~nickpapior/siesta/tddft-work

Compiler flags: mpifort -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

PP flags : -DSIESTA__FLOOK -DSIESTA__METIS -DSIESTA__FFTW -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

Libraries : -lzmumps -lmumps_common -lpord -lparmetis -lmetis -L/opt/scalapack/204/gnu-6.3.0/lib -Wl,-rpath=/opt/scalapack/204/gnu-6.3.0/lib -lscalapack -L/opt/openblas/0.2.19/gnu-6.3.0/lib -Wl,-rpath=/opt/openblas/0.2.19/gnu-6.3.0/lib -lopenblas -L/home/nicpa/codes/flook/obj -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 -L/opt/fftw/3.3.6/gnu-6.3.0/lib -Wl,-rpath=/opt/fftw/3.3.6/gnu-6.3.0/lib -lfftw3

Siesta Version: siesta-4.1--731

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

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

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

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

PARALLEL version

NetCDF support

NetCDF-4 support

NetCDF-4 MPI-IO support

METIS ordering support

* Running on 2 nodes in parallel

>> Start of run: 28-MAR-2017 14:41:11

* Running on 8 nodes in parallel

>> Start of run: 4-JUL-2017 8:28:46

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

Species number: 1 Atomic number: 8 Label: O

402

Total number of electrons: 8.000000

403

Total ionic charge: 8.000000

404

405

* ProcessorY, Blocksize: 1 12

406

407

408

* Orbital distribution balance (max,min): 12 11

405

* ProcessorY, Blocksize: 2 3

406

407

408

* Orbital distribution balance (max,min): 3 2

409

410

Kpoints in: 1 . Kpoints trimmed: 1

411

434

outcell: Cell volume (Ang**3) : 235.3780

435

<dSpData1D:S at geom step 0

436

<sparsity:sparsity for geom step 0

437

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 7>

438

<dData1D:(new from dSpData1D) n=276, refcount: 1>

437

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>

438

<dData1D:(new from dSpData1D) n=69, refcount: 1>

439

refcount: 1>

440

new_DM -- step: 1

441

Initializing Density Matrix...

442

DM filled with atomic data:

443

<dSpData2D:DM initialized from atoms

444

<sparsity:sparsity for geom step 0

445

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 8>

446

<dData2D:DM n=276 m=1, refcount: 1>

445

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>

446

<dData2D:DM n=69 m=1, refcount: 1>

447

refcount: 1>

448

449

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23

450

New grid distribution: 1

451

1 1: 16 1: 15 1: 6

452

2 1: 16 1: 15 7: 12

451

1 1: 16 1: 8 1: 3

452

2 1: 16 1: 8 4: 6

453

3 1: 16 1: 8 7: 9

454

4 1: 16 1: 8 10: 12

455

5 1: 16 9: 15 1: 3

456

6 1: 16 9: 15 4: 6

457

7 1: 16 9: 15 7: 9

458

8 1: 16 9: 15 10: 12

453

459

454

460

InitMesh: MESH = 32 x 30 x 24 = 23040

455

461

InitMesh: (bp) = 16 x 15 x 12 = 2880

456

462

InitMesh: Mesh cutoff (required, used) = 50.000 50.384 Ry

457

ExtMesh (bp) on 0 = 40 x 43 x 30 = 51600

463

ExtMesh (bp) on 0 = 40 x 36 x 27 = 38880

458

464

New grid distribution: 2

459

1 5: 16 1: 15 1: 12

460

2 1: 4 1: 15 1: 12

465

1 5: 16 5: 15 1: 4

466

2 5: 16 1: 4 1: 4

467

3 5: 16 1: 4 5: 12

468

4 1: 4 1: 4 5: 12

469

5 1: 4 5: 15 1: 4

470

6 1: 4 1: 4 1: 4

471

7 5: 16 5: 15 5: 12

472

8 1: 4 5: 15 5: 12

461

473

New grid distribution: 3

462

1 8: 16 1: 15 1: 12

463

2 1: 7 1: 15 1: 12

474

1 1: 7 6: 15 1: 4

475

2 8: 16 1: 5 1: 5

476

3 1: 7 6: 15 5: 12

477

4 8: 16 1: 5 6: 12

478

5 8: 16 6: 15 1: 4

479

6 1: 7 1: 5 6: 12

480

7 8: 16 6: 15 5: 12

481

8 1: 7 1: 5 1: 5

464

482

Setting up quadratic distribution...

465

ExtMesh (bp) on 0 = 36 x 43 x 36 = 55728

466

PhiOnMesh: Number of (b)points on node 0 = 2160

467

PhiOnMesh: nlist on node 0 = 8334

468

rdiag-debug: Node=1, lwork= 840>= lworkq= 691, liwork= 179>= liworkq= 179

469

rdiag-debug: Node=0, lwork= 840>= lworkq= 737, liwork= 179>= liworkq= 179

483

ExtMesh (bp) on 0 = 36 x 39 x 28 = 39312

484

PhiOnMesh: Number of (b)points on node 0 = 528

485

PhiOnMesh: nlist on node 0 = 2325

470

486

471

487

stepf: Fermi-Dirac step function

472

488

473

489

siesta: Program's energy decomposition (eV):

474

siesta: Ebs = -86.527728

490

siesta: Ebs = -86.527724

475

491

siesta: Eions = 815.854478

476

492

siesta: Ena = 175.154321

477

siesta: Ekin = 370.751244

493

siesta: Ekin = 370.751247

478

494

siesta: Enl = -67.181676

479

495

siesta: Eso = 0.000000

480

496

siesta: Eldau = 0.000000

481

siesta: DEna = -13.606308

497

siesta: DEna = -13.606312

482

498

siesta: DUscf = 1.705533

483

499

siesta: DUext = 0.000000

484

500

siesta: Exc = -116.213094

487

503

siesta: Emeta = 0.000000

488

504

siesta: Emolmec = 0.000000

489

505

siesta: Ekinion = 0.000000

490

siesta: Eharris = -467.645205

491

siesta: Etot = -465.244457

492

siesta: FreeEng = -465.244457

506

siesta: Eharris = -467.645208

507

siesta: Etot = -465.244458

508

siesta: FreeEng = -465.244458

493

509

494

510

iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)

495

scf: 1 -467.645205 -465.244457 -465.244457 1.438728 -4.254018 6.304091

496

timer: Routine,Calls,Time,% = IterSCF 1 0.012 1.38

497

scf: 2 -466.124874 -465.763869 -465.763869 0.046622 -3.203898 2.536085

498

scf: 3 -465.849695 -465.836458 -465.836458 0.025064 -2.450205 0.346690

499

scf: 4 -465.841501 -465.839127 -465.839127 0.010781 -2.371205 0.255425

500

scf: 5 -465.841092 -465.840517 -465.840517 0.023618 -2.152275 0.044619

501

scf: 6 -465.840726 -465.840634 -465.840634 0.001580 -2.149639 0.027740

502

scf: 7 -465.840688 -465.840664 -465.840664 0.000885 -2.149922 0.014628

503

scf: 8 -465.840676 -465.840670 -465.840670 0.000436 -2.152067 0.010016

504

scf: 9 -465.840673 -465.840672 -465.840672 0.000473 -2.156137 0.003322

505

scf: 10 -465.840672 -465.840672 -465.840672 0.000044 -2.157562 0.001940

506

scf: 11 -465.840672 -465.840672 -465.840672 0.000014 -2.158567 0.001317

507

scf: 12 -465.840672 -465.840672 -465.840672 0.000015 -2.158751 0.000747

511

scf: 1 -467.645208 -465.244458 -465.244458 1.438730 -4.254018 6.304092

512

timer: Routine,Calls,Time,% = IterSCF 1 0.016 1.54

513

scf: 2 -466.124875 -465.763870 -465.763870 0.046622 -3.203898 2.536085

514

scf: 3 -465.849696 -465.836459 -465.836459 0.025064 -2.450205 0.346690

515

scf: 4 -465.841502 -465.839128 -465.839128 0.010781 -2.371205 0.255425

516

scf: 5 -465.841092 -465.840518 -465.840518 0.023618 -2.152275 0.044619

517

scf: 6 -465.840727 -465.840635 -465.840635 0.001580 -2.149639 0.027740

518

scf: 7 -465.840689 -465.840665 -465.840665 0.000885 -2.149921 0.014627

519

scf: 8 -465.840677 -465.840671 -465.840671 0.000436 -2.152067 0.010016

520

scf: 9 -465.840674 -465.840673 -465.840673 0.000473 -2.156136 0.003322

521

scf: 10 -465.840673 -465.840673 -465.840673 0.000044 -2.157561 0.001940

522

scf: 11 -465.840673 -465.840673 -465.840673 0.000014 -2.158566 0.001317

523

scf: 12 -465.840673 -465.840673 -465.840673 0.000015 -2.158751 0.000747

508

524

509

525

SCF Convergence by DM+H criterion

510

max |DM_out - DM_in| : 0.0000151487

511

max |H_out - H_in| (eV) : 0.0007470289

526

max |DM_out - DM_in| : 0.0000151486

527

max |H_out - H_in| (eV) : 0.0007470259

512

528

SCF cycle converged after 12 iterations

513

529

514

530

Using DM_out to compute the final energy and forces

520

536

521

537

siesta: Atomic forces (eV/Ang):

522

538

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

523

Tot -0.000000 0.055859 -0.000000

524

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

525

Max 0.717768

526

Res 0.399599 sqrt( Sum f_i^2 / 3N )

527

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

528

Max 0.717768 constrained

539

Tot -0.000000 0.055861 -0.000000

540

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

541

Max 0.717766

542

Res 0.399597 sqrt( Sum f_i^2 / 3N )

543

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

544

Max 0.717766 constrained

529

545

530

546

Stress-tensor-Voigt (kbar): -20.20 -3.68 22.43 0.00 0.00 0.00

531

547

(Free)E + p*V (eV/cell) -465.7698

545

561

outcell: Cell volume (Ang**3) : 235.3780

546

562

<dSpData1D:S at geom step 1

547

563

<sparsity:sparsity for geom step 1

548

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 7>

549

<dData1D:(new from dSpData1D) n=276, refcount: 1>

564

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>

565

<dData1D:(new from dSpData1D) n=69, refcount: 1>

550

566

refcount: 1>

551

567

new_DM -- step: 2

552

568

Re-using DM from previous geometries...

