~nickpapior/siesta/mixing

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

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

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

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 4 nodes in parallel

>> Start of run: 18-AUG-2016 8:43:55

* Running on 8 nodes in parallel

>> Start of run: 2-JUL-2017 11:41:33

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

Species number: 1 Atomic number: 12 Label: Mg

425

redata: Recompute H after scf cycle = F

426

redata: Mix DM in first SCF step = T

427

redata: Write Pulay info on disk = F

428

redata: Discard 1st Pulay DM after kick = F

429

428

redata: New DM Mixing Weight = 0.1000

430

429

redata: New DM Occupancy tolerance = 0.000000000001

431

430

redata: No kicks to SCF

433

432

redata: Require Harris convergence for SCF = F

434

433

redata: Harris energy tolerance for SCF = 0.000100 eV

435

434

redata: Require DM convergence for SCF = T

436

redata: DM tolerance for SCF = 0.001000

435

redata: DM tolerance for SCF = 0.0010

436

redata: Require EDM convergence for SCF = F

437

redata: EDM tolerance for SCF = 0.001000 eV

437

438

redata: Require H convergence for SCF = T

438

439

redata: Hamiltonian tolerance for SCF = 0.001000 eV

439

440

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

454

455

redata: Parrinello-Rahman mass = 1360.5800 eV/fs**2

455

456

redata: Target Pressure = 0.0624 eV/Ang**3

456

457

mix.SCF: Broyden mixing = Broyden

457

mix.SCF: History steps = 3

458

mix.SCF: History steps = 4

458

459

mix.SCF: Jacobian weight = 0.100000

459

460

mix.SCF: Weight prime = 0.100000

460

redata: Save data in SIESTA.nc = F

461

redata: Save all siesta data in one NC = F

461

462

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

462

463

464

%block SCF.Mixers

464

Broyden

465

Broyden

465

466

%endblock SCF.Mixers

466

467

468

%block SCF.Mixer.Broyden

472

473

weight 0.1000

473

474

weight.linear 0.1000

474

475

history 4

475

restart 0

476

restart.save 1

477

478

# Continuation options

479

476

%endblock SCF.Mixer.Broyden

480

477

481

478

DM_history_depth set to zero for 'Harris' run

483

480

Total number of electrons: 48.000000

484

481

Total ionic charge: 48.000000

485

482

486

* ProcessorY, Blocksize: 2 9

487

488

489

* Orbital distribution balance (max,min): 9 7

483

* ProcessorY, Blocksize: 2 4

484

485

486

* Orbital distribution balance (max,min): 6 4

490

487

491

488

Kpoints in: 1 . Kpoints trimmed: 1

492

489

525

522

Folding of H and S is implicitly performed

526

523

<dSpData1D:S at geom step 1

527

524

<sparsity:sparsity for geom step 1

528

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

529

<dData1D:(new from dSpData1D) n=306, refcount: 1>

525

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

526

<dData1D:(new from dSpData1D) n=204, refcount: 1>

530

527

refcount: 1>

531

New_DM. Step: 1

528

new_DM -- step: 1

532

529

Initializing Density Matrix...

533

DM after filling with atomic data:

534

<dSpData2D:(DM initialized from atoms)

530

DM filled with atomic data:

531

<dSpData2D:DM initialized from atoms

535

532

<sparsity:sparsity for geom step 1

536

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

537

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

533

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

534

<dData2D:DM n=204 m=1, refcount: 1>

538

535

refcount: 1>

536

539

537

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.58964258

538

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

540

539

New grid distribution: 1

541

1 1: 12 1: 6 1: 6

542

2 1: 12 1: 6 7: 12

543

3 1: 12 7: 12 1: 6

544

4 1: 12 7: 12 7: 12

540

1 1: 12 1: 6 1: 3

541

2 1: 12 1: 6 4: 6

542

3 1: 12 1: 6 7: 9

543

4 1: 12 1: 6 10: 12

544

5 1: 12 7: 12 1: 3

545

6 1: 12 7: 12 4: 6

546

7 1: 12 7: 12 7: 9

547

8 1: 12 7: 12 10: 12

545

548

546

549

InitMesh: MESH = 24 x 24 x 24 = 13824

547

550

InitMesh: (bp) = 12 x 12 x 12 = 1728

548

551

InitMesh: Mesh cutoff (required, used) = 50.000 63.482 Ry

549

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

552

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

550

553

New grid distribution: 2

551

1 1: 12 1: 6 1: 6

552

2 1: 12 1: 6 7: 12

553

3 1: 12 7: 12 1: 6

554

4 1: 12 7: 12 7: 12

554

1 6: 12 1: 6 1: 6

555

2 7: 12 7: 12 1: 6

556

3 1: 6 1: 6 7: 12

557

4 1: 5 1: 6 1: 6

558

5 7: 12 1: 6 7: 12

559

6 1: 6 7: 12 1: 6

560

7 1: 7 7: 12 7: 12

561

8 8: 12 7: 12 7: 12

555

562

New grid distribution: 3

556

1 1: 12 1: 6 1: 6

557

2 1: 12 1: 6 7: 12

558

3 1: 12 7: 12 1: 6

559

4 1: 12 7: 12 7: 12

563

1 1: 6 7: 12 7: 12

564

2 7: 12 1: 6 1: 6

565

3 7: 12 1: 6 7: 12

566

4 7: 12 7: 12 1: 6

567

5 1: 6 1: 6 7: 12

568

6 1: 6 1: 6 1: 6

569

7 7: 12 7: 12 7: 12

570

8 1: 6 7: 12 1: 6

560

571

Setting up quadratic distribution...

561

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

562

PhiOnMesh: Number of (b)points on node 0 = 432

563

PhiOnMesh: nlist on node 0 = 9991

564

rdiag-debug: Node=1, lwork= 5744>= lworkq= 5742, liwork= 204>= liworkq= 204

565

rdiag-debug: Node=2, lwork= 5744>= lworkq= 5742, liwork= 204>= liworkq= 204

566

rdiag-debug: Node=3, lwork= 5744>= lworkq= 5742, liwork= 204>= liworkq= 204

567

rdiag-debug: Node=0, lwork= 5744>= lworkq= 5742, liwork= 204>= liworkq= 204

572

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

573

PhiOnMesh: Number of (b)points on node 0 = 252

574

PhiOnMesh: nlist on node 0 = 5554

568

575

569

576

stepf: Fermi-Dirac step function

570

577

571

578

siesta: Program's energy decomposition (eV):

572

siesta: Ebs = -718.671412

579

siesta: Ebs = -718.671408

573

580

siesta: Eions = 5228.674091

574

581

siesta: Ena = 1092.429444

575

582

siesta: Ekin = 2069.792750

576

583

siesta: Enl = -254.036133

577

584

siesta: Eso = 0.000000

578

585

siesta: Eldau = 0.000000

579

siesta: DEna = 15.961140

586

siesta: DEna = 15.961139

580

587

siesta: DUscf = 0.158223

581

588

siesta: DUext = 0.000000

582

589

siesta: Exc = -679.402766

585

592

siesta: Emeta = 0.000000

586

593

siesta: Emolmec = 0.000000

587

594

siesta: Ekinion = 0.000000

588

siesta: Eharris = -2966.596232

595

siesta: Eharris = -2966.596231

589

596

siesta: Etot = -2983.771434

590

597

siesta: FreeEng = -2983.771434

591

598

592

siesta: Eharris(eV) = -2966.596232

593

594

595

siesta: Eharris(eV) = -2966.596232

596

597

timer: Routine,Calls,Time,% = IterSCF 1 0.020 2.49

599

siesta: Eharris(eV) = -2966.596231

600

601

602

siesta: Eharris(eV) = -2966.596231

603

604

timer: Routine,Calls,Time,% = IterSCF 1 0.015 2.53

605

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

606

Geom step, scf iteration, dmax: 1 1 1.795009

598

607

599

608

Using DM_out to compute the final energy and forces

609

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

600

610

601

611

siesta: E_KS - E_eggbox = -2945.6640

602

612

603

613

siesta: Atomic forces (eV/Ang):

604

614

1 0.000000 -0.000000 0.000000

605

615

2 -0.000000 0.000000 0.000000

606

3 -0.000000 0.000000 0.000000

607

4 -0.000000 -0.000000 -0.000000

608

5 2.998821 -6.707247 0.000000

609

6 -0.000000 4.024012 -6.147146

610

7 -2.998821 2.683234 6.147146

611

8 -2.998821 6.707247 0.000000

612

9 -0.000000 -4.024012 6.147146

613

10 2.998821 -2.683234 -6.147146

616

3 -0.000001 0.000001 -0.000001

617

4 0.000001 -0.000001 0.000001

618

5 2.998821 -6.707248 -0.000000

619

6 0.000000 4.024012 -6.147148

620

7 -2.998820 2.683234 6.147148

621

8 -2.998821 6.707248 0.000000

622

9 -0.000000 -4.024012 6.147148

623

10 2.998820 -2.683234 -6.147148

614

624

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

615

625

Tot -0.000000 -0.000000 -0.000000

616

626

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

617

Max 6.707247

618

Res 3.285729 sqrt( Sum f_i^2 / 3N )

