

5520

-0.001929 -0.030622 -0.001929

4712

5521

-0.001929 -0.001929 -0.030622

4713

5522

4714

siesta: Pressure (static): 49.06218756 kBar

5523

siesta: Pressure (static): 49.06218401 kBar

4715

5524

4716

5525

siesta: Stress tensor (total) (eV/Ang**3):

4717

5526

-0.030622 -0.001929 -0.001929

4718

5527

-0.001929 -0.030622 -0.001929

4719

5528

-0.001929 -0.001929 -0.030622

4720

5529

4721

siesta: Pressure (total): 49.06278768 kBar

5530

siesta: Pressure (total): 49.06278413 kBar

4722

5531

FIRE: istep, dt, firenpos, firealf, magv

4723

5532

FIRE: 48 2.3126 8 0.0980 0.0017

4724

5533

4738

5547

outcell: Cell volume (Ang**3) : 1280.8241

4739

5548

<dSpData1D:S at geom step 49

4740

5549

<sparsity:sparsity for geom step 49

4741

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

4742

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

5550

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

5551

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

4743

5552

refcount: 1>

4744

New_DM. Step: 49

5553

new_DM -- step: 49

4745

5554

Initializing Density Matrix...

4746

DM after filling with atomic data:

4747

<dSpData2D:(DM initialized from atoms)

5555

DM filled with atomic data:

5556

<dSpData2D:DM initialized from atoms

4748

5557

<sparsity:sparsity for geom step 49

4749

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

4750

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

5558

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

5559

<dData2D:DM n=5616 m=1, refcount: 1>

4751

5560

refcount: 1>

5561

5562

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4752

5563

New grid distribution: 1

4753

1 1: 24 1: 12 1: 12

4754

2 1: 24 1: 12 13: 24

4755

3 1: 24 13: 24 1: 12

4756

4 1: 24 13: 24 13: 24

5564

1 1: 24 1: 12 1: 6

5565

2 1: 24 1: 12 7: 12

5566

3 1: 24 1: 12 13: 18

5567

4 1: 24 1: 12 19: 24

5568

5 1: 24 13: 24 1: 6

5569

6 1: 24 13: 24 7: 12

5570

7 1: 24 13: 24 13: 18

5571

8 1: 24 13: 24 19: 24

4757

5572

4758

5573

InitMesh: MESH = 48 x 48 x 48 = 110592

4759

5574

InitMesh: (bp) = 24 x 24 x 24 = 13824

4760

5575

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

4761

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

5576

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

4762

5577

New grid distribution: 2

4763

1 1: 24 1: 12 1: 12

4764

2 1: 24 1: 12 13: 24

4765

3 1: 24 13: 24 1: 12

4766

4 1: 24 13: 24 13: 24

5578

1 1: 12 13: 24 13: 24

5579

2 13: 24 1: 12 1: 12

5580

3 13: 24 1: 12 13: 24

5581

4 13: 24 13: 24 1: 12

5582

5 1: 12 1: 12 13: 24

5583

6 1: 12 1: 12 1: 12

5584

7 13: 24 13: 24 13: 24

5585

8 1: 12 13: 24 1: 12

4767

5586

New grid distribution: 3

4768

1 1: 24 1: 12 1: 12

4769

2 1: 24 1: 12 13: 24

4770

3 1: 24 13: 24 1: 12

4771

4 1: 24 13: 24 13: 24

5587

1 1: 12 13: 24 13: 24

5588

2 13: 24 1: 12 1: 12

5589

3 13: 24 1: 12 13: 24

5590

4 13: 24 13: 24 1: 12

5591

5 1: 12 1: 12 13: 24

5592

6 1: 12 1: 12 1: 12

5593

7 13: 24 13: 24 13: 24

5594

8 1: 12 13: 24 1: 12

4772

5595

Setting up quadratic distribution...

4773

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

4774

PhiOnMesh: Number of (b)points on node 0 = 3456

4775

PhiOnMesh: nlist on node 0 = 65416

4776

4777

siesta: Eharris(eV) = -6832.122260

4778

4779

4780

siesta: Eharris(eV) = -6832.122260

4781

5596

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

5597

PhiOnMesh: Number of (b)points on node 0 = 1728

5598

PhiOnMesh: nlist on node 0 = 32431

5599

5600

siesta: Eharris(eV) = -6832.122262

5601

5602

5603

siesta: Eharris(eV) = -6832.122262

5604

5605

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

5606

Geom step, scf iteration, dmax: 49 1 0.861935

4782

5607

4783

5608

Using DM_out to compute the final energy and forces

5609

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4784

5610

4785

5611

siesta: Atomic forces (eV/Ang):

4786

5612

----------------------------------------

4787

Tot -0.000000 0.000000 0.000000

5613

Tot -0.000000 -0.000000 -0.000000

4788

5614

----------------------------------------

4789

5615

Max 0.021977

4790

5616

Res 0.008532 sqrt( Sum f_i^2 / 3N )

4800

5626

-0.001931 -0.030607 -0.001931

4801

5627

-0.001931 -0.001931 -0.030607

4802

5628

4803

siesta: Pressure (static): 49.03891069 kBar

5629

siesta: Pressure (static): 49.03891478 kBar

4804

5630

4805

5631

siesta: Stress tensor (total) (eV/Ang**3):

4806

5632

-0.030608 -0.001931 -0.001931

4807

5633

-0.001931 -0.030608 -0.001931

4808

5634

-0.001931 -0.001931 -0.030608

4809

5635

4810

siesta: Pressure (total): 49.03951851 kBar

5636

siesta: Pressure (total): 49.03952259 kBar

4811

5637

FIRE: istep, dt, firenpos, firealf, magv

4812

5638

FIRE: 49 2.5438 9 0.0970 0.0017

4813

5639

4827

5653

outcell: Cell volume (Ang**3) : 1280.8241

4828

5654

<dSpData1D:S at geom step 50

4829

5655

<sparsity:sparsity for geom step 50

4830

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

4831

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

5656

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

5657

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

4832

5658

refcount: 1>

4833

New_DM. Step: 50

5659

new_DM -- step: 50

4834

5660

Initializing Density Matrix...

4835

DM after filling with atomic data:

4836

<dSpData2D:(DM initialized from atoms)

5661

DM filled with atomic data:

5662

<dSpData2D:DM initialized from atoms

4837

5663

<sparsity:sparsity for geom step 50

4838

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

4839

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

5664

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

5665

<dData2D:DM n=5616 m=1, refcount: 1>

4840

5666

refcount: 1>

5667

5668

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4841

5669

New grid distribution: 1

4842

1 1: 24 1: 12 1: 12

4843

2 1: 24 1: 12 13: 24

4844

3 1: 24 13: 24 1: 12

4845

4 1: 24 13: 24 13: 24

5670

1 1: 24 1: 12 1: 6

5671

2 1: 24 1: 12 7: 12

5672

3 1: 24 1: 12 13: 18

5673

4 1: 24 1: 12 19: 24

5674

5 1: 24 13: 24 1: 6

5675

6 1: 24 13: 24 7: 12

5676

7 1: 24 13: 24 13: 18

5677

8 1: 24 13: 24 19: 24

4846

5678

4847

5679

InitMesh: MESH = 48 x 48 x 48 = 110592

4848

5680

InitMesh: (bp) = 24 x 24 x 24 = 13824

4849

5681

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

4850

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

5682

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

4851

5683

New grid distribution: 2

4852

1 1: 24 1: 12 1: 12

4853

2 1: 24 1: 12 13: 24

4854

3 1: 24 13: 24 1: 12

4855

4 1: 24 13: 24 13: 24

5684

1 1: 12 13: 24 13: 24

5685

2 13: 24 1: 12 1: 12

5686

3 13: 24 1: 12 13: 24

5687

4 13: 24 13: 24 1: 12

5688

5 1: 12 1: 12 13: 24

5689

6 1: 12 1: 12 1: 12

5690

7 13: 24 13: 24 13: 24

5691

8 1: 12 13: 24 1: 12

4856

5692

New grid distribution: 3

4857

1 1: 24 1: 12 1: 12

4858

2 1: 24 1: 12 13: 24

4859

3 1: 24 13: 24 1: 12

4860

4 1: 24 13: 24 13: 24

5693

1 1: 12 13: 24 13: 24

5694

2 13: 24 1: 12 1: 12

5695

3 13: 24 1: 12 13: 24

5696

4 13: 24 13: 24 1: 12

5697

5 1: 12 1: 12 13: 24

5698

6 1: 12 1: 12 1: 12

5699

7 13: 24 13: 24 13: 24

5700

8 1: 12 13: 24 1: 12

4861

5701

Setting up quadratic distribution...

4862

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

4863

PhiOnMesh: Number of (b)points on node 0 = 3456

4864

PhiOnMesh: nlist on node 0 = 65448

4865

4866

siesta: Eharris(eV) = -6832.122395

4867

4868

4869

siesta: Eharris(eV) = -6832.122395

4870

5702

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

5703

PhiOnMesh: Number of (b)points on node 0 = 1728

5704

PhiOnMesh: nlist on node 0 = 32423

5705

5706

siesta: Eharris(eV) = -6832.122396

5707

5708

5709

siesta: Eharris(eV) = -6832.122396

5710

5711

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

5712

Geom step, scf iteration, dmax: 50 1 0.862004

4871

5713

4872

5714

Using DM_out to compute the final energy and forces

5715

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4873

5716

4874

5717

siesta: Atomic forces (eV/Ang):

4875

5718

----------------------------------------

4889

5732

-0.002036 -0.030708 -0.002036

4890

5733

-0.002036 -0.002036 -0.030708

4891

5734

4892

siesta: Pressure (static): 49.20053473 kBar

5735

siesta: Pressure (static): 49.20053569 kBar

4893

5736

4894

5737

siesta: Stress tensor (total) (eV/Ang**3):

4895

5738

-0.030709 -0.002036 -0.002036

4896

5739

-0.002036 -0.030709 -0.002036

4897

5740

-0.002036 -0.002036 -0.030709

4898

5741

4899

siesta: Pressure (total): 49.20118238 kBar

5742

siesta: Pressure (total): 49.20118334 kBar

4900

5743

FIRE: istep, dt, firenpos, firealf, magv

4901

5744

FIRE: 50 2.7982 10 0.0961 0.0018

4902

5745

4916

5759

outcell: Cell volume (Ang**3) : 1280.8241

4917

5760

<dSpData1D:S at geom step 51

4918

5761

<sparsity:sparsity for geom step 51

4919

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

4920

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

5762

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

5763

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

4921

5764

refcount: 1>

4922

New_DM. Step: 51

5765

new_DM -- step: 51

4923

5766

Initializing Density Matrix...