556

572

New DM after history re-use:

557

573

<dSpData2D:SpM extrapolated using coords

558

574

<sparsity:sparsity for geom step 1

559

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 8>

560

<dData2D:(temp array for extrapolation) n=276 m=1, refcount: 1>

575

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>

576

<dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>

561

577

refcount: 1>

562

578

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23

563

579

New grid distribution: 1

564

1 1: 24 1: 18 1: 9

565

2 1: 24 1: 18 10: 18

580

1 1: 24 1: 9 1: 5

581

2 1: 24 1: 9 6: 10

582

3 1: 24 1: 9 11: 14

583

4 1: 24 1: 9 15: 18

584

5 1: 24 10: 18 1: 5

585

6 1: 24 10: 18 6: 10

586

7 1: 24 10: 18 11: 14

587

8 1: 24 10: 18 15: 18

566

588

567

589

InitMesh: MESH = 48 x 36 x 36 = 62208

568

590

InitMesh: (bp) = 24 x 18 x 18 = 7776

569

591

InitMesh: Mesh cutoff (required, used) = 100.000 108.450 Ry

570

ExtMesh (bp) on 0 = 60 x 54 x 45 = 145800

592

ExtMesh (bp) on 0 = 60 x 45 x 41 = 110700

571

593

New grid distribution: 2

572

1 8: 24 1: 18 1: 18

573

2 1: 7 1: 18 1: 18

594

1 8: 24 6: 18 1: 6

595

2 8: 24 1: 5 7: 18

596

3 8: 24 1: 5 1: 6

597

4 1: 7 1: 5 7: 18

598

5 1: 7 6: 18 1: 6

599

6 8: 24 6: 18 7: 18

600

7 1: 7 6: 18 7: 18

601

8 1: 7 1: 5 1: 6

574

602

New grid distribution: 3

575

1 11: 24 1: 18 1: 18

576

2 1: 10 1: 18 1: 18

603

1 11: 24 7: 18 1: 8

604

2 1: 10 7: 18 1: 8

605

3 11: 24 1: 6 9: 18

606

4 1: 10 1: 6 9: 18

607

5 11: 24 1: 6 1: 8

608

6 1: 10 1: 6 1: 8

609

7 11: 24 7: 18 9: 18

610

8 1: 10 7: 18 9: 18

577

611

Setting up quadratic distribution...

578

ExtMesh (bp) on 0 = 53 x 54 x 54 = 154548

579

PhiOnMesh: Number of (b)points on node 0 = 5508

580

PhiOnMesh: nlist on node 0 = 20217

612

ExtMesh (bp) on 0 = 53 x 49 x 42 = 109074

613

PhiOnMesh: Number of (b)points on node 0 = 1326

614

PhiOnMesh: nlist on node 0 = 5367

581

615

582

616

iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)

583

scf: 1 -465.787720 -465.807449 -465.807449 0.115955 -2.327002 1.004306

584

scf: 2 -465.626914 -465.765036 -465.765036 0.041849 -1.718964 1.732678

585

scf: 3 -465.848379 -465.826566 -465.826566 0.025581 -2.107481 0.021189

586

scf: 4 -465.826588 -465.826577 -465.826577 0.000599 -2.106081 0.011397

587

scf: 5 -465.826593 -465.826586 -465.826586 0.000659 -2.105765 0.005797

588

scf: 6 -465.826590 -465.826588 -465.826588 0.000462 -2.106089 0.002296

589

scf: 7 -465.826588 -465.826588 -465.826588 0.000124 -2.106445 0.000811

590

scf: 8 -465.826588 -465.826588 -465.826588 0.000044 -2.106732 0.000467

617

scf: 1 -465.787720 -465.807450 -465.807450 0.115954 -2.327002 1.004307

618

scf: 2 -465.626913 -465.765036 -465.765036 0.041849 -1.718963 1.732680

619

scf: 3 -465.848380 -465.826566 -465.826566 0.025581 -2.107481 0.021189

620

scf: 4 -465.826588 -465.826578 -465.826578 0.000599 -2.106080 0.011397

621

scf: 5 -465.826594 -465.826586 -465.826586 0.000659 -2.105765 0.005797

622

scf: 6 -465.826591 -465.826588 -465.826588 0.000462 -2.106089 0.002296

623

scf: 7 -465.826589 -465.826589 -465.826589 0.000124 -2.106445 0.000811

624

scf: 8 -465.826589 -465.826589 -465.826589 0.000044 -2.106732 0.000467

591

625

592

626

SCF Convergence by DM+H criterion

593

max |DM_out - DM_in| : 0.0000440493

594

max |H_out - H_in| (eV) : 0.0004673905

627

max |DM_out - DM_in| : 0.0000440492

628

max |H_out - H_in| (eV) : 0.0004673862

595

629

SCF cycle converged after 8 iterations

596

630

597

631

Using DM_out to compute the final energy and forces

626

660

outcell: Cell volume (Ang**3) : 235.3780

627

661

<dSpData1D:S at geom step 2

628

662

<sparsity:sparsity for geom step 2

629

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 7>

630

<dData1D:(new from dSpData1D) n=276, refcount: 1>

663

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>

664

<dData1D:(new from dSpData1D) n=69, refcount: 1>

631

665

refcount: 1>

632

666

new_DM -- step: 3

633

667

Re-using DM from previous geometries...

637

671

New DM after history re-use:

638

672

<dSpData2D:SpM extrapolated using coords

639

673

<sparsity:sparsity for geom step 2

640

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 8>

641

<dData2D:(temp array for extrapolation) n=276 m=1, refcount: 1>

674

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>

675

<dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>

642

676

refcount: 1>

643

677

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23

644

678

New grid distribution: 1

645

1 1: 27 1: 24 1: 12

646

2 1: 27 1: 24 13: 24

679

1 1: 27 1: 12 1: 6

680

2 1: 27 1: 12 7: 12

681

3 1: 27 1: 12 13: 18

682

4 1: 27 1: 12 19: 24

683

5 1: 27 13: 24 1: 6

684

6 1: 27 13: 24 7: 12

685

7 1: 27 13: 24 13: 18

686

8 1: 27 13: 24 19: 24

647

687

648

688

InitMesh: MESH = 54 x 48 x 48 = 124416

649

689

InitMesh: (bp) = 27 x 24 x 24 = 15552

650

690

InitMesh: Mesh cutoff (required, used) = 150.000 151.796 Ry

651

ExtMesh (bp) on 0 = 67 x 68 x 56 = 255136

691

ExtMesh (bp) on 0 = 67 x 56 x 50 = 187600

652

692

New grid distribution: 2

653

1 9: 27 1: 24 1: 24

654

2 1: 8 1: 24 1: 24

693

1 9: 27 8: 24 1: 8

694

2 9: 27 1: 7 1: 8

695

3 9: 27 1: 7 9: 24

696

4 1: 8 1: 7 9: 24

697

5 1: 8 8: 24 1: 8

698

6 1: 8 1: 7 1: 8

699

7 9: 27 8: 24 9: 24

700

8 1: 8 8: 24 9: 24

655

701

New grid distribution: 3

656

1 12: 27 1: 24 1: 24

657

2 1: 11 1: 24 1: 24

702

1 12: 27 9: 24 1: 10

703

2 12: 27 1: 8 1: 10

704

3 12: 27 1: 8 11: 24

705

4 1: 11 1: 8 11: 24

706

5 1: 11 10: 24 1: 10

707

6 1: 11 1: 9 1: 10

708

7 12: 27 9: 24 11: 24

709

8 1: 11 9: 24 11: 24

658

710

Setting up quadratic distribution...