627

Max 6.707248

628

Res 3.285730 sqrt( Sum f_i^2 / 3N )

619

629

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

620

Max 6.707247 constrained

630

Max 6.707248 constrained

621

631

622

632

Stress-tensor-Voigt (kbar): 720.98 465.34 428.84 142.85 41.81 93.51

623

633

(Free)E + p*V (eV/cell) -2976.9707

628

638

0.089162 0.290438 0.026096

629

639

0.058367 0.026096 0.267657

630

640

631

siesta: Pressure (static): -538.38541830 kBar

641

siesta: Pressure (static): -538.38539039 kBar

632

642

633

643

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

634

644

0.449996 0.089162 0.058367

635

645

0.089162 0.290438 0.026096

636

646

0.058367 0.026096 0.267657

637

647

638

siesta: Pressure (total): -538.38541830 kBar

648

siesta: Pressure (total): -538.38539039 kBar

639

649

640

650

siesta: E_kin PR = 5.259 K

641

651

668

678

Folding of H and S is implicitly performed

669

679

<dSpData1D:S at geom step 2

670

680

<sparsity:sparsity for geom step 2

671

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

672

<dData1D:(new from dSpData1D) n=306, refcount: 1>

681

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

682

<dData1D:(new from dSpData1D) n=204, refcount: 1>

673

683

refcount: 1>

674

New_DM. Step: 2

684

new_DM -- step: 2

675

685

Initializing Density Matrix...

676

DM after filling with atomic data:

677

<dSpData2D:(DM initialized from atoms)

686

DM filled with atomic data:

687

<dSpData2D:DM initialized from atoms

678

688

<sparsity:sparsity for geom step 2

679

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

680

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

689

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

690

<dData2D:DM n=204 m=1, refcount: 1>

681

691

refcount: 1>

692

682

693

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.58990828

694

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

683

695

New grid distribution: 1

684

1 1: 12 1: 6 1: 6

685

2 1: 12 1: 6 7: 12

686

3 1: 12 7: 12 1: 6

687

4 1: 12 7: 12 7: 12

696

1 1: 12 1: 6 1: 3

697

2 1: 12 1: 6 4: 6

698

3 1: 12 1: 6 7: 9

699

4 1: 12 1: 6 10: 12

700

5 1: 12 7: 12 1: 3

701

6 1: 12 7: 12 4: 6

702

7 1: 12 7: 12 7: 9

703

8 1: 12 7: 12 10: 12

688

704

689

705

InitMesh: MESH = 24 x 24 x 24 = 13824

690

706

InitMesh: (bp) = 12 x 12 x 12 = 1728

691

707

InitMesh: Mesh cutoff (required, used) = 50.000 63.484 Ry

692

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

708

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

693

709

New grid distribution: 2

694

1 1: 12 1: 6 1: 6

695

2 1: 12 1: 6 7: 12

696

3 1: 12 7: 12 1: 6

697

4 1: 12 7: 12 7: 12

710

1 6: 12 1: 6 1: 6

711

2 7: 12 7: 12 1: 6

712

3 1: 6 1: 6 7: 12

713

4 1: 5 1: 6 1: 6

714

5 7: 12 1: 6 7: 12

715

6 1: 6 7: 12 1: 6

716

7 1: 7 7: 12 7: 12

717

8 8: 12 7: 12 7: 12

698

718

New grid distribution: 3

699

1 1: 12 1: 6 1: 6

700

2 1: 12 1: 6 7: 12

701

3 1: 12 7: 12 1: 6

702

4 1: 12 7: 12 7: 12

719

1 1: 6 7: 12 7: 12

720

2 7: 12 1: 6 1: 6

721

3 7: 12 1: 6 7: 12

722

4 7: 12 7: 12 1: 6

723

5 1: 6 1: 6 7: 12

724

6 1: 6 1: 6 1: 6

725

7 7: 12 7: 12 7: 12

726

8 1: 6 7: 12 1: 6

703

727

Setting up quadratic distribution...

704

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

705

PhiOnMesh: Number of (b)points on node 0 = 432

706

PhiOnMesh: nlist on node 0 = 9991

707

708

siesta: Eharris(eV) = -2966.604740

709

710

711

siesta: Eharris(eV) = -2966.604740

712

728

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

729

PhiOnMesh: Number of (b)points on node 0 = 252

730

PhiOnMesh: nlist on node 0 = 5554

731

732

siesta: Eharris(eV) = -2966.604744

733

734

735

siesta: Eharris(eV) = -2966.604744

736

737

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

738

Geom step, scf iteration, dmax: 2 1 1.795020

713

739

714

740

Using DM_out to compute the final energy and forces

741

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

715

742

716

743

siesta: Atomic forces (eV/Ang):

717

744

1 0.000000 -0.000000 0.000000

718

745

2 -0.000000 0.000000 0.000000

719

3 -0.000000 0.000000 0.000000

720

4 -0.000000 -0.000000 -0.000000

721

5 2.995559 -6.699949 0.000000

722

6 -0.000000 4.019634 -6.140459

723

7 -2.995559 2.680315 6.140459

746

3 0.000000 -0.000001 0.000000

747

4 -0.000000 0.000001 -0.000000

748

5 2.995559 -6.699949 -0.000000

749

6 0.000000 4.019634 -6.140457

750

7 -2.995559 2.680314 6.140458

724

751

8 -2.995559 6.699949 0.000000

725

9 -0.000000 -4.019634 6.140459

726

10 2.995559 -2.680315 -6.140459

752

9 -0.000000 -4.019634 6.140457

753

10 2.995559 -2.680314 -6.140458

727

754

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

728

755

Tot -0.000000 -0.000000 -0.000000

729

756

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

730

757

Max 6.699949

731

Res 3.282155 sqrt( Sum f_i^2 / 3N )

758

Res 3.282154 sqrt( Sum f_i^2 / 3N )

732

759

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

733

760

Max 6.699949 constrained

734

761

741

768

0.089117 0.290428 0.026083

742

769

0.058337 0.026083 0.267658

743

770

744

siesta: Pressure (static): -538.33220100 kBar

771

siesta: Pressure (static): -538.33225658 kBar

745

772

746

773

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

747

774

0.449905 0.089117 0.058337

748

775

0.089117 0.290428 0.026083

749

776

0.058337 0.026083 0.267658

750

777

751

siesta: Pressure (total): -538.33220100 kBar

778

siesta: Pressure (total): -538.33225658 kBar

752

779

753

780

siesta: E_kin PR = 47.320 K

754

781

808

Folding of H and S is implicitly performed

782

809

<dSpData1D:S at geom step 3

783

810

<sparsity:sparsity for geom step 3

784

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

785

<dData1D:(new from dSpData1D) n=306, refcount: 1>

811

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

812

<dData1D:(new from dSpData1D) n=204, refcount: 1>

786

813

refcount: 1>

787

New_DM. Step: 3

814

new_DM -- step: 3

788

815

Initializing Density Matrix...