4924

DM after filling with atomic data:

4925

<dSpData2D:(DM initialized from atoms)

5767

DM filled with atomic data:

5768

<dSpData2D:DM initialized from atoms

4926

5769

<sparsity:sparsity for geom step 51

4927

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

4928

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

5770

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

5771

<dData2D:DM n=5616 m=1, refcount: 1>

4929

5772

refcount: 1>

5773

5774

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4930

5775

New grid distribution: 1

4931

1 1: 24 1: 12 1: 12

4932

2 1: 24 1: 12 13: 24

4933

3 1: 24 13: 24 1: 12

4934

4 1: 24 13: 24 13: 24

5776

1 1: 24 1: 12 1: 6

5777

2 1: 24 1: 12 7: 12

5778

3 1: 24 1: 12 13: 18

5779

4 1: 24 1: 12 19: 24

5780

5 1: 24 13: 24 1: 6

5781

6 1: 24 13: 24 7: 12

5782

7 1: 24 13: 24 13: 18

5783

8 1: 24 13: 24 19: 24

4935

5784

4936

5785

InitMesh: MESH = 48 x 48 x 48 = 110592

4937

5786

InitMesh: (bp) = 24 x 24 x 24 = 13824

4938

5787

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

4939

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

5788

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

4940

5789

New grid distribution: 2

4941

1 1: 24 1: 12 1: 12

4942

2 1: 24 1: 12 13: 24

4943

3 1: 24 13: 24 1: 12

4944

4 1: 24 13: 24 13: 24

5790

1 1: 12 13: 24 13: 24

5791

2 13: 24 1: 12 1: 12

5792

3 13: 24 1: 12 13: 24

5793

4 13: 24 13: 24 1: 12

5794

5 1: 12 1: 12 13: 24

5795

6 1: 12 1: 12 1: 12

5796

7 13: 24 13: 24 13: 24

5797

8 1: 12 13: 24 1: 12

4945

5798

New grid distribution: 3

4946

1 1: 24 1: 12 1: 12

4947

2 1: 24 1: 12 13: 24

4948

3 1: 24 13: 24 1: 12

4949

4 1: 24 13: 24 13: 24

5799

1 1: 12 13: 24 13: 24

5800

2 13: 24 1: 12 1: 12

5801

3 13: 24 1: 12 13: 24

5802

4 13: 24 13: 24 1: 12

5803

5 1: 12 1: 12 13: 24

5804

6 1: 12 1: 12 1: 12

5805

7 13: 24 13: 24 13: 24

5806

8 1: 12 13: 24 1: 12

4950

5807

Setting up quadratic distribution...

4951

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

4952

PhiOnMesh: Number of (b)points on node 0 = 3456

4953

PhiOnMesh: nlist on node 0 = 65472

4954

4955

siesta: Eharris(eV) = -6832.122540

4956

4957

4958

siesta: Eharris(eV) = -6832.122540

4959

5808

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

5809

PhiOnMesh: Number of (b)points on node 0 = 1728

5810

PhiOnMesh: nlist on node 0 = 32423

5811

5812

siesta: Eharris(eV) = -6832.122541

5813

5814

5815

siesta: Eharris(eV) = -6832.122541

5816

5817

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

5818

Geom step, scf iteration, dmax: 51 1 0.862060

4960

5819

4961

5820

Using DM_out to compute the final energy and forces

5821

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

4962

5822

4963

5823

siesta: Atomic forces (eV/Ang):

4964

5824

----------------------------------------

4965

Tot -0.000000 0.000000 0.000000

5825

Tot -0.000000 -0.000000 -0.000000

4966

5826

----------------------------------------

4967

5827

Max 0.018142

4968

5828

Res 0.007885 sqrt( Sum f_i^2 / 3N )

4978

5838

-0.002015 -0.030690 -0.002015

4979

5839

-0.002015 -0.002015 -0.030690

4980

5840

4981

siesta: Pressure (static): 49.17096706 kBar

5841

siesta: Pressure (static): 49.17097055 kBar

4982

5842

4983

5843

siesta: Stress tensor (total) (eV/Ang**3):

4984

5844

-0.030690 -0.002015 -0.002015

4985

5845

-0.002015 -0.030690 -0.002015

4986

5846

-0.002015 -0.002015 -0.030690

4987

5847

4988

siesta: Pressure (total): 49.17164985 kBar

5848

siesta: Pressure (total): 49.17165335 kBar

4989

5849

FIRE: istep, dt, firenpos, firealf, magv

4990

5850

FIRE: 51 3.0780 11 0.0951 0.0018

4991

5851

5005

5865

outcell: Cell volume (Ang**3) : 1280.8241

5006

5866

<dSpData1D:S at geom step 52

5007

5867

<sparsity:sparsity for geom step 52

5008

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

5009

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

5868

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

5869

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

5010

5870

refcount: 1>

5011

New_DM. Step: 52

5871

new_DM -- step: 52

5012

5872

Initializing Density Matrix...

5013

DM after filling with atomic data:

5014

<dSpData2D:(DM initialized from atoms)

5873

DM filled with atomic data:

5874

<dSpData2D:DM initialized from atoms

5015

5875

<sparsity:sparsity for geom step 52

5016

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

5017

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

5876

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

5877

<dData2D:DM n=5616 m=1, refcount: 1>

5018

5878

refcount: 1>

5879

5880

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5019

5881

New grid distribution: 1

5020

1 1: 24 1: 12 1: 12

5021

2 1: 24 1: 12 13: 24

5022

3 1: 24 13: 24 1: 12

5023

4 1: 24 13: 24 13: 24

5882

1 1: 24 1: 12 1: 6

5883

2 1: 24 1: 12 7: 12

5884

3 1: 24 1: 12 13: 18

5885

4 1: 24 1: 12 19: 24

5886

5 1: 24 13: 24 1: 6

5887

6 1: 24 13: 24 7: 12

5888

7 1: 24 13: 24 13: 18

5889

8 1: 24 13: 24 19: 24

5024

5890

5025

5891

InitMesh: MESH = 48 x 48 x 48 = 110592

5026

5892

InitMesh: (bp) = 24 x 24 x 24 = 13824

5027

5893

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

5028

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

5894

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

5029

5895

New grid distribution: 2

5030

1 1: 24 1: 12 1: 12

5031

2 1: 24 1: 12 13: 24

5032

3 1: 24 13: 24 1: 12

5033

4 1: 24 13: 24 13: 24

5896

1 1: 12 13: 24 13: 24

5897

2 13: 24 1: 12 1: 12

5898

3 13: 24 1: 12 13: 24

5899

4 13: 24 13: 24 1: 12

5900

5 1: 12 1: 12 13: 24

5901

6 1: 12 1: 12 1: 12

5902

7 13: 24 13: 24 13: 24

5903

8 1: 12 13: 24 1: 12

5034

5904

New grid distribution: 3

5035

1 1: 24 1: 12 1: 12

5036

2 1: 24 1: 12 13: 24

5037

3 1: 24 13: 24 1: 12

5038

4 1: 24 13: 24 13: 24

5905

1 1: 12 13: 24 13: 24

5906

2 13: 24 1: 12 1: 12

5907

3 13: 24 1: 12 13: 24

5908

4 13: 24 13: 24 1: 12

5909

5 1: 12 1: 12 13: 24

5910

6 1: 12 1: 12 1: 12

5911

7 13: 24 13: 24 13: 24

5912

8 1: 12 13: 24 1: 12

5039

5913

Setting up quadratic distribution...

5040

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

5041

PhiOnMesh: Number of (b)points on node 0 = 3456

5042

PhiOnMesh: nlist on node 0 = 65472

5043

5044

siesta: Eharris(eV) = -6832.122714

5045

5046

5047

siesta: Eharris(eV) = -6832.122714

5048

5914

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

5915

PhiOnMesh: Number of (b)points on node 0 = 1728

5916

PhiOnMesh: nlist on node 0 = 32427

5917

5918

siesta: Eharris(eV) = -6832.122713

5919

5920

5921

siesta: Eharris(eV) = -6832.122713

5922

5923

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

5924

Geom step, scf iteration, dmax: 52 1 0.862106

5049

5925

5050

5926

Using DM_out to compute the final energy and forces

5927

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5051

5928

5052

5929

siesta: Atomic forces (eV/Ang):

5053

5930

----------------------------------------

5054

Tot -0.000000 0.000000 -0.000000

5931

Tot -0.000000 -0.000000 -0.000000

5055

5932

----------------------------------------

5056

5933

Max 0.017616

5057

5934

Res 0.007375 sqrt( Sum f_i^2 / 3N )

5067

5944

-0.001980 -0.030683 -0.001980

5068

5945

-0.001980 -0.001980 -0.030683

5069

5946

5070

siesta: Pressure (static): 49.15949117 kBar

5947

siesta: Pressure (static): 49.15949217 kBar

5071

5948

5072

5949

siesta: Stress tensor (total) (eV/Ang**3):

5073

5950

-0.030683 -0.001980 -0.001980

5074

5951

-0.001980 -0.030683 -0.001980

5075

5952

-0.001980 -0.001980 -0.030683

5076

5953

5077

siesta: Pressure (total): 49.16022793 kBar

5954

siesta: Pressure (total): 49.16022892 kBar

5078

5955

FIRE: istep, dt, firenpos, firealf, magv

5079

5956

FIRE: 52 3.3858 12 0.0941 0.0019

5080

5957

5094

5971

outcell: Cell volume (Ang**3) : 1280.8241

5095

5972

<dSpData1D:S at geom step 53

5096

5973

<sparsity:sparsity for geom step 53

5097

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

5098

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

5974

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

5975

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

5099

5976

refcount: 1>

5100

New_DM. Step: 53

5977

new_DM -- step: 53

5101

5978

Initializing Density Matrix...