659

ExtMesh (bp) on 0 = 59 x 68 x 68 = 272816

660

PhiOnMesh: Number of (b)points on node 0 = 10944

661

PhiOnMesh: nlist on node 0 = 39095

711

ExtMesh (bp) on 0 = 59 x 61 x 52 = 187148

712

PhiOnMesh: Number of (b)points on node 0 = 2584

713

PhiOnMesh: nlist on node 0 = 9987

662

714

663

715

iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)

664

scf: 1 -465.807310 -465.807348 -465.807348 0.002461 -2.115251 0.034528

665

scf: 2 -465.807121 -465.807295 -465.807295 0.001406 -2.136685 0.061367

666

scf: 3 -465.807400 -465.807372 -465.807372 0.000890 -2.122925 0.000237

716

scf: 1 -465.807309 -465.807347 -465.807347 0.002461 -2.115251 0.034528

717

scf: 2 -465.807120 -465.807294 -465.807294 0.001406 -2.136685 0.061366

718

scf: 3 -465.807399 -465.807372 -465.807372 0.000890 -2.122925 0.000237

667

719

scf: 4 -465.807372 -465.807372 -465.807372 0.000009 -2.122914 0.000172

668

720

669

721

SCF Convergence by DM+H criterion

670

max |DM_out - DM_in| : 0.0000091224

671

max |H_out - H_in| (eV) : 0.0001720758

722

max |DM_out - DM_in| : 0.0000091245

723

max |H_out - H_in| (eV) : 0.0001720543

672

724

SCF cycle converged after 4 iterations

673

725

674

726

Using DM_out to compute the final energy and forces

678

730

679

731

siesta: Atomic forces (eV/Ang):

680

732

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

681

Tot -0.000000 -0.004270 -0.000000

733

Tot 0.000000 -0.004271 -0.000000

682

734

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

683

Max 0.739306

735

Max 0.739307

684

736

Res 0.441795 sqrt( Sum f_i^2 / 3N )

685

737

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

686

Max 0.739306 constrained

738

Max 0.739307 constrained

687

739

688

Stress-tensor-Voigt (kbar): -7.14 -2.66 -0.14 -0.00 0.00 0.00

740

Stress-tensor-Voigt (kbar): -7.14 -2.66 -0.14 0.00 0.00 0.00

689

741

(Free)E + p*V (eV/cell) -465.3205

690

742

Target enthalpy (eV/cell) -465.8074

691

743

703

755

outcell: Cell volume (Ang**3) : 235.3780

704

756

<dSpData1D:S at geom step 3

705

757

<sparsity:sparsity for geom step 3

706

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 7>

707

<dData1D:(new from dSpData1D) n=276, refcount: 1>

758

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>

759

<dData1D:(new from dSpData1D) n=69, refcount: 1>

708

760

refcount: 1>

709

761

new_DM -- step: 4

710

762

Re-using DM from previous geometries...

714

766

New DM after history re-use:

715

767

<dSpData2D:SpM extrapolated using coords

716

768

<sparsity:sparsity for geom step 3

717

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 8>

718

<dData2D:(temp array for extrapolation) n=276 m=1, refcount: 1>

769

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>

770

<dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>

719

771

refcount: 1>

720

772

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23

721

773

New grid distribution: 1

722

1 1: 32 1: 25 1: 12

723

2 1: 32 1: 25 13: 24

774

1 1: 32 1: 13 1: 6

775

2 1: 32 1: 13 7: 12

776

3 1: 32 1: 13 13: 18

777

4 1: 32 1: 13 19: 24

778

5 1: 32 14: 25 1: 6

779

6 1: 32 14: 25 7: 12

780

7 1: 32 14: 25 13: 18

781

8 1: 32 14: 25 19: 24

724

782

725

783

InitMesh: MESH = 64 x 50 x 48 = 153600

726

784

InitMesh: (bp) = 32 x 25 x 24 = 19200

727

785

InitMesh: Mesh cutoff (required, used) = 200.000 201.537 Ry

728

ExtMesh (bp) on 0 = 80 x 73 x 56 = 327040

786

ExtMesh (bp) on 0 = 80 x 61 x 50 = 244000

729

787

New grid distribution: 2

730

1 10: 32 1: 25 1: 24

731

2 1: 9 1: 25 1: 24

788

1 10: 32 8: 25 1: 8

789

2 10: 32 1: 7 1: 9

790

3 10: 32 1: 7 10: 24

791

4 1: 9 1: 7 10: 24

792

5 1: 9 8: 25 1: 8

793

6 1: 9 1: 7 1: 9

794

7 10: 32 8: 25 9: 24

795

8 1: 9 8: 25 9: 24

732

796

New grid distribution: 3

733

1 15: 32 1: 25 1: 24

734

2 1: 14 1: 25 1: 24

797

1 15: 32 1: 8 1: 10

798

2 1: 14 1: 9 12: 24

799

3 1: 14 10: 25 10: 24

800

4 15: 32 1: 8 11: 24

801

5 15: 32 9: 25 1: 9

802

6 1: 14 10: 25 1: 9

803

7 15: 32 9: 25 10: 24

804

8 1: 14 1: 9 1: 11

735

805

Setting up quadratic distribution...

736

ExtMesh (bp) on 0 = 71 x 73 x 68 = 352444

737

PhiOnMesh: Number of (b)points on node 0 = 13800

738

PhiOnMesh: nlist on node 0 = 48777

806

ExtMesh (bp) on 0 = 71 x 66 x 52 = 243672

807

PhiOnMesh: Number of (b)points on node 0 = 3312

808

PhiOnMesh: nlist on node 0 = 12745

739

809

740

810

iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)

741

scf: 1 -465.806793 -465.806793 -465.806793 0.000167 -2.124498 0.001300

742

scf: 2 -465.806793 -465.806793 -465.806793 0.000048 -2.125184 0.002480

811

scf: 1 -465.806793 -465.806793 -465.806793 0.000167 -2.124498 0.001301

812

scf: 2 -465.806792 -465.806793 -465.806793 0.000048 -2.125185 0.002481

743

813

scf: 3 -465.806793 -465.806793 -465.806793 0.000032 -2.124715 0.000090

744

814

745

815

SCF Convergence by DM+H criterion

746

max |DM_out - DM_in| : 0.0000319146

747

max |H_out - H_in| (eV) : 0.0000896522

816

max |DM_out - DM_in| : 0.0000319286

817

max |H_out - H_in| (eV) : 0.0000897398

748

818

SCF cycle converged after 3 iterations

749

819

750

820

Using DM_out to compute the final energy and forces

754

824

755

825

siesta: Atomic forces (eV/Ang):

756

826

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

757

Tot -0.000000 0.001834 -0.000000

827

Tot 0.000000 0.001834 -0.000000

758

828

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

759

Max 0.736622

829

Max 0.736623

760

830

Res 0.442831 sqrt( Sum f_i^2 / 3N )

761

831

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

762

Max 0.736622 constrained

832

Max 0.736623 constrained

763

833

764

834

Stress-tensor-Voigt (kbar): -7.14 -2.63 -0.15 0.00 0.00 -0.00

765

835

(Free)E + p*V (eV/cell) -465.3210

779

849

outcell: Cell volume (Ang**3) : 235.3780

780

850

<dSpData1D:S at geom step 4

781

851

<sparsity:sparsity for geom step 4

782

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 7>

783

<dData1D:(new from dSpData1D) n=276, refcount: 1>

852

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>

853

<dData1D:(new from dSpData1D) n=69, refcount: 1>

784

854

refcount: 1>

785

855

new_DM -- step: 5

786

856

Re-using DM from previous geometries...

790

860

New DM after history re-use:

791

861

<dSpData2D:SpM extrapolated using coords

792

862

<sparsity:sparsity for geom step 4

793

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 8>

794

<dData2D:(temp array for extrapolation) n=276 m=1, refcount: 1>

863

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>

864

<dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>

795

865

refcount: 1>

796

866

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23

797

867

New grid distribution: 1

798

1 1: 36 1: 30 1: 14

799

2 1: 36 1: 30 15: 27

868

1 1: 36 1: 15 1: 7

869

2 1: 36 1: 15 8: 14

870

3 1: 36 1: 15 15: 21

871

4 1: 36 1: 15 22: 27

872

5 1: 36 16: 30 1: 7

873

6 1: 36 16: 30 8: 14

874

7 1: 36 16: 30 15: 21

875

8 1: 36 16: 30 22: 27

800

876

801

877

InitMesh: MESH = 72 x 60 x 54 = 233280

802

878

InitMesh: (bp) = 36 x 30 x 27 = 29160

803

879

InitMesh: Mesh cutoff (required, used) = 250.000 255.070 Ry

804

ExtMesh (bp) on 0 = 88 x 86 x 66 = 499488

880

ExtMesh (bp) on 0 = 88 x 71 x 59 = 368632

805

881

New grid distribution: 2

806

1 12: 36 1: 30 1: 27

807

2 1: 11 1: 30 1: 27

882

1 12: 36 10: 30 1: 9

883

2 12: 36 1: 9 1: 10

884

3 12: 36 1: 9 11: 27

885

4 1: 11 1: 9 11: 27

886

5 1: 11 10: 30 1: 9

887

6 1: 11 1: 9 1: 10

888

7 12: 36 10: 30 10: 27

889

8 1: 11 10: 30 10: 27

808

890

New grid distribution: 3

809

1 16: 36 1: 30 1: 27

810

2 1: 15 1: 30 1: 27

891

1 16: 36 1: 10 1: 12

892

2 1: 15 1: 10 13: 27

893

3 1: 15 11: 30 11: 27

894

4 16: 36 1: 10 13: 27

895

5 16: 36 11: 30 1: 10

896

6 1: 15 11: 30 1: 10

897

7 16: 36 11: 30 11: 27

898

8 1: 15 1: 10 1: 12

811

899

Setting up quadratic distribution...