789

DM after filling with atomic data:

790

<dSpData2D:(DM initialized from atoms)

816

DM filled with atomic data:

817

<dSpData2D:DM initialized from atoms

791

818

<sparsity:sparsity for geom step 3

792

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

793

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

819

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

820

<dData2D:DM n=204 m=1, refcount: 1>

794

821

refcount: 1>

822

795

823

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59043989

824

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

796

825

New grid distribution: 1

797

1 1: 12 1: 6 1: 6

798

2 1: 12 1: 6 7: 12

799

3 1: 12 7: 12 1: 6

800

4 1: 12 7: 12 7: 12

826

1 1: 12 1: 6 1: 3

827

2 1: 12 1: 6 4: 6

828

3 1: 12 1: 6 7: 9

829

4 1: 12 1: 6 10: 12

830

5 1: 12 7: 12 1: 3

831

6 1: 12 7: 12 4: 6

832

7 1: 12 7: 12 7: 9

833

8 1: 12 7: 12 10: 12

801

834

802

835

InitMesh: MESH = 24 x 24 x 24 = 13824

803

836

InitMesh: (bp) = 12 x 12 x 12 = 1728

804

837

InitMesh: Mesh cutoff (required, used) = 50.000 63.487 Ry

805

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

838

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

806

839

New grid distribution: 2

807

1 1: 12 1: 6 1: 6

808

2 1: 12 1: 6 7: 12

809

3 1: 12 7: 12 1: 6

810

4 1: 12 7: 12 7: 12

840

1 6: 12 1: 6 1: 6

841

2 7: 12 7: 12 1: 6

842

3 1: 6 1: 6 7: 12

843

4 1: 5 1: 6 1: 6

844

5 7: 12 1: 6 7: 12

845

6 1: 6 7: 12 1: 6

846

7 1: 7 7: 12 7: 12

847

8 8: 12 7: 12 7: 12

811

848

New grid distribution: 3

812

1 1: 12 1: 6 1: 6

813

2 1: 12 1: 6 7: 12

814

3 1: 12 7: 12 1: 6

815

4 1: 12 7: 12 7: 12

849

1 1: 6 7: 12 7: 12

850

2 7: 12 1: 6 1: 6

851

3 7: 12 1: 6 7: 12

852

4 7: 12 7: 12 1: 6

853

5 1: 6 1: 6 7: 12

854

6 1: 6 1: 6 1: 6

855

7 7: 12 7: 12 7: 12

856

8 1: 6 7: 12 1: 6

816

857

Setting up quadratic distribution...

817

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

818

PhiOnMesh: Number of (b)points on node 0 = 432

819

PhiOnMesh: nlist on node 0 = 10003

820

821

siesta: Eharris(eV) = -2966.630710

822

823

824

siesta: Eharris(eV) = -2966.630710

825

858

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

859

PhiOnMesh: Number of (b)points on node 0 = 252

860

PhiOnMesh: nlist on node 0 = 5566

861

862

siesta: Eharris(eV) = -2966.630707

863

864

865

siesta: Eharris(eV) = -2966.630707

866

867

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

868

Geom step, scf iteration, dmax: 3 1 1.795026

826

869

827

870

Using DM_out to compute the final energy and forces

871

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

828

872

829

873

siesta: Atomic forces (eV/Ang):

830

874

1 0.000000 -0.000000 0.000000

831

875

2 -0.000000 0.000000 0.000000

832

3 -0.000000 0.000000 0.000000

833

4 -0.000000 -0.000000 -0.000000

834

5 2.984218 -6.674585 0.000000

835

6 -0.000000 4.004417 -6.117212

836

7 -2.984218 2.670168 6.117212

837

8 -2.984218 6.674585 0.000000

838

9 -0.000000 -4.004417 6.117212

839

10 2.984218 -2.670168 -6.117212

876

3 0.000000 -0.000001 -0.000000

877

4 -0.000000 0.000001 0.000000

878

5 2.984218 -6.674584 0.000000

879

6 -0.000001 4.004418 -6.117212

880

7 -2.984218 2.670167 6.117212

881

8 -2.984218 6.674584 -0.000000

882

9 0.000001 -4.004418 6.117212

883

10 2.984218 -2.670167 -6.117212

840

884

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

841

885

Tot -0.000000 -0.000000 -0.000000

842

886

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

843

Max 6.674585

887

Max 6.674584

844

888

Res 3.269729 sqrt( Sum f_i^2 / 3N )

845

889

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

846

Max 6.674585 constrained

890

Max 6.674584 constrained

847

891

848

892

Stress-tensor-Voigt (kbar): 721.17 466.44 430.07 142.34 41.66 93.18

849

893

(Free)E + p*V (eV/cell) -2977.0239

854

898

0.088811 0.291203 0.025993

855

899

0.058137 0.025993 0.268511

856

900

857

siesta: Pressure (static): -539.32251656 kBar

901

siesta: Pressure (static): -539.32250107 kBar

858

902

859

903

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

860

904

0.450111 0.088843 0.058158

861

905

0.088843 0.291124 0.026003

862

906

0.058158 0.026003 0.268424

863

907

864

siesta: Pressure (total): -539.22328439 kBar

908

siesta: Pressure (total): -539.22326890 kBar

865

909

866

910

siesta: E_kin PR = 131.501 K

867

911

894

938

Folding of H and S is implicitly performed

895

939

<dSpData1D:S at geom step 4

896

940

<sparsity:sparsity for geom step 4

897

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

898

<dData1D:(new from dSpData1D) n=306, refcount: 1>

941

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

942

<dData1D:(new from dSpData1D) n=204, refcount: 1>

899

943

refcount: 1>

900

New_DM. Step: 4

944

new_DM -- step: 4

901

945

Initializing Density Matrix...

902

DM after filling with atomic data:

903

<dSpData2D:(DM initialized from atoms)

946

DM filled with atomic data:

947

<dSpData2D:DM initialized from atoms

904

948

<sparsity:sparsity for geom step 4

905

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

906

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

949

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

950

<dData2D:DM n=204 m=1, refcount: 1>

907

951

refcount: 1>

952

908

953

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59123844

954

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

909

955

New grid distribution: 1

910

1 1: 12 1: 6 1: 6

911

2 1: 12 1: 6 7: 12

912

3 1: 12 7: 12 1: 6

913

4 1: 12 7: 12 7: 12

956

1 1: 12 1: 6 1: 3

957

2 1: 12 1: 6 4: 6

958

3 1: 12 1: 6 7: 9

959

4 1: 12 1: 6 10: 12

960

5 1: 12 7: 12 1: 3

961

6 1: 12 7: 12 4: 6

962

7 1: 12 7: 12 7: 9

963

8 1: 12 7: 12 10: 12

914

964

915

965

InitMesh: MESH = 24 x 24 x 24 = 13824

916

966

InitMesh: (bp) = 12 x 12 x 12 = 1728

917

967

InitMesh: Mesh cutoff (required, used) = 50.000 63.492 Ry

918

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

968

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

919

969

New grid distribution: 2

920

1 1: 12 1: 6 1: 6

921

2 1: 12 1: 6 7: 12

922

3 1: 12 7: 12 1: 6

923

4 1: 12 7: 12 7: 12

970

1 6: 12 1: 6 1: 6

971

2 7: 12 7: 12 1: 6

972

3 1: 6 1: 6 7: 12

973

4 1: 5 1: 6 1: 6

974

5 7: 12 1: 6 7: 12

975

6 1: 6 7: 12 1: 6

976

7 1: 7 7: 12 7: 12

977

8 8: 12 7: 12 7: 12

924

978

New grid distribution: 3

925

1 1: 12 1: 6 1: 6

926

2 1: 12 1: 6 7: 12

927

3 1: 12 7: 12 1: 6

928

4 1: 12 7: 12 7: 12

979

1 1: 6 7: 12 7: 12

980

2 7: 12 1: 6 1: 6

981

3 7: 12 1: 6 7: 12

982

4 7: 12 7: 12 1: 6

983

5 1: 6 1: 6 7: 12

984

6 1: 6 1: 6 1: 6

985

7 7: 12 7: 12 7: 12

986

8 1: 6 7: 12 1: 6

929

987

Setting up quadratic distribution...

930

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

931

PhiOnMesh: Number of (b)points on node 0 = 432

932

PhiOnMesh: nlist on node 0 = 10003

933

934

siesta: Eharris(eV) = -2966.673907

935

936

937

siesta: Eharris(eV) = -2966.673907

938

988

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

989

PhiOnMesh: Number of (b)points on node 0 = 252

990

PhiOnMesh: nlist on node 0 = 5566

991

992

siesta: Eharris(eV) = -2966.673907

993

994

995

siesta: Eharris(eV) = -2966.673907

996

997

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

998

Geom step, scf iteration, dmax: 4 1 1.795029

939

999

940

1000

Using DM_out to compute the final energy and forces

1001

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

941

1002

942

1003

siesta: Atomic forces (eV/Ang):

943

1004

1 0.000000 -0.000000 0.000000

944

1005

2 -0.000000 0.000000 0.000000

945

3 -0.000000 -0.000000 0.000000

946

4 -0.000000 -0.000000 -0.000000

947

5 2.964988 -6.631575 0.000000

948

6 -0.000000 3.978613 -6.077794

949

7 -2.964988 2.652962 6.077794

950

8 -2.964988 6.631575 0.000000

951

9 -0.000000 -3.978613 6.077794

952

10 2.964988 -2.652962 -6.077794

1006

3 -0.000000 0.000000 0.000001

1007

4 0.000000 -0.000000 -0.000001

1008

5 2.964990 -6.631576 -0.000001

1009

6 0.000000 3.978613 -6.077795

1010

7 -2.964990 2.652962 6.077794

1011

8 -2.964990 6.631576 0.000001

1012

9 -0.000000 -3.978613 6.077795

1013

10 2.964990 -2.652962 -6.077794

953

1014

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

954

1015

Tot -0.000000 -0.000000 -0.000000

955

1016

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

956

Max 6.631575

957

Res 3.248659 sqrt( Sum f_i^2 / 3N )