5102

DM after filling with atomic data:

5103

<dSpData2D:(DM initialized from atoms)

5979

DM filled with atomic data:

5980

<dSpData2D:DM initialized from atoms

5104

5981

<sparsity:sparsity for geom step 53

5105

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

5106

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

5982

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

5983

<dData2D:DM n=5616 m=1, refcount: 1>

5107

5984

refcount: 1>

5985

5986

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5108

5987

New grid distribution: 1

5109

1 1: 24 1: 12 1: 12

5110

2 1: 24 1: 12 13: 24

5111

3 1: 24 13: 24 1: 12

5112

4 1: 24 13: 24 13: 24

5988

1 1: 24 1: 12 1: 6

5989

2 1: 24 1: 12 7: 12

5990

3 1: 24 1: 12 13: 18

5991

4 1: 24 1: 12 19: 24

5992

5 1: 24 13: 24 1: 6

5993

6 1: 24 13: 24 7: 12

5994

7 1: 24 13: 24 13: 18

5995

8 1: 24 13: 24 19: 24

5113

5996

5114

5997

InitMesh: MESH = 48 x 48 x 48 = 110592

5115

5998

InitMesh: (bp) = 24 x 24 x 24 = 13824

5116

5999

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

5117

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

6000

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

5118

6001

New grid distribution: 2

5119

1 1: 24 1: 12 1: 12

5120

2 1: 24 1: 12 13: 24

5121

3 1: 24 13: 24 1: 12

5122

4 1: 24 13: 24 13: 24

6002

1 1: 12 13: 24 13: 24

6003

2 13: 24 1: 12 1: 12

6004

3 13: 24 1: 12 13: 24

6005

4 13: 24 13: 24 1: 12

6006

5 1: 12 1: 12 13: 24

6007

6 1: 12 1: 12 1: 12

6008

7 13: 24 13: 24 13: 24

6009

8 1: 12 13: 24 1: 12

5123

6010

New grid distribution: 3

5124

1 1: 24 1: 12 1: 12

5125

2 1: 24 1: 12 13: 24

5126

3 1: 24 13: 24 1: 12

5127

4 1: 24 13: 24 13: 24

6011

1 1: 12 13: 24 13: 24

6012

2 13: 24 1: 12 1: 12

6013

3 13: 24 1: 12 13: 24

6014

4 13: 24 13: 24 1: 12

6015

5 1: 12 1: 12 13: 24

6016

6 1: 12 1: 12 1: 12

6017

7 13: 24 13: 24 13: 24

6018

8 1: 12 13: 24 1: 12

5128

6019

Setting up quadratic distribution...

5129

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

5130

PhiOnMesh: Number of (b)points on node 0 = 3456

5131

PhiOnMesh: nlist on node 0 = 65456

5132

5133

siesta: Eharris(eV) = -6832.122899

5134

5135

5136

siesta: Eharris(eV) = -6832.122899

5137

6020

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

6021

PhiOnMesh: Number of (b)points on node 0 = 1728

6022

PhiOnMesh: nlist on node 0 = 32435

6023

6024

siesta: Eharris(eV) = -6832.122898

6025

6026

6027

siesta: Eharris(eV) = -6832.122898

6028

6029

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

6030

Geom step, scf iteration, dmax: 53 1 0.862153

5138

6031

5139

6032

Using DM_out to compute the final energy and forces

6033

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5140

6034

5141

6035

siesta: Atomic forces (eV/Ang):

5142

6036

----------------------------------------

5143

Tot -0.000000 0.000000 -0.000000

6037

Tot -0.000000 -0.000000 -0.000000

5144

6038

----------------------------------------

5145

6039

Max 0.018835

5146

6040

Res 0.007853 sqrt( Sum f_i^2 / 3N )

5156

6050

-0.001975 -0.030598 -0.001975

5157

6051

-0.001975 -0.001975 -0.030598

5158

6052

5159

siesta: Pressure (static): 49.02349979 kBar

6053

siesta: Pressure (static): 49.02350081 kBar

5160

6054

5161

6055

siesta: Stress tensor (total) (eV/Ang**3):

5162

6056

-0.030598 -0.001975 -0.001975

5163

6057

-0.001975 -0.030598 -0.001975

5164

6058

-0.001975 -0.001975 -0.030598

5165

6059

5166

siesta: Pressure (total): 49.02431040 kBar

6060

siesta: Pressure (total): 49.02431143 kBar

5167

6061

FIRE: istep, dt, firenpos, firealf, magv

5168

6062

FIRE: 53 3.7244 13 0.0932 0.0020

5169

6063

5183

6077

outcell: Cell volume (Ang**3) : 1280.8241

5184

6078

<dSpData1D:S at geom step 54

5185

6079

<sparsity:sparsity for geom step 54

5186

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

5187

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

6080

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

6081

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

5188

6082

refcount: 1>

5189

New_DM. Step: 54

6083

new_DM -- step: 54

5190

6084

Initializing Density Matrix...

5191

DM after filling with atomic data:

5192

<dSpData2D:(DM initialized from atoms)

6085

DM filled with atomic data:

6086

<dSpData2D:DM initialized from atoms

5193

6087

<sparsity:sparsity for geom step 54

5194

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

5195

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

6088

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

6089

<dData2D:DM n=5616 m=1, refcount: 1>

5196

6090

refcount: 1>

6091

6092

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5197

6093

New grid distribution: 1

5198

1 1: 24 1: 12 1: 12

5199

2 1: 24 1: 12 13: 24

5200

3 1: 24 13: 24 1: 12

5201

4 1: 24 13: 24 13: 24

6094

1 1: 24 1: 12 1: 6

6095

2 1: 24 1: 12 7: 12

6096

3 1: 24 1: 12 13: 18

6097

4 1: 24 1: 12 19: 24

6098

5 1: 24 13: 24 1: 6

6099

6 1: 24 13: 24 7: 12

6100

7 1: 24 13: 24 13: 18

6101

8 1: 24 13: 24 19: 24

5202

6102

5203

6103

InitMesh: MESH = 48 x 48 x 48 = 110592

5204

6104

InitMesh: (bp) = 24 x 24 x 24 = 13824

5205

6105

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

5206

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

6106

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

5207

6107

New grid distribution: 2

5208

1 1: 24 1: 12 1: 12

5209

2 1: 24 1: 12 13: 24

5210

3 1: 24 13: 24 1: 12

5211

4 1: 24 13: 24 13: 24

6108

1 1: 12 13: 24 13: 24

6109

2 13: 24 1: 12 1: 12

6110

3 13: 24 1: 12 13: 24

6111

4 13: 24 13: 24 1: 12

6112

5 1: 12 1: 12 13: 24

6113

6 1: 12 1: 12 1: 12

6114

7 13: 24 13: 24 13: 24

6115

8 1: 12 13: 24 1: 12

5212

6116

New grid distribution: 3

5213

1 1: 24 1: 12 1: 12

5214

2 1: 24 1: 12 13: 24

5215

3 1: 24 13: 24 1: 12

5216

4 1: 24 13: 24 13: 24

6117

1 1: 12 13: 24 13: 24

6118

2 13: 24 1: 12 1: 12

6119

3 13: 24 1: 12 13: 24

6120

4 13: 24 13: 24 1: 12

6121

5 1: 12 1: 12 13: 24

6122

6 1: 12 1: 12 1: 12

6123

7 13: 24 13: 24 13: 24

6124

8 1: 12 13: 24 1: 12

5217

6125

Setting up quadratic distribution...

5218

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

5219

PhiOnMesh: Number of (b)points on node 0 = 3456

5220

PhiOnMesh: nlist on node 0 = 65448

5221

5222

siesta: Eharris(eV) = -6832.122915

5223

5224

5225

siesta: Eharris(eV) = -6832.122915

5226

6126

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

6127

PhiOnMesh: Number of (b)points on node 0 = 1728

6128

PhiOnMesh: nlist on node 0 = 32435

6129

6130

siesta: Eharris(eV) = -6832.122914

6131

6132

6133

siesta: Eharris(eV) = -6832.122914

6134

6135

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

6136

Geom step, scf iteration, dmax: 54 1 0.862190

5227

6137

5228

6138

Using DM_out to compute the final energy and forces

6139

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5229

6140

5230

6141

siesta: Atomic forces (eV/Ang):

5231

6142

----------------------------------------

5232

Tot -0.000000 0.000000 -0.000000

6143

Tot -0.000000 -0.000000 -0.000000

5233

6144

----------------------------------------

5234

6145

Max 0.029426

5235

Res 0.012417 sqrt( Sum f_i^2 / 3N )

6146

Res 0.012418 sqrt( Sum f_i^2 / 3N )

5236

6147

----------------------------------------

5237

6148

Max 0.029426 constrained

5238

6149

5245

6156

-0.001614 -0.030441 -0.001614

5246

6157

-0.001614 -0.001614 -0.030441

5247

6158

5248

siesta: Pressure (static): 48.77306588 kBar

6159

siesta: Pressure (static): 48.77306421 kBar

5249

6160

5250

6161

siesta: Stress tensor (total) (eV/Ang**3):

5251

6162

-0.030442 -0.001615 -0.001615

5252

6163

-0.001615 -0.030442 -0.001615

5253

6164

-0.001615 -0.001615 -0.030442

5254

6165

5255

siesta: Pressure (total): 48.77394760 kBar

6166

siesta: Pressure (total): 48.77394593 kBar

5256

6167

FIRE: istep, dt, firenpos, firealf, magv

5257

6168

FIRE: 54 4.0969 14 0.0923 0.0020

5258

6169

5272

6183

outcell: Cell volume (Ang**3) : 1280.8241

5273

6184

<dSpData1D:S at geom step 55

5274

6185

<sparsity:sparsity for geom step 55

5275

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

5276

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

6186

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

6187

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

5277

6188

refcount: 1>

5278

New_DM. Step: 55

6189

new_DM -- step: 55

5279

6190

Initializing Density Matrix...