812

ExtMesh (bp) on 0 = 77 x 86 x 79 = 523138

813

PhiOnMesh: Number of (b)points on node 0 = 20250

814

PhiOnMesh: nlist on node 0 = 71411

900

ExtMesh (bp) on 0 = 77 x 77 x 61 = 361669

901

PhiOnMesh: Number of (b)points on node 0 = 4725

902

PhiOnMesh: nlist on node 0 = 17810

815

903

816

904

iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)

817

scf: 1 -465.806329 -465.806329 -465.806329 0.000087 -2.125533 0.000846

905

scf: 1 -465.806329 -465.806329 -465.806329 0.000086 -2.125533 0.000846

818

906

819

907

SCF Convergence by DM+H criterion

820

max |DM_out - DM_in| : 0.0000865127

821

max |H_out - H_in| (eV) : 0.0008456413

908

max |DM_out - DM_in| : 0.0000859975

909

max |H_out - H_in| (eV) : 0.0008461188

822

910

SCF cycle converged after 1 iterations

823

911

824

912

Using DM_out to compute the final energy and forces

828

916

829

917

siesta: Atomic forces (eV/Ang):

830

918

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

831

Tot -0.000000 -0.000725 0.000000

919

Tot 0.000000 -0.000725 -0.000000

832

920

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

833

Max 0.735509

921

Max 0.735510

834

922

Res 0.442409 sqrt( Sum f_i^2 / 3N )

835

923

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

836

Max 0.735509 constrained

924

Max 0.735510 constrained

837

925

838

Stress-tensor-Voigt (kbar): -7.18 -2.64 -0.13 -0.00 0.00 0.00

926

Stress-tensor-Voigt (kbar): -7.18 -2.64 -0.13 0.00 0.00 -0.00

839

927

(Free)E + p*V (eV/cell) -465.3191

840

928

Target enthalpy (eV/cell) -465.8063

841

929

853

941

outcell: Cell volume (Ang**3) : 235.3780

854

942

<dSpData1D:S at geom step 5

855

943

<sparsity:sparsity for geom step 5

856

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 7>

857

<dData1D:(new from dSpData1D) n=276, refcount: 1>

944

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>

945

<dData1D:(new from dSpData1D) n=69, refcount: 1>

858

946

refcount: 1>

859

947

new_DM -- step: 6

860

948

Re-using DM from previous geometries...

864

952

New DM after history re-use:

865

953

<dSpData2D:SpM extrapolated using coords

866

954

<sparsity:sparsity for geom step 5

867

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 8>

868

<dData2D:(temp array for extrapolation) n=276 m=1, refcount: 1>

955

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>

956

<dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>

869

957

refcount: 1>

870

958

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23

871

959

New grid distribution: 1

872

1 1: 40 1: 30 1: 15

873

2 1: 40 1: 30 16: 30

960

1 1: 40 1: 15 1: 8

961

2 1: 40 1: 15 9: 16

962

3 1: 40 1: 15 17: 23

963

4 1: 40 1: 15 24: 30

964

5 1: 40 16: 30 1: 8

965

6 1: 40 16: 30 9: 16

966

7 1: 40 16: 30 17: 23

967

8 1: 40 16: 30 24: 30

874

968

875

969

InitMesh: MESH = 80 x 60 x 60 = 288000

876

970

InitMesh: (bp) = 40 x 30 x 30 = 36000

877

971

InitMesh: Mesh cutoff (required, used) = 300.000 301.251 Ry

878

ExtMesh (bp) on 0 = 100 x 86 x 71 = 610600

972

ExtMesh (bp) on 0 = 100 x 71 x 64 = 454400

879

973

New grid distribution: 2

880

1 13: 40 1: 30 1: 30

881

2 1: 12 1: 30 1: 30

974

1 13: 40 10: 30 1: 11

975

2 13: 40 1: 9 1: 11

976

3 13: 40 1: 9 12: 30

977

4 1: 12 1: 9 12: 30

978

5 1: 12 10: 30 1: 11

979

6 1: 12 1: 9 1: 11

980

7 13: 40 10: 30 12: 30

981

8 1: 12 10: 30 12: 30

882

982

New grid distribution: 3

883

1 18: 40 1: 30 1: 30

884

2 1: 17 1: 30 1: 30

983

1 18: 40 11: 30 1: 13

984

2 1: 17 11: 30 1: 13

985

3 18: 40 1: 10 14: 30

986

4 1: 17 1: 10 14: 30

987

5 18: 40 1: 10 1: 13

988

6 1: 17 1: 10 1: 13

989

7 18: 40 11: 30 14: 30

990

8 1: 17 11: 30 14: 30

885

991

Setting up quadratic distribution...

886

ExtMesh (bp) on 0 = 88 x 86 x 86 = 650848

887

PhiOnMesh: Number of (b)points on node 0 = 25200

888

PhiOnMesh: nlist on node 0 = 88187

992

ExtMesh (bp) on 0 = 88 x 77 x 67 = 453992

993

PhiOnMesh: Number of (b)points on node 0 = 6468

994

PhiOnMesh: nlist on node 0 = 22605

889

995

890

996

iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)

891

scf: 1 -465.806142 -465.806142 -465.806142 0.000024 -2.126253 0.001278

892

scf: 2 -465.806142 -465.806142 -465.806142 0.000047 -2.125438 0.002284

893

scf: 3 -465.806142 -465.806142 -465.806142 0.000030 -2.125958 0.000008

997

scf: 1 -465.806142 -465.806142 -465.806142 0.000024 -2.126253 0.001280

998

scf: 2 -465.806142 -465.806142 -465.806142 0.000047 -2.125437 0.002287

999

scf: 3 -465.806142 -465.806142 -465.806142 0.000030 -2.125957 0.000008

894

1000

895

1001

SCF Convergence by DM+H criterion

896

max |DM_out - DM_in| : 0.0000302356

897

max |H_out - H_in| (eV) : 0.0000078296

1002

max |DM_out - DM_in| : 0.0000302831

1003

max |H_out - H_in| (eV) : 0.0000078740

898

1004

SCF cycle converged after 3 iterations

899

1005

900

1006

Using DM_out to compute the final energy and forces

904

1010

905

1011

siesta: Atomic forces (eV/Ang):

906

1012

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

907

Tot 0.000000 -0.000159 0.000000

1013

Tot -0.000000 -0.000159 -0.000000

908

1014

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

909

Max 0.734666

1015

Max 0.734665

910

1016

Res 0.442783 sqrt( Sum f_i^2 / 3N )

911

1017

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

912

Max 0.734666 constrained

1018

Max 0.734665 constrained

913

1019

914

Stress-tensor-Voigt (kbar): -7.17 -2.63 -0.11 0.00 0.00 -0.00

1020

Stress-tensor-Voigt (kbar): -7.17 -2.63 -0.11 0.00 0.00 0.00

915

1021

(Free)E + p*V (eV/cell) -465.3207

916

1022

Target enthalpy (eV/cell) -465.8061

917

1023

929

1035

outcell: Cell volume (Ang**3) : 235.3780

930

1036

<dSpData1D:S at geom step 6

931

1037

<sparsity:sparsity for geom step 6

932

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 7>

933

<dData1D:(new from dSpData1D) n=276, refcount: 1>

1038

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>

1039

<dData1D:(new from dSpData1D) n=69, refcount: 1>

934

1040

refcount: 1>

935

1041

new_DM -- step: 7

936

1042

Re-using DM from previous geometries...