1017

Max 6.631576

1018

Res 3.248660 sqrt( Sum f_i^2 / 3N )

958

1019

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

959

Max 6.631575 constrained

1020

Max 6.631576 constrained

960

1021

961

1022

Stress-tensor-Voigt (kbar): 722.05 468.69 432.51 141.58 41.44 92.68

962

1023

(Free)E + p*V (eV/cell) -2977.1415

967

1028

0.088238 0.292843 0.025825

968

1029

0.057762 0.025825 0.270297

969

1030

970

siesta: Pressure (static): -541.48173166 kBar

1031

siesta: Pressure (static): -541.48171580 kBar

971

1032

972

1033

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

973

1034

0.450665 0.088367 0.057846

974

1035

0.088367 0.292530 0.025863

975

1036

0.057846 0.025863 0.269951

976

1037

977

siesta: Pressure (total): -541.08562436 kBar

1038

siesta: Pressure (total): -541.08560853 kBar

978

1039

979

1040

siesta: E_kin PR = 258.163 K

980

1041

1007

1068

Folding of H and S is implicitly performed

1008

1069

<dSpData1D:S at geom step 5

1009

1070

<sparsity:sparsity for geom step 5

1010

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

1011

<dData1D:(new from dSpData1D) n=306, refcount: 1>

1071

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

1072

<dData1D:(new from dSpData1D) n=204, refcount: 1>

1012

1073

refcount: 1>

1013

New_DM. Step: 5

1074

new_DM -- step: 5

1014

1075

Initializing Density Matrix...

1015

DM after filling with atomic data:

1016

<dSpData2D:(DM initialized from atoms)

1076

DM filled with atomic data:

1077

<dSpData2D:DM initialized from atoms

1017

1078

<sparsity:sparsity for geom step 5

1018

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

1019

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

1079

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

1080

<dData2D:DM n=204 m=1, refcount: 1>

1020

1081

refcount: 1>

1082

1021

1083

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59230592

1084

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

1022

1085

New grid distribution: 1

1023

1 1: 12 1: 6 1: 6

1024

2 1: 12 1: 6 7: 12

1025

3 1: 12 7: 12 1: 6

1026

4 1: 12 7: 12 7: 12

1086

1 1: 12 1: 6 1: 3

1087

2 1: 12 1: 6 4: 6

1088

3 1: 12 1: 6 7: 9

1089

4 1: 12 1: 6 10: 12

1090

5 1: 12 7: 12 1: 3

1091

6 1: 12 7: 12 4: 6

1092

7 1: 12 7: 12 7: 9

1093

8 1: 12 7: 12 10: 12

1027

1094

1028

1095

InitMesh: MESH = 24 x 24 x 24 = 13824

1029

1096

InitMesh: (bp) = 12 x 12 x 12 = 1728

1030

1097

InitMesh: Mesh cutoff (required, used) = 50.000 63.499 Ry

1031

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

1098

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

1032

1099

New grid distribution: 2

1033

1 1: 12 1: 6 1: 6

1034

2 1: 12 1: 6 7: 12

1035

3 1: 12 7: 12 1: 6

1036

4 1: 12 7: 12 7: 12

1100

1 6: 12 1: 6 1: 6

1101

2 7: 12 7: 12 1: 6

1102

3 1: 6 1: 6 7: 12

1103

4 1: 5 1: 6 1: 6

1104

5 7: 12 1: 6 7: 12

1105

6 1: 6 7: 12 1: 6

1106

7 1: 7 7: 12 7: 12

1107

8 8: 12 7: 12 7: 12

1037

1108

New grid distribution: 3

1038

1 1: 12 1: 6 1: 6

1039

2 1: 12 1: 6 7: 12

1040

3 1: 12 7: 12 1: 6

1041

4 1: 12 7: 12 7: 12

1109

1 1: 6 7: 12 7: 12

1110

2 7: 12 1: 6 1: 6

1111

3 7: 12 1: 6 7: 12

1112

4 7: 12 7: 12 1: 6

1113

5 1: 6 1: 6 7: 12

1114

6 1: 6 1: 6 1: 6

1115

7 7: 12 7: 12 7: 12

1116

8 1: 6 7: 12 1: 6

1042

1117

Setting up quadratic distribution...

1043

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

1044

PhiOnMesh: Number of (b)points on node 0 = 432

1045

PhiOnMesh: nlist on node 0 = 10004

1046

1047

siesta: Eharris(eV) = -2966.734047

1048

1049

1050

siesta: Eharris(eV) = -2966.734047

1051

1118

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

1119

PhiOnMesh: Number of (b)points on node 0 = 252

1120

PhiOnMesh: nlist on node 0 = 5567

1121

1122

siesta: Eharris(eV) = -2966.734043

1123

1124

1125

siesta: Eharris(eV) = -2966.734043

1126

1127

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

1128

Geom step, scf iteration, dmax: 5 1 1.795030

1052

1129

1053

1130

Using DM_out to compute the final energy and forces

1131

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

1054

1132

1055

1133

siesta: Atomic forces (eV/Ang):

1056

1134

1 0.000000 -0.000000 0.000000

1057

1135

2 -0.000000 0.000000 0.000000

1058

3 -0.000000 -0.000000 0.000000

1059

4 -0.000000 -0.000000 -0.000000

1136

3 -0.000000 0.000000 -0.000001

1137

4 0.000000 -0.000000 0.000001

1060

1138

5 2.938079 -6.571388 0.000000

1061

6 -0.000000 3.942504 -6.022633

1139

6 0.000000 3.942504 -6.022632

1062

1140

7 -2.938079 2.628884 6.022633

1063

8 -2.938079 6.571388 0.000000

1064

9 -0.000000 -3.942504 6.022633

1141

8 -2.938079 6.571388 -0.000000

1142

9 -0.000000 -3.942504 6.022632

1065

1143

10 2.938079 -2.628884 -6.022633

1066

1144

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

1067

Tot -0.000000 0.000000 -0.000000

1145

Tot -0.000000 -0.000000 -0.000000

1068

1146

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

1069

1147

Max 6.571388

1070

1148

Res 3.219175 sqrt( Sum f_i^2 / 3N )

1080

1158

0.087450 0.295202 0.025595

1081

1159

0.057246 0.025595 0.272858

1082

1160

1083

siesta: Pressure (static): -544.61606876 kBar

1161

siesta: Pressure (static): -544.61607298 kBar

1084

1162

1085

1163

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

1086

1164

0.451511 0.087739 0.057435

1087

1165

0.087739 0.294500 0.025679

1088

1166

0.057435 0.025679 0.272082

1089

1167

1090

siesta: Pressure (total): -543.72809567 kBar

1168

siesta: Pressure (total): -543.72809990 kBar

1091

1169

1092

1170

siesta: E_kin PR = 427.980 K

1093

1171

1120

1198

Folding of H and S is implicitly performed

1121

1199

<dSpData1D:S at geom step 6

1122

1200

<sparsity:sparsity for geom step 6

1123

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

1124

<dData1D:(new from dSpData1D) n=306, refcount: 1>

1201

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

1202

<dData1D:(new from dSpData1D) n=204, refcount: 1>

1125

1203

refcount: 1>

1126

New_DM. Step: 6

1204

new_DM -- step: 6

1127

1205

Initializing Density Matrix...