5280

DM after filling with atomic data:

5281

<dSpData2D:(DM initialized from atoms)

6191

DM filled with atomic data:

6192

<dSpData2D:DM initialized from atoms

5282

6193

<sparsity:sparsity for geom step 55

5283

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

5284

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

6194

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

6195

<dData2D:DM n=5616 m=1, refcount: 1>

5285

6196

refcount: 1>

6197

6198

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5286

6199

New grid distribution: 1

5287

1 1: 24 1: 12 1: 12

5288

2 1: 24 1: 12 13: 24

5289

3 1: 24 13: 24 1: 12

5290

4 1: 24 13: 24 13: 24

6200

1 1: 24 1: 12 1: 6

6201

2 1: 24 1: 12 7: 12

6202

3 1: 24 1: 12 13: 18

6203

4 1: 24 1: 12 19: 24

6204

5 1: 24 13: 24 1: 6

6205

6 1: 24 13: 24 7: 12

6206

7 1: 24 13: 24 13: 18

6207

8 1: 24 13: 24 19: 24

5291

6208

5292

6209

InitMesh: MESH = 48 x 48 x 48 = 110592

5293

6210

InitMesh: (bp) = 24 x 24 x 24 = 13824

5294

6211

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

5295

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

6212

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

5296

6213

New grid distribution: 2

5297

1 1: 24 1: 12 1: 12

5298

2 1: 24 1: 12 13: 24

5299

3 1: 24 13: 24 1: 12

5300

4 1: 24 13: 24 13: 24

6214

1 1: 12 13: 24 13: 24

6215

2 13: 24 1: 12 1: 12

6216

3 13: 24 1: 12 13: 24

6217

4 13: 24 13: 24 1: 12

6218

5 1: 12 1: 12 13: 24

6219

6 1: 12 1: 12 1: 12

6220

7 13: 24 13: 24 13: 24

6221

8 1: 12 13: 24 1: 12

5301

6222

New grid distribution: 3

5302

1 1: 24 1: 12 1: 12

5303

2 1: 24 1: 12 13: 24

5304

3 1: 24 13: 24 1: 12

5305

4 1: 24 13: 24 13: 24

6223

1 1: 12 13: 24 13: 24

6224

2 13: 24 1: 12 1: 12

6225

3 13: 24 1: 12 13: 24

6226

4 13: 24 13: 24 1: 12

6227

5 1: 12 1: 12 13: 24

6228

6 1: 12 1: 12 1: 12

6229

7 13: 24 13: 24 13: 24

6230

8 1: 12 13: 24 1: 12

5306

6231

Setting up quadratic distribution...

5307

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

5308

PhiOnMesh: Number of (b)points on node 0 = 3456

5309

PhiOnMesh: nlist on node 0 = 65452

5310

5311

siesta: Eharris(eV) = -6832.123113

5312

5313

5314

siesta: Eharris(eV) = -6832.123113

5315

6232

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

6233

PhiOnMesh: Number of (b)points on node 0 = 1728

6234

PhiOnMesh: nlist on node 0 = 32443

6235

6236

siesta: Eharris(eV) = -6832.123113

6237

6238

6239

siesta: Eharris(eV) = -6832.123113

6240

6241

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

6242

Geom step, scf iteration, dmax: 55 1 0.862346

5316

6243

5317

6244

Using DM_out to compute the final energy and forces

6245

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5318

6246

5319

6247

siesta: Atomic forces (eV/Ang):

5320

6248

----------------------------------------

5321

Tot -0.000000 0.000000 -0.000000

6249

Tot -0.000000 -0.000000 -0.000000

5322

6250

----------------------------------------

5323

6251

Max 0.026824

5324

6252

Res 0.011675 sqrt( Sum f_i^2 / 3N )

5334

6262

-0.001587 -0.030409 -0.001587

5335

6263

-0.001587 -0.001587 -0.030409

5336

6264

5337

siesta: Pressure (static): 48.72080340 kBar

6265

siesta: Pressure (static): 48.72080573 kBar

5338

6266

5339

6267

siesta: Stress tensor (total) (eV/Ang**3):

5340

6268

-0.030409 -0.001587 -0.001587

5341

6269

-0.001587 -0.030409 -0.001587

5342

6270

-0.001587 -0.001587 -0.030409

5343

6271

5344

siesta: Pressure (total): 48.72164547 kBar

6272

siesta: Pressure (total): 48.72164780 kBar

5345

6273

FIRE: istep, dt, firenpos, firealf, magv

5346

6274

FIRE: 55 4.5066 15 0.0914 0.0021

5347

6275

5361

6289

outcell: Cell volume (Ang**3) : 1280.8241

5362

6290

<dSpData1D:S at geom step 56

5363

6291

<sparsity:sparsity for geom step 56

5364

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

5365

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

6292

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

6293

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

5366

6294

refcount: 1>

5367

New_DM. Step: 56

6295

new_DM -- step: 56

5368

6296

Initializing Density Matrix...

5369

DM after filling with atomic data:

5370

<dSpData2D:(DM initialized from atoms)

6297

DM filled with atomic data:

6298

<dSpData2D:DM initialized from atoms

5371

6299

<sparsity:sparsity for geom step 56

5372

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

5373

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

6300

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

6301

<dData2D:DM n=5616 m=1, refcount: 1>

5374

6302

refcount: 1>

6303

6304

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5375

6305

New grid distribution: 1

5376

1 1: 24 1: 12 1: 12

5377

2 1: 24 1: 12 13: 24

5378

3 1: 24 13: 24 1: 12

5379

4 1: 24 13: 24 13: 24

6306

1 1: 24 1: 12 1: 6

6307

2 1: 24 1: 12 7: 12

6308

3 1: 24 1: 12 13: 18

6309

4 1: 24 1: 12 19: 24

6310

5 1: 24 13: 24 1: 6

6311

6 1: 24 13: 24 7: 12

6312

7 1: 24 13: 24 13: 18

6313

8 1: 24 13: 24 19: 24

5380

6314

5381

6315

InitMesh: MESH = 48 x 48 x 48 = 110592

5382

6316

InitMesh: (bp) = 24 x 24 x 24 = 13824

5383

6317

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

5384

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

6318

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

5385

6319

New grid distribution: 2

5386

1 1: 24 1: 12 1: 12

5387

2 1: 24 1: 12 13: 24

5388

3 1: 24 13: 24 1: 12

5389

4 1: 24 13: 24 13: 24

6320

1 1: 12 13: 24 13: 24

6321

2 13: 24 1: 12 1: 12

6322

3 13: 24 1: 12 13: 24

6323

4 13: 24 13: 24 1: 12

6324

5 1: 12 1: 12 13: 24

6325

6 1: 12 1: 12 1: 12

6326

7 13: 24 13: 24 13: 24

6327

8 1: 12 13: 24 1: 12

5390

6328

New grid distribution: 3

5391

1 1: 24 1: 12 1: 12

5392

2 1: 24 1: 12 13: 24

5393

3 1: 24 13: 24 1: 12

5394

4 1: 24 13: 24 13: 24

6329

1 1: 12 13: 24 13: 24

6330

2 13: 24 1: 12 1: 12

6331

3 13: 24 1: 12 13: 24

6332

4 13: 24 13: 24 1: 12

6333

5 1: 12 1: 12 13: 24

6334

6 1: 12 1: 12 1: 12

6335

7 13: 24 13: 24 13: 24

6336

8 1: 12 13: 24 1: 12

5395

6337

Setting up quadratic distribution...

5396

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

5397

PhiOnMesh: Number of (b)points on node 0 = 3456

5398

PhiOnMesh: nlist on node 0 = 65384

5399

5400

siesta: Eharris(eV) = -6832.123498

5401

5402

5403

siesta: Eharris(eV) = -6832.123498

5404

6338

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

6339

PhiOnMesh: Number of (b)points on node 0 = 1728

6340

PhiOnMesh: nlist on node 0 = 32443

6341

6342

siesta: Eharris(eV) = -6832.123496

6343

6344

6345

siesta: Eharris(eV) = -6832.123496

6346

6347

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

6348

Geom step, scf iteration, dmax: 56 1 0.862642

5405

6349

5406

6350

Using DM_out to compute the final energy and forces

6351

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5407

6352

5408

6353

siesta: Atomic forces (eV/Ang):

5409

6354

----------------------------------------

5410

Tot -0.000000 -0.000000 -0.000000

6355

Tot 0.000000 0.000000 0.000000

5411

6356

----------------------------------------

5412

6357

Max 0.017112

5413

6358

Res 0.008158 sqrt( Sum f_i^2 / 3N )

5415

6360

Max 0.017112 constrained

5416

6361

5417

6362

Stress-tensor-Voigt (kbar): -48.67 -48.67 -48.67 -2.68 -2.68 -2.68

5418

(Free)E + p*V (eV/cell) -6791.9609

6363

(Free)E + p*V (eV/cell) -6791.9608

5419

6364

Target enthalpy (eV/cell) -6830.8686

5420

6365

5421

6366

siesta: Stress tensor (static) (eV/Ang**3):

5423

6368

-0.001675 -0.030377 -0.001675

5424

6369

-0.001675 -0.001675 -0.030377

5425

6370

5426

siesta: Pressure (static): 48.66917693 kBar

6371

siesta: Pressure (static): 48.66918034 kBar

5427

6372

5428

6373

siesta: Stress tensor (total) (eV/Ang**3):

5429

6374

-0.030377 -0.001675 -0.001675

5430

6375

-0.001675 -0.030377 -0.001675

5431

6376

-0.001675 -0.001675 -0.030377

5432

6377

5433

siesta: Pressure (total): 48.67009268 kBar

6378

siesta: Pressure (total): 48.67009609 kBar

5434

6379

FIRE: istep, dt, firenpos, firealf, magv

5435

6380

FIRE: 56 4.9572 16 0.0904 0.0023

5436

6381

5450

6395

outcell: Cell volume (Ang**3) : 1280.8241

5451

6396

<dSpData1D:S at geom step 57

5452

6397

<sparsity:sparsity for geom step 57

5453

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

5454

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

6398

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

6399

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

5455

6400

refcount: 1>

5456

New_DM. Step: 57

6401

new_DM -- step: 57

5457

6402

Initializing Density Matrix...