940

1046

New DM after history re-use:

941

1047

<dSpData2D:SpM extrapolated using coords

942

1048

<sparsity:sparsity for geom step 6

943

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 8>

944

<dData2D:(temp array for extrapolation) n=276 m=1, refcount: 1>

1049

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>

1050

<dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>

945

1051

refcount: 1>

946

1052

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23

947

1053

New grid distribution: 1

948

1 1: 45 1: 36 1: 16

949

2 1: 45 1: 36 17: 32

1054

1 1: 45 1: 18 1: 8

1055

2 1: 45 1: 18 9: 16

1056

3 1: 45 1: 18 17: 24

1057

4 1: 45 1: 18 25: 32

1058

5 1: 45 19: 36 1: 8

1059

6 1: 45 19: 36 9: 16

1060

7 1: 45 19: 36 17: 24

1061

8 1: 45 19: 36 25: 32

950

1062

951

1063

InitMesh: MESH = 90 x 72 x 64 = 414720

952

1064

InitMesh: (bp) = 45 x 36 x 32 = 51840

953

1065

InitMesh: Mesh cutoff (required, used) = 350.000 358.288 Ry

954

ExtMesh (bp) on 0 = 109 x 104 x 76 = 861536

1066

ExtMesh (bp) on 0 = 109 x 86 x 68 = 637432

955

1067

New grid distribution: 2

956

1 15: 45 1: 36 1: 32

957

2 1: 14 1: 36 1: 32

1068

1 15: 45 11: 36 1: 11

1069

2 15: 45 1: 10 1: 12

1070

3 15: 45 1: 10 13: 32

1071

4 1: 14 1: 11 13: 32

1072

5 1: 14 12: 36 1: 11

1073

6 1: 14 1: 11 1: 12

1074

7 15: 45 11: 36 12: 32

1075

8 1: 14 12: 36 12: 32

958

1076

New grid distribution: 3

959

1 20: 45 1: 36 1: 32

960

2 1: 19 1: 36 1: 32

1077

1 20: 45 1: 12 1: 14

1078

2 1: 19 1: 12 15: 32

1079

3 1: 19 13: 36 13: 32

1080

4 20: 45 1: 12 15: 32

1081

5 20: 45 13: 36 1: 12

1082

6 1: 19 13: 36 1: 12

1083

7 20: 45 13: 36 13: 32

1084

8 1: 19 1: 12 1: 14

961

1085

Setting up quadratic distribution...

962

ExtMesh (bp) on 0 = 95 x 104 x 92 = 908960

963

PhiOnMesh: Number of (b)points on node 0 = 35712

964

PhiOnMesh: nlist on node 0 = 124707

1086

ExtMesh (bp) on 0 = 95 x 94 x 71 = 634030

1087

PhiOnMesh: Number of (b)points on node 0 = 8866

1088

PhiOnMesh: nlist on node 0 = 32882

965

1089

966

1090

iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)

967

1091

scf: 1 -465.805997 -465.805997 -465.805997 0.000056 -2.125999 0.000189

968

1092

969

1093

SCF Convergence by DM+H criterion

970

max |DM_out - DM_in| : 0.0000558609

971

max |H_out - H_in| (eV) : 0.0001894556

1094

max |DM_out - DM_in| : 0.0000559312

1095

max |H_out - H_in| (eV) : 0.0001893603

972

1096

SCF cycle converged after 1 iterations

973

1097

974

1098

Using DM_out to compute the final energy and forces

978

1102

979

1103

siesta: Atomic forces (eV/Ang):

980

1104

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

981

Tot -0.000000 -0.000008 0.000000

982

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

983

Max 0.732653

984

Res 0.442454 sqrt( Sum f_i^2 / 3N )

985

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

986

Max 0.732653 constrained

1105

Tot -0.000000 -0.000008 -0.000000

1106

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

1107

Max 0.732652

1108

Res 0.442453 sqrt( Sum f_i^2 / 3N )

1109

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

1110

Max 0.732652 constrained

987

1111

988

Stress-tensor-Voigt (kbar): -7.16 -2.62 -0.11 0.00 0.00 0.00

1112

Stress-tensor-Voigt (kbar): -7.16 -2.62 -0.11 0.00 0.00 -0.00

989

1113

(Free)E + p*V (eV/cell) -465.3218

990

1114

Target enthalpy (eV/cell) -465.8060

991

1115

1003

1127

outcell: Cell volume (Ang**3) : 235.3780

1004

1128

<dSpData1D:S at geom step 7

1005

1129

<sparsity:sparsity for geom step 7

1006

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 7>

1007

<dData1D:(new from dSpData1D) n=276, refcount: 1>

1130

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>

1131

<dData1D:(new from dSpData1D) n=69, refcount: 1>

1008

1132

refcount: 1>

1009

1133

new_DM -- step: 8

1010

1134

Re-using DM from previous geometries...

1014

1138

New DM after history re-use:

1015

1139

<dSpData2D:SpM extrapolated using coords

1016

1140

<sparsity:sparsity for geom step 7

1017

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 8>

1018

<dData2D:(temp array for extrapolation) n=276 m=1, refcount: 1>

1141

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>

1142

<dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>

1019

1143

refcount: 1>

1020

1144

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23

1021

1145

New grid distribution: 1

1022

1 1: 45 1: 36 1: 18

1023

2 1: 45 1: 36 19: 36

1146

1 1: 45 1: 18 1: 9

1147

2 1: 45 1: 18 10: 18

1148

3 1: 45 1: 18 19: 27

1149

4 1: 45 1: 18 28: 36

1150

5 1: 45 19: 36 1: 9

1151

6 1: 45 19: 36 10: 18

1152

7 1: 45 19: 36 19: 27

1153

8 1: 45 19: 36 28: 36

1024

1154

1025

1155

InitMesh: MESH = 90 x 72 x 72 = 466560

1026

1156

InitMesh: (bp) = 45 x 36 x 36 = 58320

1027

1157

InitMesh: Mesh cutoff (required, used) = 400.000 421.657 Ry

1028

ExtMesh (bp) on 0 = 109 x 104 x 86 = 974896

1158

ExtMesh (bp) on 0 = 109 x 86 x 77 = 721798

1029

1159

New grid distribution: 2

1030

1 15: 45 1: 36 1: 36

1031

2 1: 14 1: 36 1: 36

1160

1 15: 45 11: 36 1: 13

1161

2 15: 45 1: 10 1: 13

1162

3 15: 45 1: 10 14: 36

1163

4 1: 14 1: 10 14: 36

1164

5 1: 14 12: 36 1: 13

1165

6 1: 14 1: 11 1: 13

1166

7 15: 45 11: 36 14: 36

1167

8 1: 14 11: 36 14: 36

1032

1168

New grid distribution: 3

1033

1 20: 45 1: 36 1: 36

1034

2 1: 19 1: 36 1: 36

1169

1 1: 19 14: 36 1: 15

1170

2 20: 45 1: 12 1: 15

1171

3 1: 19 13: 36 16: 36

1172

4 20: 45 1: 12 16: 36

1173

5 20: 45 13: 36 1: 15

1174

6 1: 19 1: 12 16: 36

1175

7 20: 45 13: 36 16: 36

1176

8 1: 19 1: 13 1: 15

1035

1177

Setting up quadratic distribution...

1036

ExtMesh (bp) on 0 = 95 x 104 x 104 = 1027520

1037

PhiOnMesh: Number of (b)points on node 0 = 40176

1038

PhiOnMesh: nlist on node 0 = 139888

1178

ExtMesh (bp) on 0 = 95 x 94 x 81 = 723330

1179

PhiOnMesh: Number of (b)points on node 0 = 10478

1180

PhiOnMesh: nlist on node 0 = 37347

1039

1181

1040

1182

iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)

1041

scf: 1 -465.805963 -465.805963 -465.805963 0.000013 -2.126141 0.000252

1183

scf: 1 -465.805963 -465.805963 -465.805963 0.000014 -2.126141 0.000251

1042

1184

1043

1185

SCF Convergence by DM+H criterion

1044

max |DM_out - DM_in| : 0.0000134177

1045

max |H_out - H_in| (eV) : 0.0002517971

1186

max |DM_out - DM_in| : 0.0000137607

1187

max |H_out - H_in| (eV) : 0.0002507814

1046

1188

SCF cycle converged after 1 iterations

1047

1189

1048

1190

Using DM_out to compute the final energy and forces

1052

1194

1053

1195

siesta: Atomic forces (eV/Ang):

1054

1196

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

1055

Tot -0.000000 -0.000010 0.000000

1197

Tot 0.000000 -0.000010 0.000000

1056

1198

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

1057

1199

Max 0.732900

1058

1200

Res 0.442540 sqrt( Sum f_i^2 / 3N )

1059

1201

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

1060

1202

Max 0.732900 constrained

1061

1203

1062

Stress-tensor-Voigt (kbar): -7.16 -2.62 -0.11 -0.00 0.00 -0.00

1204

Stress-tensor-Voigt (kbar): -7.16 -2.62 -0.11 0.00 0.00 0.00

1063

1205

(Free)E + p*V (eV/cell) -465.3218

1064

1206

Target enthalpy (eV/cell) -465.8060

1065

1207

1077

1219

outcell: Cell volume (Ang**3) : 235.3780

1078

1220

<dSpData1D:S at geom step 8

1079

1221

<sparsity:sparsity for geom step 8

1080

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 7>

1081

<dData1D:(new from dSpData1D) n=276, refcount: 1>

1222

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>

1223

<dData1D:(new from dSpData1D) n=69, refcount: 1>

1082

1224

refcount: 1>

1083

1225

new_DM -- step: 9

1084

1226

Re-using DM from previous geometries...