1128

DM after filling with atomic data:

1129

<dSpData2D:(DM initialized from atoms)

1206

DM filled with atomic data:

1207

<dSpData2D:DM initialized from atoms

1130

1208

<sparsity:sparsity for geom step 6

1131

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

1132

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

1209

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

1210

<dData2D:DM n=204 m=1, refcount: 1>

1133

1211

refcount: 1>

1212

1134

1213

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59364513

1214

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

1135

1215

New grid distribution: 1

1136

1 1: 12 1: 6 1: 6

1137

2 1: 12 1: 6 7: 12

1138

3 1: 12 7: 12 1: 6

1139

4 1: 12 7: 12 7: 12

1216

1 1: 12 1: 6 1: 3

1217

2 1: 12 1: 6 4: 6

1218

3 1: 12 1: 6 7: 9

1219

4 1: 12 1: 6 10: 12

1220

5 1: 12 7: 12 1: 3

1221

6 1: 12 7: 12 4: 6

1222

7 1: 12 7: 12 7: 9

1223

8 1: 12 7: 12 10: 12

1140

1224

1141

1225

InitMesh: MESH = 24 x 24 x 24 = 13824

1142

1226

InitMesh: (bp) = 12 x 12 x 12 = 1728

1143

1227

InitMesh: Mesh cutoff (required, used) = 50.000 63.507 Ry

1144

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

1228

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

1145

1229

New grid distribution: 2

1146

1 1: 12 1: 6 1: 6

1147

2 1: 12 1: 6 7: 12

1148

3 1: 12 7: 12 1: 6

1149

4 1: 12 7: 12 7: 12

1230

1 6: 12 1: 6 1: 6

1231

2 7: 12 7: 12 1: 6

1232

3 1: 6 1: 6 7: 12

1233

4 1: 5 1: 6 1: 6

1234

5 7: 12 1: 6 7: 12

1235

6 1: 6 7: 12 1: 6

1236

7 1: 7 7: 12 7: 12

1237

8 8: 12 7: 12 7: 12

1150

1238

New grid distribution: 3

1151

1 1: 12 1: 6 1: 6

1152

2 1: 12 1: 6 7: 12

1153

3 1: 12 7: 12 1: 6

1154

4 1: 12 7: 12 7: 12

1239

1 1: 6 7: 12 7: 12

1240

2 7: 12 1: 6 1: 6

1241

3 7: 12 1: 6 7: 12

1242

4 7: 12 7: 12 1: 6

1243

5 1: 6 1: 6 7: 12

1244

6 1: 6 1: 6 1: 6

1245

7 7: 12 7: 12 7: 12

1246

8 1: 6 7: 12 1: 6

1155

1247

Setting up quadratic distribution...

1156

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

1157

PhiOnMesh: Number of (b)points on node 0 = 432

1158

PhiOnMesh: nlist on node 0 = 9985

1159

1160

siesta: Eharris(eV) = -2966.810258

1161

1162

1163

siesta: Eharris(eV) = -2966.810258

1164

1248

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

1249

PhiOnMesh: Number of (b)points on node 0 = 252

1250

PhiOnMesh: nlist on node 0 = 5567

1251

1252

siesta: Eharris(eV) = -2966.810256

1253

1254

1255

siesta: Eharris(eV) = -2966.810256

1256

1257

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

1258

Geom step, scf iteration, dmax: 6 1 1.795033

1165

1259

1166

1260

Using DM_out to compute the final energy and forces

1261

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

1167

1262

1168

1263

siesta: Atomic forces (eV/Ang):

1169

1264

1 0.000000 -0.000000 0.000000

1170

1265

2 -0.000000 0.000000 0.000000

1171

3 -0.000000 -0.000000 0.000000

1172

4 -0.000000 -0.000000 -0.000000

1173

5 2.893815 -6.472386 0.000000

1174

6 -0.000000 3.883107 -5.931898

1175

7 -2.893815 2.589278 5.931898

1176

8 -2.893815 6.472386 0.000000

1177

9 -0.000000 -3.883107 5.931898

1178

10 2.893815 -2.589278 -5.931898

1266

3 0.000000 0.000000 -0.000000

1267

4 -0.000000 -0.000000 0.000000

1268

5 2.893815 -6.472386 -0.000001

1269

6 -0.000000 3.883107 -5.931897

1270

7 -2.893815 2.589280 5.931898

1271

8 -2.893815 6.472386 0.000001

1272

9 0.000000 -3.883107 5.931897

1273

10 2.893815 -2.589280 -5.931898

1179

1274

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

1180

Tot -0.000000 0.000000 -0.000000

1275

Tot -0.000000 -0.000000 -0.000000

1181

1276

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

1182

1277

Max 6.472386

1183

1278

Res 3.170676 sqrt( Sum f_i^2 / 3N )

1190

1285

1191

1286

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

1192

1287

0.452342 0.085570 0.056015

1193

0.085570 0.299213 0.025045

1194

0.056015 0.025045 0.277349

1288

0.085570 0.299213 0.025044

1289

0.056015 0.025044 0.277349

1195

1290

1196

siesta: Pressure (static): -549.50118518 kBar

1291

siesta: Pressure (static): -549.50117807 kBar

1197

1292

1198

1293

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

1199

1294

0.452016 0.086081 0.056350

1200

1295

0.086081 0.297971 0.025194

1201

1296

0.056350 0.025194 0.275977

1202

1297

1203

siesta: Pressure (total): -547.93083700 kBar

1298

siesta: Pressure (total): -547.93082988 kBar

1204

1299

1205

1300

siesta: E_kin PR = 642.244 K

1206

1301

1233

1328

Folding of H and S is implicitly performed

1234

1329

<dSpData1D:S at geom step 7

1235

1330

<sparsity:sparsity for geom step 7

1236

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

1237

<dData1D:(new from dSpData1D) n=306, refcount: 1>

1331

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

1332

<dData1D:(new from dSpData1D) n=204, refcount: 1>

1238

1333

refcount: 1>

1239

New_DM. Step: 7

1334

new_DM -- step: 7

1240

1335

Initializing Density Matrix...

1241

DM after filling with atomic data:

1242

<dSpData2D:(DM initialized from atoms)

1336

DM filled with atomic data:

1337

<dSpData2D:DM initialized from atoms

1243

1338

<sparsity:sparsity for geom step 7

1244

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

1245

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

1339

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

1340

<dData2D:DM n=204 m=1, refcount: 1>

1246

1341

refcount: 1>

1342

1247

1343

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59526075

1344

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

1248

1345

New grid distribution: 1

1249

1 1: 12 1: 6 1: 6

1250

2 1: 12 1: 6 7: 12

1251

3 1: 12 7: 12 1: 6

1252

4 1: 12 7: 12 7: 12

1346

1 1: 12 1: 6 1: 3

1347

2 1: 12 1: 6 4: 6

1348

3 1: 12 1: 6 7: 9

1349

4 1: 12 1: 6 10: 12

1350

5 1: 12 7: 12 1: 3

1351

6 1: 12 7: 12 4: 6

1352

7 1: 12 7: 12 7: 9

1353

8 1: 12 7: 12 10: 12

1253

1354

1254

1355

InitMesh: MESH = 24 x 24 x 24 = 13824

1255

1356

InitMesh: (bp) = 12 x 12 x 12 = 1728

1256

1357

InitMesh: Mesh cutoff (required, used) = 50.000 63.517 Ry

1257

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

1358

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

1258

1359

New grid distribution: 2

1259

1 1: 12 1: 6 1: 6

1260

2 1: 12 1: 6 7: 12

1261

3 1: 12 7: 12 1: 6

1262

4 1: 12 7: 12 7: 12

1360

1 6: 12 1: 6 1: 6

1361

2 7: 12 7: 12 1: 6

1362

3 1: 6 1: 6 7: 12

1363

4 1: 5 1: 6 1: 6

1364

5 7: 12 1: 6 7: 12

1365

6 1: 6 7: 12 1: 6

1366

7 1: 7 7: 12 7: 12

1367

8 8: 12 7: 12 7: 12

1263

1368

New grid distribution: 3

1264

1 1: 12 1: 6 1: 6

1265

2 1: 12 1: 6 7: 12

1266

3 1: 12 7: 12 1: 6

1267

4 1: 12 7: 12 7: 12

1369

1 1: 6 7: 12 7: 12

1370

2 7: 12 1: 6 1: 6

1371

3 7: 12 1: 6 7: 12

1372

4 7: 12 7: 12 1: 6

1373

5 1: 6 1: 6 7: 12

1374

6 1: 6 1: 6 1: 6

1375

7 7: 12 7: 12 7: 12

1376

8 1: 6 7: 12 1: 6

1268

1377

Setting up quadratic distribution...