5458

DM after filling with atomic data:

5459

<dSpData2D:(DM initialized from atoms)

6403

DM filled with atomic data:

6404

<dSpData2D:DM initialized from atoms

5460

6405

<sparsity:sparsity for geom step 57

5461

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

5462

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

6406

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

6407

<dData2D:DM n=5616 m=1, refcount: 1>

5463

6408

refcount: 1>

6409

6410

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5464

6411

New grid distribution: 1

5465

1 1: 24 1: 12 1: 12

5466

2 1: 24 1: 12 13: 24

5467

3 1: 24 13: 24 1: 12

5468

4 1: 24 13: 24 13: 24

6412

1 1: 24 1: 12 1: 6

6413

2 1: 24 1: 12 7: 12

6414

3 1: 24 1: 12 13: 18

6415

4 1: 24 1: 12 19: 24

6416

5 1: 24 13: 24 1: 6

6417

6 1: 24 13: 24 7: 12

6418

7 1: 24 13: 24 13: 18

6419

8 1: 24 13: 24 19: 24

5469

6420

5470

6421

InitMesh: MESH = 48 x 48 x 48 = 110592

5471

6422

InitMesh: (bp) = 24 x 24 x 24 = 13824

5472

6423

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

5473

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

6424

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

5474

6425

New grid distribution: 2

5475

1 1: 24 1: 12 1: 12

5476

2 1: 24 1: 12 13: 24

5477

3 1: 24 13: 24 1: 12

5478

4 1: 24 13: 24 13: 24

6426

1 1: 12 13: 24 13: 24

6427

2 13: 24 1: 12 1: 12

6428

3 13: 24 1: 12 13: 24

6429

4 13: 24 13: 24 1: 12

6430

5 1: 12 1: 12 13: 24

6431

6 1: 12 1: 12 1: 12

6432

7 13: 24 13: 24 13: 24

6433

8 1: 12 13: 24 1: 12

5479

6434

New grid distribution: 3

5480

1 1: 24 1: 12 1: 12

5481

2 1: 24 1: 12 13: 24

5482

3 1: 24 13: 24 1: 12

5483

4 1: 24 13: 24 13: 24

6435

1 1: 12 13: 24 13: 24

6436

2 13: 24 1: 12 1: 12

6437

3 13: 24 1: 12 13: 24

6438

4 13: 24 13: 24 1: 12

6439

5 1: 12 1: 12 13: 24

6440

6 1: 12 1: 12 1: 12

6441

7 13: 24 13: 24 13: 24

6442

8 1: 12 13: 24 1: 12

5484

6443

Setting up quadratic distribution...

5485

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

5486

PhiOnMesh: Number of (b)points on node 0 = 3456

5487

PhiOnMesh: nlist on node 0 = 65304

5488

5489

siesta: Eharris(eV) = -6832.123690

5490

5491

5492

siesta: Eharris(eV) = -6832.123690

5493

6444

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

6445

PhiOnMesh: Number of (b)points on node 0 = 1728

6446

PhiOnMesh: nlist on node 0 = 32443

6447

6448

siesta: Eharris(eV) = -6832.123689

6449

6450

6451

siesta: Eharris(eV) = -6832.123689

6452

6453

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

6454

Geom step, scf iteration, dmax: 57 1 0.863072

5494

6455

5495

6456

Using DM_out to compute the final energy and forces

6457

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5496

6458

5497

6459

siesta: Atomic forces (eV/Ang):

5498

6460

----------------------------------------

5499

Tot -0.000000 0.000000 -0.000000

6461

Tot 0.000000 0.000000 0.000000

5500

6462

----------------------------------------

5501

6463

Max 0.031394

5502

6464

Res 0.011772 sqrt( Sum f_i^2 / 3N )

5512

6474

-0.002010 -0.030795 -0.002010

5513

6475

-0.002010 -0.002010 -0.030795

5514

6476

5515

siesta: Pressure (static): 49.34034753 kBar

6477

siesta: Pressure (static): 49.34034538 kBar

5516

6478

5517

6479

siesta: Stress tensor (total) (eV/Ang**3):

5518

6480

-0.030796 -0.002010 -0.002010

5519

6481

-0.002010 -0.030796 -0.002010

5520

6482

-0.002010 -0.002010 -0.030796

5521

6483

5522

siesta: Pressure (total): 49.34150615 kBar

6484

siesta: Pressure (total): 49.34150400 kBar

5523

6485

FIRE: istep, dt, firenpos, firealf, magv

5524

6486

FIRE: 57 5.4529 17 0.0895 0.0024

5525

6487

5539

6501

outcell: Cell volume (Ang**3) : 1280.8241

5540

6502

<dSpData1D:S at geom step 58

5541

6503

<sparsity:sparsity for geom step 58

5542

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

5543

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

6504

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

6505

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

5544

6506

refcount: 1>

5545

New_DM. Step: 58

6507

new_DM -- step: 58

5546

6508

Initializing Density Matrix...

5547

DM after filling with atomic data:

5548

<dSpData2D:(DM initialized from atoms)

6509

DM filled with atomic data:

6510

<dSpData2D:DM initialized from atoms

5549

6511

<sparsity:sparsity for geom step 58

5550

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

5551

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

6512

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

6513

<dData2D:DM n=5616 m=1, refcount: 1>

5552

6514

refcount: 1>

6515

6516

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5553

6517

New grid distribution: 1

5554

1 1: 24 1: 12 1: 12

5555

2 1: 24 1: 12 13: 24

5556

3 1: 24 13: 24 1: 12

5557

4 1: 24 13: 24 13: 24

6518

1 1: 24 1: 12 1: 6

6519

2 1: 24 1: 12 7: 12

6520

3 1: 24 1: 12 13: 18

6521

4 1: 24 1: 12 19: 24

6522

5 1: 24 13: 24 1: 6

6523

6 1: 24 13: 24 7: 12

6524

7 1: 24 13: 24 13: 18

6525

8 1: 24 13: 24 19: 24

5558

6526

5559

6527

InitMesh: MESH = 48 x 48 x 48 = 110592

5560

6528

InitMesh: (bp) = 24 x 24 x 24 = 13824

5561

6529

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

5562

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

6530

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

5563

6531

New grid distribution: 2

5564

1 1: 24 1: 12 1: 12

5565

2 1: 24 1: 12 13: 24

5566

3 1: 24 13: 24 1: 12

5567

4 1: 24 13: 24 13: 24

6532

1 1: 12 13: 24 13: 24

6533

2 13: 24 1: 12 1: 12

6534

3 13: 24 1: 12 13: 24

6535

4 13: 24 13: 24 1: 12

6536

5 1: 12 1: 12 13: 24

6537

6 1: 12 1: 12 1: 12

6538

7 13: 24 13: 24 13: 24

6539

8 1: 12 13: 24 1: 12

5568

6540

New grid distribution: 3

5569

1 1: 24 1: 12 1: 12

5570

2 1: 24 1: 12 13: 24

5571

3 1: 24 13: 24 1: 12

5572

4 1: 24 13: 24 13: 24

6541

1 1: 12 13: 24 13: 24

6542

2 13: 24 1: 12 1: 12

6543

3 13: 24 1: 12 13: 24

6544

4 13: 24 13: 24 1: 12

6545

5 1: 12 1: 12 13: 24

6546

6 1: 12 1: 12 1: 12

6547

7 13: 24 13: 24 13: 24

6548

8 1: 12 13: 24 1: 12

5573

6549

Setting up quadratic distribution...

5574

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

5575

PhiOnMesh: Number of (b)points on node 0 = 3456

5576

PhiOnMesh: nlist on node 0 = 65296

5577

5578

siesta: Eharris(eV) = -6832.123920

5579

5580

5581

siesta: Eharris(eV) = -6832.123920

5582

6550

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

6551

PhiOnMesh: Number of (b)points on node 0 = 1728

6552

PhiOnMesh: nlist on node 0 = 32419

6553

6554

siesta: Eharris(eV) = -6832.123921

6555

6556

6557

siesta: Eharris(eV) = -6832.123921

6558

6559

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

6560

Geom step, scf iteration, dmax: 58 1 0.863403

5583

6561

5584

6562

Using DM_out to compute the final energy and forces

6563

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5585

6564

5586

6565

siesta: Atomic forces (eV/Ang):

5587

6566

----------------------------------------

5588

Tot -0.000000 0.000000 0.000000

6567

Tot 0.000000 -0.000000 -0.000000

5589

6568

----------------------------------------

5590

6569

Max 0.042014

5591

6570

Res 0.013859 sqrt( Sum f_i^2 / 3N )

5601

6580

-0.002073 -0.030757 -0.002073

5602

6581

-0.002073 -0.002073 -0.030757

5603

6582

5604

siesta: Pressure (static): 49.27907109 kBar

6583

siesta: Pressure (static): 49.27907397 kBar

5605

6584

5606

6585

siesta: Stress tensor (total) (eV/Ang**3):

5607

6586

-0.030758 -0.002073 -0.002073

5608

6587

-0.002073 -0.030758 -0.002073

5609

6588

-0.002073 -0.002073 -0.030758

5610

6589

5611

siesta: Pressure (total): 49.28020318 kBar

6590

siesta: Pressure (total): 49.28020606 kBar

5612

6591

FIRE: istep, dt, firenpos, firealf, magv

5613

6592

FIRE: 58 5.9982 18 0.0886 0.0024

5614

6593

5628

6607

outcell: Cell volume (Ang**3) : 1280.8241

5629

6608

<dSpData1D:S at geom step 59

5630

6609

<sparsity:sparsity for geom step 59

5631

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

5632

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

6610

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

6611

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

5633

6612

refcount: 1>

5634

New_DM. Step: 59

6613

new_DM -- step: 59

5635

6614

Initializing Density Matrix...

5636

DM after filling with atomic data:

5637

<dSpData2D:(DM initialized from atoms)

6615

DM filled with atomic data:

6616

<dSpData2D:DM initialized from atoms

5638

6617

<sparsity:sparsity for geom step 59

5639

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

5640

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

6618

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

6619

<dData2D:DM n=5616 m=1, refcount: 1>

5641

6620

refcount: 1>

6621

6622

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5642

6623

New grid distribution: 1

5643

1 1: 24 1: 12 1: 12

5644

2 1: 24 1: 12 13: 24

5645

3 1: 24 13: 24 1: 12

5646

4 1: 24 13: 24 13: 24

6624

1 1: 24 1: 12 1: 6

6625

2 1: 24 1: 12 7: 12

6626

3 1: 24 1: 12 13: 18

6627

4 1: 24 1: 12 19: 24

6628

5 1: 24 13: 24 1: 6

6629

6 1: 24 13: 24 7: 12

6630

7 1: 24 13: 24 13: 18

6631

8 1: 24 13: 24 19: 24

5647

6632

5648

6633

InitMesh: MESH = 48 x 48 x 48 = 110592

5649

6634

InitMesh: (bp) = 24 x 24 x 24 = 13824

5650

6635

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

5651

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

6636

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

5652

6637

New grid distribution: 2

5653

1 1: 24 1: 12 1: 12

5654

2 1: 24 1: 12 13: 24

5655

3 1: 24 13: 24 1: 12

5656

4 1: 24 13: 24 13: 24

6638

1 1: 12 13: 24 13: 24

6639

2 13: 24 1: 12 1: 12

6640

3 13: 24 1: 12 13: 24

6641

4 13: 24 13: 24 1: 12

6642

5 1: 12 1: 12 13: 24

6643

6 1: 12 1: 12 1: 12

6644

7 13: 24 13: 24 13: 24

6645

8 1: 12 13: 24 1: 12

5657

6646

New grid distribution: 3

5658

1 1: 24 1: 12 1: 12

5659

2 1: 24 1: 12 13: 24

5660

3 1: 24 13: 24 1: 12

5661

4 1: 24 13: 24 13: 24

6647

1 1: 12 13: 24 13: 24

6648

2 13: 24 1: 12 1: 12

6649

3 13: 24 1: 12 13: 24

6650

4 13: 24 13: 24 1: 12

6651

5 1: 12 1: 12 13: 24

6652

6 1: 12 1: 12 1: 12

6653

7 13: 24 13: 24 13: 24

6654

8 1: 12 13: 24 1: 12

5662

6655

Setting up quadratic distribution...