1088

1230

New DM after history re-use:

1089

1231

<dSpData2D:SpM extrapolated using coords

1090

1232

<sparsity:sparsity for geom step 8

1091

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 8>

1092

<dData2D:(temp array for extrapolation) n=276 m=1, refcount: 1>

1233

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>

1234

<dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>

1093

1235

refcount: 1>

1094

1236

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23

1095

1237

New grid distribution: 1

1096

1 1: 48 1: 40 1: 18

1097

2 1: 48 1: 40 19: 36

1238

1 1: 48 1: 20 1: 9

1239

2 1: 48 1: 20 10: 18

1240

3 1: 48 1: 20 19: 27

1241

4 1: 48 1: 20 28: 36

1242

5 1: 48 21: 40 1: 9

1243

6 1: 48 21: 40 10: 18

1244

7 1: 48 21: 40 19: 27

1245

8 1: 48 21: 40 28: 36

1098

1246

1099

1247

InitMesh: MESH = 96 x 80 x 72 = 552960

1100

1248

InitMesh: (bp) = 48 x 40 x 36 = 69120

1101

1249

InitMesh: Mesh cutoff (required, used) = 450.000 453.459 Ry

1102

ExtMesh (bp) on 0 = 116 x 112 x 86 = 1117312

1250

ExtMesh (bp) on 0 = 116 x 92 x 77 = 821744

1103

1251

New grid distribution: 2

1104

1 16: 48 1: 40 1: 36

1105

2 1: 15 1: 40 1: 36

1252

1 16: 48 13: 40 1: 12

1253

2 16: 48 1: 12 1: 13

1254

3 16: 48 1: 12 14: 36

1255

4 1: 15 1: 12 14: 36

1256

5 1: 15 13: 40 1: 12

1257

6 1: 15 1: 12 1: 13

1258

7 16: 48 13: 40 13: 36

1259

8 1: 15 13: 40 13: 36

1106

1260

New grid distribution: 3

1107

1 21: 48 1: 40 1: 36

1108

2 1: 20 1: 40 1: 36

1261

1 21: 48 1: 13 1: 16

1262

2 1: 20 1: 14 17: 36

1263

3 1: 20 15: 40 15: 36

1264

4 21: 48 1: 13 17: 36

1265

5 21: 48 14: 40 1: 14

1266

6 1: 20 15: 40 1: 14

1267

7 21: 48 14: 40 15: 36

1268

8 1: 20 1: 14 1: 16

1109

1269

Setting up quadratic distribution...

1110

ExtMesh (bp) on 0 = 101 x 112 x 104 = 1176448

1111

PhiOnMesh: Number of (b)points on node 0 = 47520

1112

PhiOnMesh: nlist on node 0 = 164964

1270

ExtMesh (bp) on 0 = 101 x 100 x 80 = 808000

1271

PhiOnMesh: Number of (b)points on node 0 = 11088

1272

PhiOnMesh: nlist on node 0 = 40849

1113

1273

1114

1274

iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)

1115

scf: 1 -465.805929 -465.805929 -465.805929 0.000029 -2.125976 0.000460

1275

scf: 1 -465.805929 -465.805929 -465.805929 0.000029 -2.125977 0.000458

1116

1276

1117

1277

SCF Convergence by DM+H criterion

1118

max |DM_out - DM_in| : 0.0000288714

1119

max |H_out - H_in| (eV) : 0.0004597805

1278

max |DM_out - DM_in| : 0.0000293607

1279

max |H_out - H_in| (eV) : 0.0004581029

1120

1280

SCF cycle converged after 1 iterations

1121

1281

1122

1282

Using DM_out to compute the final energy and forces

1126

1286

1127

1287

siesta: Atomic forces (eV/Ang):

1128

1288

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

1129

Tot 0.000000 0.001348 0.000000

1289

Tot -0.000000 0.001348 0.000000

1130

1290

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

1131

1291

Max 0.733216

1132

1292

Res 0.443440 sqrt( Sum f_i^2 / 3N )

1133

1293

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

1134

1294

Max 0.733216 constrained

1135

1295

1136

Stress-tensor-Voigt (kbar): -7.16 -2.63 -0.11 -0.00 0.00 -0.00

1296

Stress-tensor-Voigt (kbar): -7.16 -2.63 -0.11 0.00 0.00 0.00

1137

1297

(Free)E + p*V (eV/cell) -465.3213

1138

1298

Target enthalpy (eV/cell) -465.8059

1139

1299

1151

1311

outcell: Cell volume (Ang**3) : 235.3780

1152

1312

<dSpData1D:S at geom step 9

1153

1313

<sparsity:sparsity for geom step 9

1154

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 7>

1155

<dData1D:(new from dSpData1D) n=276, refcount: 1>

1314

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>

1315

<dData1D:(new from dSpData1D) n=69, refcount: 1>

1156

1316

refcount: 1>

1157

1317

new_DM -- step: 10

1158

1318

Re-using DM from previous geometries...

1162

1322

New DM after history re-use:

1163

1323

<dSpData2D:SpM extrapolated using coords

1164

1324

<sparsity:sparsity for geom step 9

1165

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 8>

1166

<dData2D:(temp array for extrapolation) n=276 m=1, refcount: 1>

1325

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>

1326

<dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>

1167

1327

refcount: 1>

1168

1328

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23

1169

1329

New grid distribution: 1

1170

1 1: 50 1: 40 1: 20

1171

2 1: 50 1: 40 21: 40

1330

1 1: 50 1: 20 1: 10

1331

2 1: 50 1: 20 11: 20

1332

3 1: 50 1: 20 21: 30

1333

4 1: 50 1: 20 31: 40

1334

5 1: 50 21: 40 1: 10

1335

6 1: 50 21: 40 11: 20

1336

7 1: 50 21: 40 21: 30

1337

8 1: 50 21: 40 31: 40

1172

1338

1173

1339

InitMesh: MESH = 100 x 80 x 80 = 640000

1174

1340

InitMesh: (bp) = 50 x 40 x 40 = 80000

1175

1341

InitMesh: Mesh cutoff (required, used) = 500.000 520.564 Ry

1176

ExtMesh (bp) on 0 = 122 x 112 x 96 = 1311744

1342

ExtMesh (bp) on 0 = 122 x 92 x 86 = 965264

1177

1343

New grid distribution: 2

1178

1 17: 50 1: 40 1: 40

1179

2 1: 16 1: 40 1: 40

1344

1 17: 50 13: 40 1: 14

1345

2 17: 50 1: 12 1: 14

1346

3 17: 50 1: 11 15: 40

1347

4 1: 16 1: 11 15: 40

1348

5 1: 16 13: 40 1: 14

1349

6 1: 16 1: 12 1: 14

1350

7 17: 50 12: 40 15: 40

1351

8 1: 16 12: 40 15: 40

1180

1352

New grid distribution: 3

1181

1 22: 50 1: 40 1: 40

1182

2 1: 21 1: 40 1: 40

1353

1 22: 50 14: 40 1: 17

1354

2 1: 21 15: 40 1: 17

1355

3 22: 50 1: 13 18: 40

1356

4 1: 21 1: 13 18: 40

1357

5 22: 50 1: 13 1: 17

1358

6 1: 21 1: 14 1: 17

1359

7 22: 50 14: 40 18: 40

1360

8 1: 21 14: 40 18: 40

1183

1361

Setting up quadratic distribution...

1184

ExtMesh (bp) on 0 = 106 x 112 x 116 = 1377152

1185

PhiOnMesh: Number of (b)points on node 0 = 54400

1186

PhiOnMesh: nlist on node 0 = 189222

1362

ExtMesh (bp) on 0 = 106 x 100 x 90 = 954000

1363

PhiOnMesh: Number of (b)points on node 0 = 13328

1364

PhiOnMesh: nlist on node 0 = 47541

1187

1365

1188

1366

iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)

1189

scf: 1 -465.805913 -465.805913 -465.805913 0.000019 -2.126296 0.000775

1367

scf: 1 -465.805913 -465.805913 -465.805913 0.000019 -2.126296 0.000773

1190

1368

1191

1369

SCF Convergence by DM+H criterion

1192

max |DM_out - DM_in| : 0.0000191124

1193

max |H_out - H_in| (eV) : 0.0007746589

1370

max |DM_out - DM_in| : 0.0000186353

1371

max |H_out - H_in| (eV) : 0.0007725285

1194

1372

SCF cycle converged after 1 iterations

1195

1373

1196

1374

Using DM_out to compute the final energy and forces

1200

1378

1201

1379

siesta: Atomic forces (eV/Ang):

1202

1380

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

1203

Tot -0.000000 0.000003 0.000000

1381

Tot 0.000000 0.000002 0.000000

1204

1382

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

1205

1383

Max 0.734267

1206

1384

Res 0.442967 sqrt( Sum f_i^2 / 3N )

1207

1385

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

1208

1386

Max 0.734267 constrained

1209

1387

1210

Stress-tensor-Voigt (kbar): -7.17 -2.63 -0.11 0.00 0.00 -0.00

1388

Stress-tensor-Voigt (kbar): -7.17 -2.63 -0.11 0.00 0.00 0.00

1211

1389

(Free)E + p*V (eV/cell) -465.3208

1212

1390

Target enthalpy (eV/cell) -465.8059

1213

1391

1225

1403

outcell: Cell volume (Ang**3) : 235.3780

1226

1404

<dSpData1D:S at geom step 10

1227

1405

<sparsity:sparsity for geom step 10

1228

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 7>

1229

<dData1D:(new from dSpData1D) n=276, refcount: 1>

1406

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>

1407

<dData1D:(new from dSpData1D) n=69, refcount: 1>

1230

1408

refcount: 1>

1231

1409

new_DM -- step: 11

1232

1410

Re-using DM from previous geometries...