1269

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

1270

PhiOnMesh: Number of (b)points on node 0 = 432

1271

PhiOnMesh: nlist on node 0 = 9985

1272

1273

siesta: Eharris(eV) = -2966.901939

1274

1275

1276

siesta: Eharris(eV) = -2966.901939

1277

1378

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

1379

PhiOnMesh: Number of (b)points on node 0 = 252

1380

PhiOnMesh: nlist on node 0 = 5567

1381

1382

siesta: Eharris(eV) = -2966.901942

1383

1384

1385

siesta: Eharris(eV) = -2966.901942

1386

1387

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

1388

Geom step, scf iteration, dmax: 7 1 1.795038

1278

1389

1279

1390

Using DM_out to compute the final energy and forces

1391

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

1280

1392

1281

1393

siesta: Atomic forces (eV/Ang):

1282

1394

1 0.000000 -0.000000 0.000000

1283

1395

2 -0.000000 0.000000 0.000000

1284

1396

3 -0.000000 -0.000000 0.000000

1285

4 -0.000000 -0.000000 -0.000000

1286

5 2.844475 -6.362032 0.000000

1287

6 -0.000000 3.816901 -5.830760

1288

7 -2.844475 2.545131 5.830760

1289

8 -2.844475 6.362032 0.000000

1290

9 -0.000000 -3.816901 5.830760

1291

10 2.844475 -2.545131 -5.830760

1292

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

1293

Tot -0.000000 0.000000 -0.000000

1294

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

1295

Max 6.362032

1397

4 0.000000 0.000000 -0.000000

1398

5 2.844476 -6.362033 0.000000

1399

6 -0.000000 3.816902 -5.830761

1400

7 -2.844476 2.545132 5.830760

1401

8 -2.844476 6.362033 -0.000000

1402

9 0.000000 -3.816902 5.830761

1403

10 2.844476 -2.545132 -5.830760

1404

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

1405

Tot -0.000000 -0.000000 -0.000000

1406

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

1407

Max 6.362033

1296

1408

Res 3.116617 sqrt( Sum f_i^2 / 3N )

1297

1409

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

1298

Max 6.362032 constrained

1410

Max 6.362033 constrained

1299

1411

1300

1412

Stress-tensor-Voigt (kbar): 727.94 486.02 451.48 135.19 39.57 88.50

1301

1413

(Free)E + p*V (eV/cell) -2978.0057

1302

1414

Target enthalpy (eV/cell) -2940.0005

1303

1415

1304

1416

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

1305

0.454846 0.083583 0.054715

1417

0.454847 0.083583 0.054715

1306

1418

0.083583 0.305273 0.024463

1307

1419

0.054715 0.024463 0.283917

1308

1420

1309

siesta: Pressure (static): -557.58267845 kBar

1421

siesta: Pressure (static): -557.58271300 kBar

1310

1422

1311

1423

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

1312

1424

0.454340 0.084376 0.055234

1313

1425

0.084376 0.303347 0.024695

1314

0.055234 0.024695 0.281788

1426

0.055234 0.024695 0.281789

1315

1427

1316

siesta: Pressure (total): -555.14728748 kBar

1428

siesta: Pressure (total): -555.14732203 kBar

1317

1429

1318

1430

siesta: E_kin PR = 903.330 K

1319

1431

1346

1458

Folding of H and S is implicitly performed

1347

1459

<dSpData1D:S at geom step 8

1348

1460

<sparsity:sparsity for geom step 8

1349

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

1350

<dData1D:(new from dSpData1D) n=306, refcount: 1>

1461

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

1462

<dData1D:(new from dSpData1D) n=204, refcount: 1>

1351

1463

refcount: 1>

1352

New_DM. Step: 8

1464

new_DM -- step: 8

1353

1465

Initializing Density Matrix...

1354

DM after filling with atomic data:

1355

<dSpData2D:(DM initialized from atoms)

1466

DM filled with atomic data:

1467

<dSpData2D:DM initialized from atoms

1356

1468

<sparsity:sparsity for geom step 8

1357

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

1358

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

1469

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

1470

<dData2D:DM n=204 m=1, refcount: 1>

1359

1471

refcount: 1>

1472

1360

1473

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59715941

1474

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

1361

1475

New grid distribution: 1

1362

1 1: 12 1: 6 1: 6

1363

2 1: 12 1: 6 7: 12

1364

3 1: 12 7: 12 1: 6

1365

4 1: 12 7: 12 7: 12

1476

1 1: 12 1: 6 1: 3

1477

2 1: 12 1: 6 4: 6

1478

3 1: 12 1: 6 7: 9

1479

4 1: 12 1: 6 10: 12

1480

5 1: 12 7: 12 1: 3

1481

6 1: 12 7: 12 4: 6

1482

7 1: 12 7: 12 7: 9

1483

8 1: 12 7: 12 10: 12

1366

1484

1367

1485

InitMesh: MESH = 24 x 24 x 24 = 13824

1368

1486

InitMesh: (bp) = 12 x 12 x 12 = 1728

1369

1487

InitMesh: Mesh cutoff (required, used) = 50.000 63.529 Ry

1370

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

1488

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

1371

1489

New grid distribution: 2

1372

1 1: 12 1: 6 1: 6

1373

2 1: 12 1: 6 7: 12

1374

3 1: 12 7: 12 1: 6

1375

4 1: 12 7: 12 7: 12

1490

1 6: 12 1: 6 1: 6

1491

2 7: 12 7: 12 1: 6

1492

3 1: 6 1: 6 7: 12

1493

4 1: 5 1: 6 1: 6

1494

5 7: 12 1: 6 7: 12

1495

6 1: 6 7: 12 1: 6

1496

7 1: 7 7: 12 7: 12

1497

8 8: 12 7: 12 7: 12

1376

1498

New grid distribution: 3

1377

1 1: 12 1: 6 1: 6

1378

2 1: 12 1: 6 7: 12

1379

3 1: 12 7: 12 1: 6

1380

4 1: 12 7: 12 7: 12

1499

1 1: 6 7: 12 7: 12

1500

2 7: 12 1: 6 1: 6

1501

3 7: 12 1: 6 7: 12

1502

4 7: 12 7: 12 1: 6

1503

5 1: 6 1: 6 7: 12

1504

6 1: 6 1: 6 1: 6

1505

7 7: 12 7: 12 7: 12

1506

8 1: 6 7: 12 1: 6

1381

1507

Setting up quadratic distribution...

1382

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

1383

PhiOnMesh: Number of (b)points on node 0 = 432

1384

PhiOnMesh: nlist on node 0 = 9998

1385

1386

siesta: Eharris(eV) = -2967.007750

1387

1388

1389

siesta: Eharris(eV) = -2967.007750

1390

1508

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

1509

PhiOnMesh: Number of (b)points on node 0 = 252

1510

PhiOnMesh: nlist on node 0 = 5577

1511

1512

siesta: Eharris(eV) = -2967.007753

1513

1514

1515

siesta: Eharris(eV) = -2967.007753

1516

1517

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

1518

Geom step, scf iteration, dmax: 8 1 1.795049

1391

1519

1392

1520

Using DM_out to compute the final energy and forces

1521

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

1393

1522

1394

1523

siesta: Atomic forces (eV/Ang):

1395

1524

1 0.000000 -0.000000 0.000000

1396

1525

2 -0.000000 0.000000 0.000000

1397

3 -0.000000 -0.000000 0.000000

1526

3 0.000000 0.000000 0.000000

1398

1527

4 -0.000000 -0.000000 -0.000000

1399

1528

5 2.738140 -6.124198 0.000000

1400

6 -0.000000 3.674213 -5.612787

1529

6 0.000000 3.674213 -5.612788

1401

1530

7 -2.738140 2.449986 5.612787

1402

8 -2.738140 6.124198 0.000000

1403

9 -0.000000 -3.674213 5.612787

1531

8 -2.738140 6.124198 -0.000000

1532

9 -0.000000 -3.674213 5.612788

1404

1533

10 2.738140 -2.449986 -5.612787

1405

1534

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

1406

Tot -0.000000 0.000000 -0.000000

1535

Tot -0.000000 -0.000000 -0.000000

1407

1536

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

1408

1537

Max 6.124198

1409

1538

Res 3.000107 sqrt( Sum f_i^2 / 3N )

1419

1548

0.078779 0.318034 0.023057

1420

1549

0.051570 0.023057 0.297905

1421

1550

1422

siesta: Pressure (static): -574.09233329 kBar

1551

siesta: Pressure (static): -574.09232190 kBar

1423

1552

1424

1553

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

1425

1554

0.458288 0.079909 0.052310

1426

1555

0.079909 0.315288 0.023388

1427

1556

0.052310 0.023388 0.294870

1428

1557

1429

siesta: Pressure (total): -570.61954550 kBar

1558

siesta: Pressure (total): -570.61953405 kBar

1430

1559

1431

1560

siesta: E_kin PR = 1216.983 K

1432

1561

1459

1588

Folding of H and S is implicitly performed

1460

1589

<dSpData1D:S at geom step 9

1461

1590

<sparsity:sparsity for geom step 9

1462

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

1463

<dData1D:(new from dSpData1D) n=306, refcount: 1>

1591

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

1592

<dData1D:(new from dSpData1D) n=204, refcount: 1>

1464

1593

refcount: 1>

1465

New_DM. Step: 9

1594

new_DM -- step: 9

1466

1595

Initializing Density Matrix...