5663

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

5664

PhiOnMesh: Number of (b)points on node 0 = 3456

5665

PhiOnMesh: nlist on node 0 = 65260

5666

5667

siesta: Eharris(eV) = -6832.124303

5668

5669

5670

siesta: Eharris(eV) = -6832.124303

5671

6656

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

6657

PhiOnMesh: Number of (b)points on node 0 = 1728

6658

PhiOnMesh: nlist on node 0 = 32427

6659

6660

siesta: Eharris(eV) = -6832.124301

6661

6662

6663

siesta: Eharris(eV) = -6832.124301

6664

6665

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

6666

Geom step, scf iteration, dmax: 59 1 0.863467

5672

6667

5673

6668

Using DM_out to compute the final energy and forces

6669

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5674

6670

5675

6671

siesta: Atomic forces (eV/Ang):

5676

6672

----------------------------------------

5677

Tot -0.000000 -0.000000 -0.000000

6673

Tot 0.000000 -0.000000 0.000000

5678

6674

----------------------------------------

5679

6675

Max 0.011894

5680

6676

Res 0.005340 sqrt( Sum f_i^2 / 3N )

5690

6686

-0.001735 -0.030693 -0.001735

5691

6687

-0.001735 -0.001735 -0.030693

5692

6688

5693

siesta: Pressure (static): 49.17686298 kBar

6689

siesta: Pressure (static): 49.17686194 kBar

5694

6690

5695

6691

siesta: Stress tensor (total) (eV/Ang**3):

5696

6692

-0.030694 -0.001735 -0.001735

5697

6693

-0.001735 -0.030694 -0.001735

5698

6694

-0.001735 -0.001735 -0.030694

5699

6695

5700

siesta: Pressure (total): 49.17807755 kBar

6696

siesta: Pressure (total): 49.17807651 kBar

5701

6697

FIRE: istep, dt, firenpos, firealf, magv

5702

6698

FIRE: 59 6.5981 19 0.0878 0.0025

5703

6699

5717

6713

outcell: Cell volume (Ang**3) : 1280.8241

5718

6714

<dSpData1D:S at geom step 60

5719

6715

<sparsity:sparsity for geom step 60

5720

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

5721

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

6716

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

6717

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

5722

6718

refcount: 1>

5723

New_DM. Step: 60

6719

new_DM -- step: 60

5724

6720

Initializing Density Matrix...

5725

DM after filling with atomic data:

5726

<dSpData2D:(DM initialized from atoms)

6721

DM filled with atomic data:

6722

<dSpData2D:DM initialized from atoms

5727

6723

<sparsity:sparsity for geom step 60

5728

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

5729

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

6724

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

6725

<dData2D:DM n=5616 m=1, refcount: 1>

5730

6726

refcount: 1>

6727

6728

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5731

6729

New grid distribution: 1

5732

1 1: 24 1: 12 1: 12

5733

2 1: 24 1: 12 13: 24

5734

3 1: 24 13: 24 1: 12

5735

4 1: 24 13: 24 13: 24

6730

1 1: 24 1: 12 1: 6

6731

2 1: 24 1: 12 7: 12

6732

3 1: 24 1: 12 13: 18

6733

4 1: 24 1: 12 19: 24

6734

5 1: 24 13: 24 1: 6

6735

6 1: 24 13: 24 7: 12

6736

7 1: 24 13: 24 13: 18

6737

8 1: 24 13: 24 19: 24

5736

6738

5737

6739

InitMesh: MESH = 48 x 48 x 48 = 110592

5738

6740

InitMesh: (bp) = 24 x 24 x 24 = 13824

5739

6741

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

5740

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

6742

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

5741

6743

New grid distribution: 2

5742

1 1: 24 1: 12 1: 12

5743

2 1: 24 1: 12 13: 24

5744

3 1: 24 13: 24 1: 12

5745

4 1: 24 13: 24 13: 24

6744

1 1: 12 13: 24 13: 24

6745

2 13: 24 1: 12 1: 12

6746

3 13: 24 1: 12 13: 24

6747

4 13: 24 13: 24 1: 12

6748

5 1: 12 1: 12 13: 24

6749

6 1: 12 1: 12 1: 12

6750

7 13: 24 13: 24 13: 24

6751

8 1: 12 13: 24 1: 12

5746

6752

New grid distribution: 3

5747

1 1: 24 1: 12 1: 12

5748

2 1: 24 1: 12 13: 24

5749

3 1: 24 13: 24 1: 12

5750

4 1: 24 13: 24 13: 24

6753

1 1: 12 13: 24 13: 24

6754

2 13: 24 1: 12 1: 12

6755

3 13: 24 1: 12 13: 24

6756

4 13: 24 13: 24 1: 12

6757

5 1: 12 1: 12 13: 24

6758

6 1: 12 1: 12 1: 12

6759

7 13: 24 13: 24 13: 24

6760

8 1: 12 13: 24 1: 12

5751

6761

Setting up quadratic distribution...

5752

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

5753

PhiOnMesh: Number of (b)points on node 0 = 3456

5754

PhiOnMesh: nlist on node 0 = 65220

5755

5756

siesta: Eharris(eV) = -6832.124490

5757

5758

5759

siesta: Eharris(eV) = -6832.124490

5760

6762

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

6763

PhiOnMesh: Number of (b)points on node 0 = 1728

6764

PhiOnMesh: nlist on node 0 = 32419

6765

6766

siesta: Eharris(eV) = -6832.124490

6767

6768

6769

siesta: Eharris(eV) = -6832.124490

6770

6771

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

6772

Geom step, scf iteration, dmax: 60 1 0.863463

5761

6773

5762

6774

Using DM_out to compute the final energy and forces

6775

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5763

6776

5764

6777

siesta: Atomic forces (eV/Ang):

5765

6778

----------------------------------------

5766

Tot -0.000000 0.000000 -0.000000

6779

Tot -0.000000 -0.000000 -0.000000

5767

6780

----------------------------------------

5768

Max 0.014834

6781

Max 0.014835

5769

6782

Res 0.006528 sqrt( Sum f_i^2 / 3N )

5770

6783

----------------------------------------

5771

Max 0.014834 constrained

6784

Max 0.014835 constrained

5772

6785

5773

6786

Stress-tensor-Voigt (kbar): -49.22 -49.22 -49.22 -2.69 -2.69 -2.69

5774

6787

(Free)E + p*V (eV/cell) -6791.5202

5779

6792

-0.001676 -0.030722 -0.001676

5780

6793

-0.001676 -0.001676 -0.030722

5781

6794

5782

siesta: Pressure (static): 49.22280758 kBar

6795

siesta: Pressure (static): 49.22280717 kBar

5783

6796

5784

6797

siesta: Stress tensor (total) (eV/Ang**3):

5785

6798

-0.030723 -0.001676 -0.001676

5786

6799

-0.001676 -0.030723 -0.001676

5787

6800

-0.001676 -0.001676 -0.030723

5788

6801

5789

siesta: Pressure (total): 49.22418472 kBar

6802

siesta: Pressure (total): 49.22418432 kBar

5790

6803

FIRE: istep, dt, firenpos, firealf, magv

5791

6804

FIRE: 60 7.2579 20 0.0869 0.0025

5792

6805

5806

6819

outcell: Cell volume (Ang**3) : 1280.8241

5807

6820

<dSpData1D:S at geom step 61

5808

6821

<sparsity:sparsity for geom step 61

5809

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

5810

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

6822

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

6823

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

5811

6824

refcount: 1>

5812

New_DM. Step: 61

6825

new_DM -- step: 61

5813

6826

Initializing Density Matrix...

5814

DM after filling with atomic data:

5815

<dSpData2D:(DM initialized from atoms)

6827

DM filled with atomic data:

6828

<dSpData2D:DM initialized from atoms

5816

6829

<sparsity:sparsity for geom step 61

5817

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

5818

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

6830

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

6831

<dData2D:DM n=5616 m=1, refcount: 1>

5819

6832

refcount: 1>

6833

6834

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5820

6835

New grid distribution: 1

5821

1 1: 24 1: 12 1: 12

5822

2 1: 24 1: 12 13: 24

5823

3 1: 24 13: 24 1: 12

5824

4 1: 24 13: 24 13: 24

6836

1 1: 24 1: 12 1: 6

6837

2 1: 24 1: 12 7: 12

6838

3 1: 24 1: 12 13: 18

6839

4 1: 24 1: 12 19: 24

6840

5 1: 24 13: 24 1: 6

6841

6 1: 24 13: 24 7: 12

6842

7 1: 24 13: 24 13: 18

6843

8 1: 24 13: 24 19: 24

5825

6844

5826

6845

InitMesh: MESH = 48 x 48 x 48 = 110592

5827

6846

InitMesh: (bp) = 24 x 24 x 24 = 13824

5828

6847

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

5829

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

6848

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

5830

6849

New grid distribution: 2

5831

1 1: 24 1: 12 1: 12

5832

2 1: 24 1: 12 13: 24

5833

3 1: 24 13: 24 1: 12

5834

4 1: 24 13: 24 13: 24

6850

1 1: 12 13: 24 13: 24

6851

2 13: 24 1: 12 1: 12

6852

3 13: 24 1: 12 13: 24

6853

4 13: 24 13: 24 1: 12

6854

5 1: 12 1: 12 13: 24

6855

6 1: 12 1: 12 1: 12

6856

7 13: 24 13: 24 13: 24

6857

8 1: 12 13: 24 1: 12

5835

6858

New grid distribution: 3

5836

1 1: 24 1: 12 1: 12

5837

2 1: 24 1: 12 13: 24

5838

3 1: 24 13: 24 1: 12

5839

4 1: 24 13: 24 13: 24

6859

1 1: 12 13: 24 13: 24

6860

2 13: 24 1: 12 1: 12

6861

3 13: 24 1: 12 13: 24

6862

4 13: 24 13: 24 1: 12

6863

5 1: 12 1: 12 13: 24

6864

6 1: 12 1: 12 1: 12

6865

7 13: 24 13: 24 13: 24

6866

8 1: 12 13: 24 1: 12

5840

6867

Setting up quadratic distribution...