1236

1414

New DM after history re-use:

1237

1415

<dSpData2D:SpM extrapolated using coords

1238

1416

<sparsity:sparsity for geom step 10

1239

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 8>

1240

<dData2D:(temp array for extrapolation) n=276 m=1, refcount: 1>

1417

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>

1418

<dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>

1241

1419

refcount: 1>

1242

1420

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23

1243

1421

New grid distribution: 1

1244

1 1: 54 1: 45 1: 20

1245

2 1: 54 1: 45 21: 40

1422

1 1: 54 1: 23 1: 10

1423

2 1: 54 1: 23 11: 20

1424

3 1: 54 1: 23 21: 30

1425

4 1: 54 1: 23 31: 40

1426

5 1: 54 24: 45 1: 10

1427

6 1: 54 24: 45 11: 20

1428

7 1: 54 24: 45 21: 30

1429

8 1: 54 24: 45 31: 40

1246

1430

1247

1431

InitMesh: MESH = 108 x 90 x 80 = 777600

1248

1432

InitMesh: (bp) = 54 x 45 x 40 = 97200

1249

1433

InitMesh: Mesh cutoff (required, used) = 550.000 559.825 Ry

1250

ExtMesh (bp) on 0 = 130 x 129 x 96 = 1609920

1434

ExtMesh (bp) on 0 = 130 x 107 x 86 = 1196260

1251

1435

New grid distribution: 2

1252

1 18: 54 1: 45 1: 40

1253

2 1: 17 1: 45 1: 40

1436

1 18: 54 14: 45 1: 14

1437

2 18: 54 1: 13 1: 15

1438

3 18: 54 1: 13 16: 40

1439

4 1: 17 1: 13 16: 40

1440

5 1: 17 14: 45 1: 14

1441

6 1: 17 1: 13 1: 15

1442

7 18: 54 14: 45 15: 40

1443

8 1: 17 14: 45 15: 40

1254

1444

New grid distribution: 3

1255

1 24: 54 1: 45 1: 40

1256

2 1: 23 1: 45 1: 40

1445

1 1: 23 16: 45 1: 16

1446

2 1: 23 1: 15 19: 40

1447

3 1: 23 16: 45 17: 40

1448

4 24: 54 1: 15 19: 40

1449

5 24: 54 16: 45 1: 16

1450

6 24: 54 1: 15 1: 18

1451

7 24: 54 16: 45 17: 40

1452

8 1: 23 1: 15 1: 18

1257

1453

Setting up quadratic distribution...

1258

ExtMesh (bp) on 0 = 113 x 129 x 116 = 1690932

1259

PhiOnMesh: Number of (b)points on node 0 = 66600

1260

PhiOnMesh: nlist on node 0 = 229934

1454

ExtMesh (bp) on 0 = 113 x 116 x 90 = 1179720

1455

PhiOnMesh: Number of (b)points on node 0 = 16576

1456

PhiOnMesh: nlist on node 0 = 59177

1261

1457

1262

1458

iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)

1263

scf: 1 -465.805936 -465.805936 -465.805936 0.000028 -2.125799 0.001379

1264

scf: 2 -465.805936 -465.805936 -465.805936 0.000053 -2.126660 0.002454

1265

scf: 3 -465.805937 -465.805936 -465.805936 0.000034 -2.126108 0.000003

1459

scf: 1 -465.805936 -465.805936 -465.805936 0.000028 -2.125800 0.001375

1460

scf: 2 -465.805936 -465.805936 -465.805936 0.000053 -2.126659 0.002448

1461

scf: 3 -465.805936 -465.805936 -465.805936 0.000034 -2.126108 0.000003

1266

1462

1267

1463

SCF Convergence by DM+H criterion

1268

max |DM_out - DM_in| : 0.0000337675

1269

max |H_out - H_in| (eV) : 0.0000030893

1464

max |DM_out - DM_in| : 0.0000336881

1465

max |H_out - H_in| (eV) : 0.0000030935

1270

1466

SCF cycle converged after 3 iterations

1271

1467

1272

1468

Using DM_out to compute the final energy and forces

1278

1474

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

1279

1475

Tot 0.000000 -0.000749 0.000000

1280

1476

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

1281

Max 0.734421

1477

Max 0.734422

1282

1478

Res 0.443125 sqrt( Sum f_i^2 / 3N )

1283

1479

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

1284

Max 0.734421 constrained

1480

Max 0.734422 constrained

1285

1481

1286

Stress-tensor-Voigt (kbar): -7.17 -2.64 -0.11 0.00 0.00 -0.00

1482

Stress-tensor-Voigt (kbar): -7.17 -2.64 -0.11 0.00 0.00 0.00

1287

1483

(Free)E + p*V (eV/cell) -465.3207

1288

1484

Target enthalpy (eV/cell) -465.8059

1289

1485

1301

1497

outcell: Cell volume (Ang**3) : 235.3780

1302

1498

<dSpData1D:S at geom step 11

1303

1499

<sparsity:sparsity for geom step 11

1304

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 7>

1305

<dData1D:(new from dSpData1D) n=276, refcount: 1>

1500

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>

1501

<dData1D:(new from dSpData1D) n=69, refcount: 1>

1306

1502

refcount: 1>

1307

1503

new_DM -- step: 12

1308

1504

Re-using DM from previous geometries...

1312

1508

New DM after history re-use:

1313

1509

<dSpData2D:SpM extrapolated using coords

1314

1510

<sparsity:sparsity for geom step 11

1315

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 8>

1316

<dData2D:(temp array for extrapolation) n=276 m=1, refcount: 1>

1511

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>

1512

<dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>

1317

1513

refcount: 1>

1318

1514

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23

1319

1515

New grid distribution: 1

1320

1 1: 54 1: 45 1: 23

1321

2 1: 54 1: 45 24: 45

1516

1 1: 54 1: 23 1: 12

1517

2 1: 54 1: 23 13: 23

1518

3 1: 54 1: 23 24: 34

1519

4 1: 54 1: 23 35: 45

1520

5 1: 54 24: 45 1: 12

1521

6 1: 54 24: 45 13: 23

1522

7 1: 54 24: 45 24: 34

1523

8 1: 54 24: 45 35: 45

1322

1524

1323

1525

InitMesh: MESH = 108 x 90 x 90 = 874800

1324

1526

InitMesh: (bp) = 54 x 45 x 45 = 109350

1325

1527

InitMesh: Mesh cutoff (required, used) = 600.000 607.186 Ry

1326

ExtMesh (bp) on 0 = 130 x 129 x 107 = 1794390

1528

ExtMesh (bp) on 0 = 130 x 107 x 96 = 1335360

1327

1529

New grid distribution: 2

1328

1 18: 54 1: 45 1: 45

1329

2 1: 17 1: 45 1: 45

1530

1 18: 54 14: 45 1: 16

1531

2 18: 54 1: 13 1: 16

1532

3 18: 54 1: 13 17: 45

1533

4 1: 17 1: 13 17: 45

1534

5 1: 17 14: 45 1: 16

1535

6 1: 17 1: 13 1: 16

1536

7 18: 54 14: 45 17: 45

1537

8 1: 17 14: 45 17: 45

1330

1538

New grid distribution: 3

1331

1 24: 54 1: 45 1: 45

1332

2 1: 23 1: 45 1: 45

1539

1 1: 23 17: 45 1: 19

1540

2 24: 54 1: 15 1: 19

1541

3 1: 23 16: 45 20: 45

1542

4 24: 54 1: 15 20: 45

1543

5 24: 54 16: 45 1: 19

1544

6 1: 23 1: 15 20: 45

1545

7 24: 54 16: 45 20: 45

1546

8 1: 23 1: 16 1: 19

1333

1547

Setting up quadratic distribution...

1334

ExtMesh (bp) on 0 = 113 x 129 x 129 = 1880433

1335

PhiOnMesh: Number of (b)points on node 0 = 74925

1336

PhiOnMesh: nlist on node 0 = 258091

1548

ExtMesh (bp) on 0 = 113 x 116 x 100 = 1310800

1549

PhiOnMesh: Number of (b)points on node 0 = 18944

1550

PhiOnMesh: nlist on node 0 = 66585

1337

1551

1338

1552

iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)

1339

1553

scf: 1 -465.805930 -465.805930 -465.805930 0.000004 -2.126114 0.000005

1340

1554

1341

1555

SCF Convergence by DM+H criterion

1342

max |DM_out - DM_in| : 0.0000038361

1343

max |H_out - H_in| (eV) : 0.0000049397

1556

max |DM_out - DM_in| : 0.0000039602

1557

max |H_out - H_in| (eV) : 0.0000053367

1344

1558

SCF cycle converged after 1 iterations

1345

1559

1346

1560

Using DM_out to compute the final energy and forces

1350

1564

1351

1565

siesta: Atomic forces (eV/Ang):

1352

1566

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

1353

Tot 0.000000 0.000336 0.000000

1567

Tot 0.000000 0.000335 0.000000

1354

1568

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

1355

1569

Max 0.733338

1356

1570

Res 0.442913 sqrt( Sum f_i^2 / 3N )

1375

1589

outcell: Cell volume (Ang**3) : 235.3780

1376

1590

<dSpData1D:S at geom step 12

1377

1591

<sparsity:sparsity for geom step 12

1378

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 7>

1379

<dData1D:(new from dSpData1D) n=276, refcount: 1>

1592

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7>

1593

<dData1D:(new from dSpData1D) n=69, refcount: 1>

1380

1594

refcount: 1>

1381

1595

new_DM -- step: 13

1382

1596

Re-using DM from previous geometries...