1467

DM after filling with atomic data:

1468

<dSpData2D:(DM initialized from atoms)

1596

DM filled with atomic data:

1597

<dSpData2D:DM initialized from atoms

1469

1598

<sparsity:sparsity for geom step 9

1470

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

1471

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

1599

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

1600

<dData2D:DM n=204 m=1, refcount: 1>

1472

1601

refcount: 1>

1602

1473

1603

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.59935459

1604

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

1474

1605

New grid distribution: 1

1475

1 1: 12 1: 6 1: 6

1476

2 1: 12 1: 6 7: 12

1477

3 1: 12 7: 12 1: 6

1478

4 1: 12 7: 12 7: 12

1606

1 1: 12 1: 6 1: 3

1607

2 1: 12 1: 6 4: 6

1608

3 1: 12 1: 6 7: 9

1609

4 1: 12 1: 6 10: 12

1610

5 1: 12 7: 12 1: 3

1611

6 1: 12 7: 12 4: 6

1612

7 1: 12 7: 12 7: 9

1613

8 1: 12 7: 12 10: 12

1479

1614

1480

1615

InitMesh: MESH = 24 x 24 x 24 = 13824

1481

1616

InitMesh: (bp) = 12 x 12 x 12 = 1728

1482

1617

InitMesh: Mesh cutoff (required, used) = 50.000 63.542 Ry

1483

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

1618

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

1484

1619

New grid distribution: 2

1485

1 1: 12 1: 6 1: 6

1486

2 1: 12 1: 6 7: 12

1487

3 1: 12 7: 12 1: 6

1488

4 1: 12 7: 12 7: 12

1620

1 6: 12 1: 6 1: 6

1621

2 7: 12 7: 12 1: 6

1622

3 1: 6 1: 6 7: 12

1623

4 1: 5 1: 6 1: 6

1624

5 7: 12 1: 6 7: 12

1625

6 1: 6 7: 12 1: 6

1626

7 1: 7 7: 12 7: 12

1627

8 8: 12 7: 12 7: 12

1489

1628

New grid distribution: 3

1490

1 1: 12 1: 6 1: 6

1491

2 1: 12 1: 6 7: 12

1492

3 1: 12 7: 12 1: 6

1493

4 1: 12 7: 12 7: 12

1629

1 1: 6 7: 12 7: 12

1630

2 7: 12 1: 6 1: 6

1631

3 7: 12 1: 6 7: 12

1632

4 7: 12 7: 12 1: 6

1633

5 1: 6 1: 6 7: 12

1634

6 1: 6 1: 6 1: 6

1635

7 7: 12 7: 12 7: 12

1636

8 1: 6 7: 12 1: 6

1494

1637

Setting up quadratic distribution...

1495

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

1496

PhiOnMesh: Number of (b)points on node 0 = 432

1497

PhiOnMesh: nlist on node 0 = 10012

1498

1499

siesta: Eharris(eV) = -2967.125475

1500

1501

1502

siesta: Eharris(eV) = -2967.125475

1503

1638

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

1639

PhiOnMesh: Number of (b)points on node 0 = 252

1640

PhiOnMesh: nlist on node 0 = 5593

1641

1642

siesta: Eharris(eV) = -2967.125475

1643

1644

1645

siesta: Eharris(eV) = -2967.125475

1646

1647

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

1648

Geom step, scf iteration, dmax: 9 1 1.795081

1504

1649

1505

1650

Using DM_out to compute the final energy and forces

1651

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

1506

1652

1507

1653

siesta: Atomic forces (eV/Ang):

1508

1654

1 0.000000 -0.000000 0.000000

1509

1655

2 -0.000000 0.000000 0.000000

1510

3 -0.000000 -0.000000 -0.000000

1511

4 -0.000000 -0.000000 -0.000000

1512

5 2.679555 -5.993167 0.000000

1513

6 -0.000000 3.595600 -5.492698

1514

7 -2.679555 2.397567 5.492698

1515

8 -2.679555 5.993167 0.000000

1516

9 -0.000000 -3.595600 5.492698

1517

10 2.679555 -2.397567 -5.492698

1518

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

1519

Tot -0.000000 0.000000 -0.000000

1520

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

1521

Max 5.993167

1656

3 -0.000000 0.000000 0.000000

1657

4 0.000000 -0.000000 -0.000000

1658

5 2.679555 -5.993166 0.000000

1659

6 -0.000000 3.595600 -5.492697

1660

7 -2.679554 2.397567 5.492697

1661

8 -2.679555 5.993166 -0.000000

1662

9 0.000000 -3.595600 5.492697

1663

10 2.679554 -2.397567 -5.492697

1664

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

1665

Tot -0.000000 -0.000000 -0.000000

1666

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

1667

Max 5.993166

1522

1668

Res 2.935918 sqrt( Sum f_i^2 / 3N )

1523

1669

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

1524

Max 5.993167 constrained

1670

Max 5.993166 constrained

1525

1671

1526

1672

Stress-tensor-Voigt (kbar): 737.20 512.03 479.89 125.82 36.83 82.37

1527

1673

(Free)E + p*V (eV/cell) -2979.2695

1532

1678

0.077014 0.323268 0.022540

1533

1679

0.050414 0.022540 0.303590

1534

1680

1535

siesta: Pressure (static): -581.03263881 kBar

1681

siesta: Pressure (static): -581.03263313 kBar

1536

1682

1537

1683

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

1538

1684

0.460117 0.078531 0.051408

1539

1685

0.078531 0.319583 0.022984

1540

1686

0.051408 0.022984 0.299518

1541

1687

1542

siesta: Pressure (total): -576.37198918 kBar

1688

siesta: Pressure (total): -576.37198332 kBar

1543

1689

1544

1690

siesta: E_kin PR = 1585.999 K

1545

1691

1572

1718

Folding of H and S is implicitly performed

1573

1719

<dSpData1D:S at geom step 10

1574

1720

<sparsity:sparsity for geom step 10

1575

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

1576

<dData1D:(new from dSpData1D) n=306, refcount: 1>

1721

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

1722

<dData1D:(new from dSpData1D) n=204, refcount: 1>

1577

1723

refcount: 1>

1578

New_DM. Step: 10

1724

new_DM -- step: 10

1579

1725

Initializing Density Matrix...

1580

DM after filling with atomic data:

1581

<dSpData2D:(DM initialized from atoms)

1726

DM filled with atomic data:

1727

<dSpData2D:DM initialized from atoms

1582

1728

<sparsity:sparsity for geom step 10

1583

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

1584

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

1729

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

1730

<dData2D:DM n=204 m=1, refcount: 1>

1585

1731

refcount: 1>

1732

1586

1733

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.60185267

1734

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

1587

1735

New grid distribution: 1

1588

1 1: 12 1: 6 1: 6

1589

2 1: 12 1: 6 7: 12

1590

3 1: 12 7: 12 1: 6

1591

4 1: 12 7: 12 7: 12

1736

1 1: 12 1: 6 1: 3

1737

2 1: 12 1: 6 4: 6

1738

3 1: 12 1: 6 7: 9

1739

4 1: 12 1: 6 10: 12

1740

5 1: 12 7: 12 1: 3

1741

6 1: 12 7: 12 4: 6

1742

7 1: 12 7: 12 7: 9

1743

8 1: 12 7: 12 10: 12

1592

1744

1593

1745

InitMesh: MESH = 24 x 24 x 24 = 13824

1594

1746

InitMesh: (bp) = 12 x 12 x 12 = 1728

1595

1747

InitMesh: Mesh cutoff (required, used) = 50.000 63.557 Ry

1596

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

1748

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

1597

1749

New grid distribution: 2

1598

1 1: 12 1: 6 1: 6

1599

2 1: 12 1: 6 7: 12

1600

3 1: 12 7: 12 1: 6

1601

4 1: 12 7: 12 7: 12

1750

1 6: 12 1: 6 1: 6

1751

2 7: 12 7: 12 1: 6

1752

3 1: 6 1: 6 7: 12

1753

4 1: 5 1: 6 1: 6

1754

5 7: 12 1: 6 7: 12

1755

6 1: 6 7: 12 1: 6

1756

7 1: 7 7: 12 7: 12

1757

8 8: 12 7: 12 7: 12

1602

1758

New grid distribution: 3

1603

1 1: 12 1: 6 1: 6

1604

2 1: 12 1: 6 7: 12

1605

3 1: 12 7: 12 1: 6

1606

4 1: 12 7: 12 7: 12

1759

1 1: 6 7: 12 7: 12

1760

2 7: 12 1: 6 1: 6

1761

3 7: 12 1: 6 7: 12

1762

4 7: 12 7: 12 1: 6

1763

5 1: 6 1: 6 7: 12

1764

6 1: 6 1: 6 1: 6

1765

7 7: 12 7: 12 7: 12

1766

8 1: 6 7: 12 1: 6

1607

1767

Setting up quadratic distribution...