5841

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

5842

PhiOnMesh: Number of (b)points on node 0 = 3456

5843

PhiOnMesh: nlist on node 0 = 65252

5844

5845

siesta: Eharris(eV) = -6832.124450

5846

5847

5848

siesta: Eharris(eV) = -6832.124450

5849

6868

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

6869

PhiOnMesh: Number of (b)points on node 0 = 1728

6870

PhiOnMesh: nlist on node 0 = 32411

6871

6872

siesta: Eharris(eV) = -6832.124450

6873

6874

6875

siesta: Eharris(eV) = -6832.124450

6876

6877

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

6878

Geom step, scf iteration, dmax: 61 1 0.863463

5850

6879

5851

6880

Using DM_out to compute the final energy and forces

6881

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5852

6882

5853

6883

siesta: Atomic forces (eV/Ang):

5854

6884

----------------------------------------

5855

Tot -0.000000 -0.000000 -0.000000

6885

Tot 0.000000 0.000000 0.000000

5856

6886

----------------------------------------

5857

6887

Max 0.026149

5858

6888

Res 0.009744 sqrt( Sum f_i^2 / 3N )

5868

6898

-0.001922 -0.031171 -0.001922

5869

6899

-0.001922 -0.001922 -0.031171

5870

6900

5871

siesta: Pressure (static): 49.94142005 kBar

6901

siesta: Pressure (static): 49.94141991 kBar

5872

6902

5873

6903

siesta: Stress tensor (total) (eV/Ang**3):

5874

6904

-0.031171 -0.001922 -0.001922

5875

6905

-0.001922 -0.031171 -0.001922

5876

6906

-0.001922 -0.001922 -0.031171

5877

6907

5878

siesta: Pressure (total): 49.94278638 kBar

6908

siesta: Pressure (total): 49.94278623 kBar

5879

6909

FIRE: istep, dt, firenpos, firealf, magv

5880

6910

FIRE: 61 3.6289 0 0.1000 0.0000

5881

6911

5895

6925

outcell: Cell volume (Ang**3) : 1280.8241

5896

6926

<dSpData1D:S at geom step 62

5897

6927

<sparsity:sparsity for geom step 62

5898

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

5899

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

6928

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

6929

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

5900

6930

refcount: 1>

5901

New_DM. Step: 62

6931

new_DM -- step: 62

5902

6932

Initializing Density Matrix...

5903

DM after filling with atomic data:

5904

<dSpData2D:(DM initialized from atoms)

6933

DM filled with atomic data:

6934

<dSpData2D:DM initialized from atoms

5905

6935

<sparsity:sparsity for geom step 62

5906

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

5907

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

6936

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

6937

<dData2D:DM n=5616 m=1, refcount: 1>

5908

6938

refcount: 1>

6939

6940

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5909

6941

New grid distribution: 1

5910

1 1: 24 1: 12 1: 12

5911

2 1: 24 1: 12 13: 24

5912

3 1: 24 13: 24 1: 12

5913

4 1: 24 13: 24 13: 24

6942

1 1: 24 1: 12 1: 6

6943

2 1: 24 1: 12 7: 12

6944

3 1: 24 1: 12 13: 18

6945

4 1: 24 1: 12 19: 24

6946

5 1: 24 13: 24 1: 6

6947

6 1: 24 13: 24 7: 12

6948

7 1: 24 13: 24 13: 18

6949

8 1: 24 13: 24 19: 24

5914

6950

5915

6951

InitMesh: MESH = 48 x 48 x 48 = 110592

5916

6952

InitMesh: (bp) = 24 x 24 x 24 = 13824

5917

6953

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

5918

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

6954

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

5919

6955

New grid distribution: 2

5920

1 1: 24 1: 12 1: 12

5921

2 1: 24 1: 12 13: 24

5922

3 1: 24 13: 24 1: 12

5923

4 1: 24 13: 24 13: 24

6956

1 1: 12 13: 24 13: 24

6957

2 13: 24 1: 12 1: 12

6958

3 13: 24 1: 12 13: 24

6959

4 13: 24 13: 24 1: 12

6960

5 1: 12 1: 12 13: 24

6961

6 1: 12 1: 12 1: 12

6962

7 13: 24 13: 24 13: 24

6963

8 1: 12 13: 24 1: 12

5924

6964

New grid distribution: 3

5925

1 1: 24 1: 12 1: 12

5926

2 1: 24 1: 12 13: 24

5927

3 1: 24 13: 24 1: 12

5928

4 1: 24 13: 24 13: 24

6965

1 1: 12 13: 24 13: 24

6966

2 13: 24 1: 12 1: 12

6967

3 13: 24 1: 12 13: 24

6968

4 13: 24 13: 24 1: 12

6969

5 1: 12 1: 12 13: 24

6970

6 1: 12 1: 12 1: 12

6971

7 13: 24 13: 24 13: 24

6972

8 1: 12 13: 24 1: 12

5929

6973

Setting up quadratic distribution...

5930

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

5931

PhiOnMesh: Number of (b)points on node 0 = 3456

5932

PhiOnMesh: nlist on node 0 = 65252

5933

5934

siesta: Eharris(eV) = -6832.124645

5935

5936

5937

siesta: Eharris(eV) = -6832.124645

5938

6974

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

6975

PhiOnMesh: Number of (b)points on node 0 = 1728

6976

PhiOnMesh: nlist on node 0 = 32411

6977

6978

siesta: Eharris(eV) = -6832.124645

6979

6980

6981

siesta: Eharris(eV) = -6832.124645

6982

6983

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

6984

Geom step, scf iteration, dmax: 62 1 0.863519

5939

6985

5940

6986

Using DM_out to compute the final energy and forces

6987

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5941

6988

5942

6989

siesta: Atomic forces (eV/Ang):

5943

6990

----------------------------------------

5944

Tot -0.000000 0.000000 -0.000000

6991

Tot -0.000000 -0.000000 -0.000000

5945

6992

----------------------------------------

5946

6993

Max 0.020105

5947

6994

Res 0.006997 sqrt( Sum f_i^2 / 3N )

5957

7004

-0.001945 -0.031093 -0.001945

5958

7005

-0.001945 -0.001945 -0.031093

5959

7006

5960

siesta: Pressure (static): 49.81642638 kBar

7007

siesta: Pressure (static): 49.81642684 kBar

5961

7008

5962

7009

siesta: Stress tensor (total) (eV/Ang**3):

5963

7010

-0.031093 -0.001945 -0.001945

5964

7011

-0.001945 -0.031093 -0.001945

5965

7012

-0.001945 -0.001945 -0.031093

5966

7013

5967

siesta: Pressure (total): 49.81642638 kBar

7014

siesta: Pressure (total): 49.81642684 kBar

5968

7015

FIRE: istep, dt, firenpos, firealf, magv

5969

7016

FIRE: 62 3.6289 1 0.1000 0.0004

5970

7017

5984

7031

outcell: Cell volume (Ang**3) : 1280.8241

5985

7032

<dSpData1D:S at geom step 63

5986

7033

<sparsity:sparsity for geom step 63

5987

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 7>

5988

<dData1D:(new from dSpData1D) n=8432, refcount: 1>

7034

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 7>

7035

<dData1D:(new from dSpData1D) n=5616, refcount: 1>

5989

7036

refcount: 1>

5990

New_DM. Step: 63

7037

new_DM -- step: 63

5991

7038

Initializing Density Matrix...

5992

DM after filling with atomic data:

5993

<dSpData2D:(DM initialized from atoms)

7039

DM filled with atomic data:

7040

<dSpData2D:DM initialized from atoms

5994

7041

<sparsity:sparsity for geom step 63

5995

nrows_g=257 nrows=72 sparsity=.1277 nnzs=8432, refcount: 8>

5996

<dData2D:(DMatomic) n=8432 m=1, refcount: 1>

7042

nrows_g=257 nrows=48 sparsity=.0850 nnzs=5616, refcount: 8>

7043

<dData2D:DM n=5616 m=1, refcount: 1>

5997

7044

refcount: 1>

7045

7046

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

5998

7047

New grid distribution: 1

5999

1 1: 24 1: 12 1: 12

6000

2 1: 24 1: 12 13: 24

6001

3 1: 24 13: 24 1: 12

6002

4 1: 24 13: 24 13: 24

7048

1 1: 24 1: 12 1: 6

7049

2 1: 24 1: 12 7: 12

7050

3 1: 24 1: 12 13: 18

7051

4 1: 24 1: 12 19: 24

7052

5 1: 24 13: 24 1: 6

7053

6 1: 24 13: 24 7: 12

7054

7 1: 24 13: 24 13: 18

7055

8 1: 24 13: 24 19: 24

6003

7056

6004

7057

InitMesh: MESH = 48 x 48 x 48 = 110592

6005

7058

InitMesh: (bp) = 24 x 24 x 24 = 13824

6006

7059

InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry

6007

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

7060

ExtMesh (bp) on 0 = 48 x 36 x 30 = 51840

6008

7061

New grid distribution: 2

6009

1 1: 24 1: 12 1: 12

6010

2 1: 24 1: 12 13: 24

6011

3 1: 24 13: 24 1: 12

6012

4 1: 24 13: 24 13: 24

7062

1 1: 12 13: 24 13: 24

7063

2 13: 24 1: 12 1: 12

7064

3 13: 24 1: 12 13: 24

7065

4 13: 24 13: 24 1: 12

7066

5 1: 12 1: 12 13: 24

7067

6 1: 12 1: 12 1: 12

7068

7 13: 24 13: 24 13: 24

7069

8 1: 12 13: 24 1: 12

6013

7070

New grid distribution: 3

6014

1 1: 24 1: 12 1: 12

6015

2 1: 24 1: 12 13: 24

6016

3 1: 24 13: 24 1: 12

6017

4 1: 24 13: 24 13: 24

7071

1 1: 12 13: 24 13: 24

7072

2 13: 24 1: 12 1: 12

7073

3 13: 24 1: 12 13: 24

7074

4 13: 24 13: 24 1: 12

7075

5 1: 12 1: 12 13: 24

7076

6 1: 12 1: 12 1: 12

7077

7 13: 24 13: 24 13: 24

7078

8 1: 12 13: 24 1: 12

6018

7079

Setting up quadratic distribution...