1386

1600

New DM after history re-use:

1387

1601

<dSpData2D:SpM extrapolated using coords

1388

1602

<sparsity:sparsity for geom step 12

1389

nrows_g=23 nrows=12 sparsity=.5217 nnzs=276, refcount: 8>

1390

<dData2D:(temp array for extrapolation) n=276 m=1, refcount: 1>

1603

nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8>

1604

<dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1>

1391

1605

refcount: 1>

1392

1606

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23

1393

1607

New grid distribution: 1

1394

1 1: 60 1: 45 1: 23

1395

2 1: 60 1: 45 24: 45

1608

1 1: 60 1: 23 1: 12

1609

2 1: 60 1: 23 13: 23

1610

3 1: 60 1: 23 24: 34

1611

4 1: 60 1: 23 35: 45

1612

5 1: 60 24: 45 1: 12

1613

6 1: 60 24: 45 13: 23

1614

7 1: 60 24: 45 24: 34

1615

8 1: 60 24: 45 35: 45

1396

1616

1397

1617

InitMesh: MESH = 120 x 90 x 90 = 972000

1398

1618

InitMesh: (bp) = 60 x 45 x 45 = 121500

1399

1619

InitMesh: Mesh cutoff (required, used) = 650.000 677.816 Ry

1400

ExtMesh (bp) on 0 = 148 x 129 x 107 = 2042844

1620

ExtMesh (bp) on 0 = 148 x 107 x 96 = 1520256

1401

1621

New grid distribution: 2

1402

1 21: 60 1: 45 1: 45

1403

2 1: 20 1: 45 1: 45

1622

1 21: 60 14: 45 1: 16

1623

2 21: 60 1: 13 1: 16

1624

3 21: 60 1: 13 17: 45

1625

4 1: 20 1: 13 17: 45

1626

5 1: 20 14: 45 1: 16

1627

6 1: 20 1: 13 1: 16

1628

7 21: 60 14: 45 17: 45

1629

8 1: 20 14: 45 17: 45

1404

1630

New grid distribution: 3

1405

1 27: 60 1: 45 1: 45

1406

2 1: 26 1: 45 1: 45

1631

1 1: 26 17: 45 1: 19

1632

2 27: 60 1: 15 1: 19

1633

3 1: 26 16: 45 20: 45

1634

4 27: 60 1: 15 20: 45

1635

5 27: 60 16: 45 1: 19

1636

6 1: 26 1: 15 20: 45

1637

7 27: 60 16: 45 20: 45

1638

8 1: 26 1: 16 1: 19

1407

1639

Setting up quadratic distribution...

1408

ExtMesh (bp) on 0 = 128 x 129 x 129 = 2130048

1409

PhiOnMesh: Number of (b)points on node 0 = 81000

1410

PhiOnMesh: nlist on node 0 = 282328

1640

ExtMesh (bp) on 0 = 128 x 116 x 100 = 1484800

1641

PhiOnMesh: Number of (b)points on node 0 = 20480

1642

PhiOnMesh: nlist on node 0 = 72824

1411

1643

1412

1644

iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV)

1413

scf: 1 -465.805899 -465.805899 -465.805899 0.000012 -2.126104 0.000005

1645

scf: 1 -465.805899 -465.805899 -465.805899 0.000012 -2.126105 0.000005

1414

1646

1415

1647

SCF Convergence by DM+H criterion

1416

max |DM_out - DM_in| : 0.0000123494

1417

max |H_out - H_in| (eV) : 0.0000053626

1648

max |DM_out - DM_in| : 0.0000123518

1649

max |H_out - H_in| (eV) : 0.0000054225

1418

1650

SCF cycle converged after 1 iterations

1419

1651

1420

1652

Using DM_out to compute the final energy and forces

1426

1658

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

1427

1659

Tot -0.000000 -0.000566 0.000000

1428

1660

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

1429

Max 0.734466

1430

Res 0.443006 sqrt( Sum f_i^2 / 3N )

1661

Max 0.734468

1662

Res 0.443007 sqrt( Sum f_i^2 / 3N )

1431

1663

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

1432

Max 0.734466 constrained

1664

Max 0.734468 constrained

1433

1665

1434

Stress-tensor-Voigt (kbar): -7.17 -2.63 -0.11 -0.00 0.00 -0.00

1666

Stress-tensor-Voigt (kbar): -7.17 -2.63 -0.11 0.00 0.00 0.00

1435

1667

(Free)E + p*V (eV/cell) -465.3204

1436

1668

Target enthalpy (eV/cell) -465.8059

1437

1669

1438

1670

siesta: Program's energy decomposition (eV):

1439

siesta: Ebs = -104.323851

1671

siesta: Ebs = -104.323850

1440

1672

siesta: Eions = 815.854478

1441

1673

siesta: Ena = 175.154321

1442

siesta: Ekin = 353.636900

1443

siesta: Enl = -63.030718

1674

siesta: Ekin = 353.636901

1675

siesta: Enl = -63.030717

1444

1676

siesta: Eso = 0.000000

1445

1677

siesta: Eldau = 0.000000

1446

1678

siesta: DEna = -3.294014

1457

1689

siesta: FreeEng = -465.805899

1458

1690

1459

1691

siesta: Final energy (eV):

1460

siesta: Band Struct. = -104.323851

1461

siesta: Kinetic = 353.636900

1462

siesta: Hartree = 385.081301

1692

siesta: Band Struct. = -104.323850

1693

siesta: Kinetic = 353.636901

1694

siesta: Hartree = 385.081304

1463

1695

siesta: Eldau = 0.000000

1464

1696

siesta: Eso = 0.000000

1465

1697

siesta: Ext. field = 0.000000

1466

1698

siesta: Exch.-corr. = -113.171642

1467

siesta: Ion-electron = -1079.840423

1468

siesta: Ion-ion = -11.512035

1699

siesta: Ion-electron = -1079.840427

1700

siesta: Ion-ion = -11.512034

1469

1701

siesta: Ekinion = 0.000000

1470

1702

siesta: Total = -465.805899

1471

siesta: Fermi = -2.126104

1703

siesta: Fermi = -2.126105

1472

1704

1473

1705

siesta: Atomic forces (eV/Ang):

1474

siesta: 1 -0.000000 -0.734466 0.000000

1475

siesta: 2 0.691935 0.366950 -0.000000

1476

siesta: 3 -0.691935 0.366950 -0.000000

1706

siesta: 1 0.000000 -0.734468 0.000000

1707

siesta: 2 0.691935 0.366951 -0.000000

1708

siesta: 3 -0.691935 0.366951 -0.000000

1477

1709

siesta: ----------------------------------------

1478

1710

siesta: Tot -0.000000 -0.000566 0.000000

1479

1711

1480

1712

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

1481

siesta: -0.004477 0.000000 -0.000000

1482

siesta: -0.000000 -0.001644 -0.000000

1483

siesta: -0.000000 0.000000 -0.000067

1713

siesta: -0.004477 0.000000 0.000000

1714

siesta: 0.000000 -0.001644 -0.000000

1715

siesta: 0.000000 0.000000 -0.000067

1484

1716

1485

1717

siesta: Cell volume = 235.378012 Ang**3

1486

1718

1488

1720

siesta: Solid Molecule Units

1489

1721

siesta: 0.00002247 -0.00000033 Ry/Bohr**3

1490

1722

siesta: 0.00206266 -0.00003025 eV/Ang**3

1491

siesta: 3.30478266 -0.04846630 kBar

1492

(Free)E+ p_basis*V_orbitals = -465.220732

1493

(Free)Eharris+ p_basis*V_orbitals = -465.220732

1723

siesta: 3.30478508 -0.04846837 kBar

1724

(Free)E+ p_basis*V_orbitals = -465.220731

1725

(Free)Eharris+ p_basis*V_orbitals = -465.220731

1494

1726

1495

siesta: Electric dipole (a.u.) = 0.000000 0.557159 0.000000

1496

siesta: Electric dipole (Debye) = 0.000000 1.416158 0.000000

1497

>> End of run: 28-MAR-2017 14:41:24

1727

siesta: Electric dipole (a.u.) = -0.000000 0.557159 0.000000

1728

siesta: Electric dipole (Debye) = -0.000000 1.416158 0.000000

1729

>> End of run: 4-JUL-2017 8:28:53

1730

Job completed

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