6019

ExtMesh (bp) on 0 = 48 x 36 x 36 = 62208

6020

PhiOnMesh: Number of (b)points on node 0 = 3456

6021

PhiOnMesh: nlist on node 0 = 65252

6022

6023

siesta: Eharris(eV) = -6832.124735

6024

6025

6026

siesta: Eharris(eV) = -6832.124735

6027

7080

ExtMesh (bp) on 0 = 36 x 36 x 36 = 46656

7081

PhiOnMesh: Number of (b)points on node 0 = 1728

7082

PhiOnMesh: nlist on node 0 = 32411

7083

7084

siesta: Eharris(eV) = -6832.124735

7085

7086

7087

siesta: Eharris(eV) = -6832.124735

7088

7089

SCF_NOT_CONV: SCF did not converge in maximum number of steps.

7090

Geom step, scf iteration, dmax: 63 1 0.863540

6028

7091

6029

7092

Using DM_out to compute the final energy and forces

7093

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 34 24

6030

7094

6031

7095

siesta: Atomic forces (eV/Ang):

6032

7096

----------------------------------------

6033

Tot -0.000000 -0.000000 -0.000000

7097

Tot 0.000000 -0.000000 0.000000

6034

7098

----------------------------------------

6035

7099

Max 0.009790

6036

7100

Res 0.004009 sqrt( Sum f_i^2 / 3N )

6046

7110

-0.001872 -0.031018 -0.001872

6047

7111

-0.001872 -0.001872 -0.031018

6048

7112

6049

siesta: Pressure (static): 49.69761349 kBar

7113

siesta: Pressure (static): 49.69761431 kBar

6050

7114

6051

7115

siesta: Stress tensor (total) (eV/Ang**3):

6052

7116

-0.031018 -0.001872 -0.001872

6053

7117

-0.001872 -0.031018 -0.001872

6054

7118

-0.001872 -0.001872 -0.031018

6055

7119

6056

siesta: Pressure (total): 49.69764780 kBar

7120

siesta: Pressure (total): 49.69764862 kBar

6057

7121

6058

7122

outcoor: Relaxed atomic coordinates (scaled):

6059

7123

-0.00000485 -0.00000485 -0.00000485 1 1 Si

6064

7128

0.74911820 0.24914622 0.74911820 1 6 Si

6065

7129

0.49947078 0.49947078 -0.00174822 1 7 Si

6066

7130

0.74911820 0.74911820 0.24914622 1 8 Si

6067

0.99965940 0.00169872 0.00169872 1 9 Si

6068

1.25034060 0.24830128 0.24830128 1 10 Si

7131

0.99965940 0.00169873 0.00169873 1 9 Si

7132

1.25034060 0.24830127 0.24830127 1 10 Si

6069

7133

0.99847216 0.49523600 0.49523600 1 11 Si

6070

7134

1.25256849 0.73904643 0.73904643 1 12 Si

6071

7135

1.49897585 0.00003695 0.50070940 1 13 Si

6072

7136

1.74929060 0.24996305 0.75102415 1 14 Si

6073

7137

1.49897585 0.50070940 0.00003695 1 15 Si

6074

7138

1.74929060 0.75102415 0.24996305 1 16 Si

6075

0.00169872 0.99965940 0.00169872 1 17 Si

6076

0.24830128 1.25034060 0.24830128 1 18 Si

7139

0.00169873 0.99965940 0.00169872 1 17 Si

7140

0.24830127 1.25034060 0.24830127 1 18 Si

6077

7141

0.00003695 1.49897585 0.50070940 1 19 Si

6078

7142

0.24996305 1.74929060 0.75102415 1 20 Si

6079

7143

0.49523600 0.99847216 0.49523600 1 21 Si

6080

7144

0.73904643 1.25256849 0.73904643 1 22 Si

6081

7145

0.50070940 1.49897585 0.00003695 1 23 Si

6082

7146

0.75102415 1.74929060 0.24996305 1 24 Si

6083

0.00169872 0.00169872 0.99965940 1 25 Si

6084

0.24830128 0.24830128 1.25034060 1 26 Si

7147

0.00169873 0.00169873 0.99965940 1 25 Si

7148

0.24830127 0.24830127 1.25034060 1 26 Si

6085

7149

0.00003695 0.50070940 1.49897585 1 27 Si

6086

7150

0.24996305 0.75102415 1.74929060 1 28 Si

6087

7151

0.50070940 0.00003695 1.49897585 1 29 Si

6090

7154

0.73904643 0.73904643 1.25256849 1 32 Si

6091

7155

0.99984001 0.99984001 0.00085257 1 33 Si

6092

7156

1.25015999 1.25015999 0.24914743 1 34 Si

6093

1.00146700 1.49930500 0.49957947 1 35 Si

7157

1.00146700 1.49930501 0.49957947 1 35 Si

6094

7158

1.24853300 1.75042053 0.75069500 1 36 Si

6095

1.49930500 1.00146700 0.49957947 1 37 Si

7159

1.49930501 1.00146700 0.49957947 1 37 Si

6096

7160

1.75042053 1.24853300 0.75069500 1 38 Si

6097

7161

1.50088180 1.50088180 0.00085378 1 39 Si

6098

7162

1.75052922 1.75052922 0.25174822 1 40 Si

6099

7163

0.99984001 0.00085257 0.99984001 1 41 Si

6100

7164

1.25015999 0.24914743 1.25015999 1 42 Si

6101

1.00146700 0.49957947 1.49930500 1 43 Si

7165

1.00146700 0.49957947 1.49930501 1 43 Si

6102

7166

1.24853300 0.75069500 1.75042053 1 44 Si

6103

7167

1.50088180 0.00085378 1.50088180 1 45 Si

6104

7168

1.75052922 0.25174822 1.75052922 1 46 Si

6105

1.49930500 0.49957947 1.00146700 1 47 Si

7169

1.49930501 0.49957947 1.00146700 1 47 Si

6106

7170

1.75042053 0.75069500 1.24853300 1 48 Si

6107

7171

0.00085257 0.99984001 0.99984001 1 49 Si

6108

7172

0.24914743 1.25015999 1.25015999 1 50 Si

6109

7173

0.00085378 1.50088180 1.50088180 1 51 Si

6110

7174

0.25174822 1.75052922 1.75052922 1 52 Si

6111

0.49957947 1.00146700 1.49930500 1 53 Si

7175

0.49957947 1.00146700 1.49930501 1 53 Si

6112

7176

0.75069500 1.24853300 1.75042053 1 54 Si

6113

0.49957947 1.49930500 1.00146700 1 55 Si

7177

0.49957947 1.49930501 1.00146700 1 55 Si

6114

7178

0.75069500 1.75042053 1.24853300 1 56 Si

6115

7179

0.94954240 0.94954240 0.94954240 1 57 Si

6116

7180

1.30045760 1.30045760 1.30045760 1 58 Si

6123

7187

1.12500000 1.12500000 1.12500000 2 65 H

6124

7188

6125

7189

siesta: Program's energy decomposition (eV):

6126

siesta: Ebs = -1985.324035

7190

siesta: Ebs = -1985.324036

6127

7191

siesta: Eions = 12205.375272

6128

7192

siesta: Ena = 3580.587855

6129

7193

siesta: Ekin = 2732.770470

6133

7197

siesta: DEna = 197.450969

6134

7198

siesta: DUscf = 5.558051

6135

7199

siesta: DUext = 0.000000

6136

siesta: Exc = -2100.153128

7200

siesta: Exc = -2100.153129

6137

7201

siesta: eta*DQ = 0.000000

6138

7202

siesta: Emadel = 0.000000

6139

7203

siesta: Emeta = 0.000000

6140

7204

siesta: Emolmec = 0.000000

6141

7205

siesta: Ekinion = 0.000041

6142

siesta: Eharris = -6832.124693

6143

siesta: Etot = -6830.836612

7206

siesta: Eharris = -6832.124694

7207

siesta: Etot = -6830.836613

6144

7208

siesta: FreeEng = -6830.871270

6145

7209

6146

7210

siesta: Final energy (eV):

6147

siesta: Band Struct. = -1985.324035

7211

siesta: Band Struct. = -1985.324036

6148

7212

siesta: Kinetic = 2732.770470

6149

7213

siesta: Hartree = 493.162455

6150

7214

siesta: Eldau = 0.000000

6151

7215

siesta: Eso = 0.000000

6152

7216

siesta: Ext. field = 0.000000

6153

siesta: Exch.-corr. = -2100.153128

6154

siesta: Ion-electron = -3000.435872

6155

siesta: Ion-ion = -4956.180578

7217

siesta: Exch.-corr. = -2100.153129

7218

siesta: Ion-electron = -3000.435874

7219

siesta: Ion-ion = -4956.180577

6156

7220

siesta: Ekinion = 0.000041

6157

siesta: Total = -6830.836612

7221

siesta: Total = -6830.836613

6158

7222

siesta: Fermi = -1.286537

6159

7223

6160

7224

siesta: Stress tensor (static) (eV/Ang**3):

6168

7232

siesta: Solid Molecule Units

6169

7233

siesta: 0.00033783 0.00033874 Ry/Bohr**3

6170

7234

siesta: 0.03101848 0.03110228 eV/Ang**3

6171

siesta: 49.69761349 49.83188715 kBar

6172

(Free)E+ p_basis*V_orbitals = -6818.317331

6173

(Free)Eharris+ p_basis*V_orbitals = -6819.605412

6174

>> End of run: 18-AUG-2016 9:11:36

7235

siesta: 49.69761431 49.83188278 kBar

7236

(Free)E+ p_basis*V_orbitals = -6818.317332

7237

(Free)Eharris+ p_basis*V_orbitals = -6819.605413

7238

>> End of run: 2-JUL-2017 12:01:12

7239

Job completed