1608

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

1609

PhiOnMesh: Number of (b)points on node 0 = 432

1610

PhiOnMesh: nlist on node 0 = 10024

1611

1612

siesta: Eharris(eV) = -2967.255031

1613

1614

1615

siesta: Eharris(eV) = -2967.255031

1616

1768

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

1769

PhiOnMesh: Number of (b)points on node 0 = 252

1770

PhiOnMesh: nlist on node 0 = 5605

1771

1772

siesta: Eharris(eV) = -2967.255029

1773

1774

1775

siesta: Eharris(eV) = -2967.255029

1776

1777

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

1778

Geom step, scf iteration, dmax: 10 1 1.795128

1617

1779

1618

1780

Using DM_out to compute the final energy and forces

1781

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

1619

1782

1620

1783

siesta: Atomic forces (eV/Ang):

1621

1784

1 0.000000 -0.000000 0.000000

1622

1785

2 -0.000000 0.000000 0.000000

1623

3 -0.000000 -0.000000 -0.000000

1624

4 -0.000000 -0.000000 -0.000000

1625

5 2.604368 -5.825002 0.000000

1626

6 -0.000000 3.494710 -5.338575

1627

7 -2.604368 2.330292 5.338575

1628

8 -2.604368 5.825002 0.000000

1629

9 -0.000000 -3.494710 5.338575

1630

10 2.604368 -2.330292 -5.338575

1786

3 0.000000 0.000000 -0.000001

1787

4 -0.000000 -0.000000 0.000001

1788

5 2.604369 -5.825002 -0.000001

1789

6 0.000001 3.494710 -5.338576

1790

7 -2.604368 2.330293 5.338576

1791

8 -2.604369 5.825002 0.000001

1792

9 -0.000001 -3.494710 5.338576

1793

10 2.604368 -2.330293 -5.338576

1631

1794

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

1632

1795

Tot -0.000000 -0.000000 -0.000000

1633

1796

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

1645

1808

0.074782 0.329205 0.021887

1646

1809

0.048954 0.021887 0.310097

1647

1810

1648

siesta: Pressure (static): -588.71692053 kBar

1811

siesta: Pressure (static): -588.71692785 kBar

1649

1812

1650

1813

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

1651

1814

0.461786 0.076731 0.050229

1652

1815

0.076731 0.324474 0.022457

1653

1816

0.050229 0.022457 0.304869

1654

1817

1655

siesta: Pressure (total): -582.73350082 kBar

1818

siesta: Pressure (total): -582.73350795 kBar

1656

1819

1657

1820

siesta: E_kin PR = 2009.181 K

1658

1821

1685

1848

Folding of H and S is implicitly performed

1686

1849

<dSpData1D:S at geom step 11

1687

1850

<sparsity:sparsity for geom step 11

1688

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

1689

<dData1D:(new from dSpData1D) n=306, refcount: 1>

1851

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

1852

<dData1D:(new from dSpData1D) n=204, refcount: 1>

1690

1853

refcount: 1>

1691

New_DM. Step: 11

1854

new_DM -- step: 11

1692

1855

Initializing Density Matrix...

1693

DM after filling with atomic data:

1694

<dSpData2D:(DM initialized from atoms)

1856

DM filled with atomic data:

1857

<dSpData2D:DM initialized from atoms

1695

1858

<sparsity:sparsity for geom step 11

1696

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

1697

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

1859

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

1860

<dData2D:DM n=204 m=1, refcount: 1>

1698

1861

refcount: 1>

1862

1699

1863

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.60466106

1864

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

1700

1865

New grid distribution: 1

1701

1 1: 12 1: 6 1: 6

1702

2 1: 12 1: 6 7: 12

1703

3 1: 12 7: 12 1: 6

1704

4 1: 12 7: 12 7: 12

1866

1 1: 12 1: 6 1: 3

1867

2 1: 12 1: 6 4: 6

1868

3 1: 12 1: 6 7: 9

1869

4 1: 12 1: 6 10: 12

1870

5 1: 12 7: 12 1: 3

1871

6 1: 12 7: 12 4: 6

1872

7 1: 12 7: 12 7: 9

1873

8 1: 12 7: 12 10: 12

1705

1874

1706

1875

InitMesh: MESH = 24 x 24 x 24 = 13824

1707

1876

InitMesh: (bp) = 12 x 12 x 12 = 1728

1708

1877

InitMesh: Mesh cutoff (required, used) = 50.000 63.574 Ry

1709

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

1878

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

1710

1879

New grid distribution: 2

1711

1 1: 12 1: 6 1: 6

1712

2 1: 12 1: 6 7: 12

1713

3 1: 12 7: 12 1: 6

1714

4 1: 12 7: 12 7: 12

1880

1 6: 12 1: 6 1: 6

1881

2 7: 12 7: 12 1: 6

1882

3 1: 6 1: 6 7: 12

1883

4 1: 5 1: 6 1: 6

1884

5 7: 12 1: 6 7: 12

1885

6 1: 6 7: 12 1: 6

1886

7 1: 7 7: 12 7: 12

1887

8 8: 12 7: 12 7: 12

1715

1888

New grid distribution: 3

1716

1 1: 12 1: 6 1: 6

1717

2 1: 12 1: 6 7: 12

1718

3 1: 12 7: 12 1: 6

1719

4 1: 12 7: 12 7: 12

1889

1 1: 6 7: 12 7: 12

1890

2 7: 12 1: 6 1: 6

1891

3 7: 12 1: 6 7: 12

1892

4 7: 12 7: 12 1: 6

1893

5 1: 6 1: 6 7: 12

1894

6 1: 6 1: 6 1: 6

1895

7 7: 12 7: 12 7: 12

1896

8 1: 6 7: 12 1: 6

1720

1897

Setting up quadratic distribution...

1721

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

1722

PhiOnMesh: Number of (b)points on node 0 = 432

1723

PhiOnMesh: nlist on node 0 = 10045

1724

1725

siesta: Eharris(eV) = -2967.394667

1726

1727

1728

siesta: Eharris(eV) = -2967.394667

1729

1898

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

1899

PhiOnMesh: Number of (b)points on node 0 = 252

1900

PhiOnMesh: nlist on node 0 = 5617

1901

1902

siesta: Eharris(eV) = -2967.394665

1903

1904

1905

siesta: Eharris(eV) = -2967.394665

1906

1907

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

1908

Geom step, scf iteration, dmax: 11 1 1.795193

1730

1909

1731

1910

Using DM_out to compute the final energy and forces

1911

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

1732

1912

1733

1913

siesta: Atomic forces (eV/Ang):

1734

1914

1 0.000000 -0.000000 0.000000

1735

1915

2 -0.000000 0.000000 0.000000

1736

3 -0.000000 -0.000000 -0.000000

1737

4 -0.000000 -0.000000 -0.000000

1738

5 2.521180 -5.638941 0.000000

1739

6 -0.000000 3.383082 -5.168052

1740

7 -2.521180 2.255859 5.168052

1741

8 -2.521180 5.638941 0.000000

1742

9 -0.000000 -3.383082 5.168052

1743

10 2.521180 -2.255859 -5.168052

1916

3 -0.000000 -0.000000 0.000001

1917

4 0.000000 0.000000 -0.000001

1918

5 2.521180 -5.638941 0.000001

1919

6 0.000000 3.383083 -5.168053

1920

7 -2.521180 2.255858 5.168052

1921

8 -2.521180 5.638941 -0.000001

1922

9 -0.000000 -3.383083 5.168053

1923

10 2.521180 -2.255858 -5.168052

1744

1924

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

1745

1925

Tot -0.000000 -0.000000 -0.000000

1746

1926

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

1747

1927

Max 5.638941

1748

Res 2.762390 sqrt( Sum f_i^2 / 3N )

1928

Res 2.762391 sqrt( Sum f_i^2 / 3N )

1749

1929

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

1750

1930

Max 5.638941 constrained

1751

1931

1755

1935

1756

1936

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

1757

1937

0.465634 0.072617 0.047536

1758

0.072617 0.335684 0.021253

1759

0.047536 0.021253 0.317129

1938

0.072617 0.335684 0.021254

1939

0.047536 0.021254 0.317129

1760

1940

1761

siesta: Pressure (static): -597.32297797 kBar

1941

siesta: Pressure (static): -597.32292967 kBar

1762

1942

1763

1943

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

1764

1944

0.464087 0.075038 0.049121

1765

1945

0.075038 0.329804 0.021962

1766

1946

0.049121 0.021962 0.310631

1767

1947

1768

siesta: Pressure (total): -589.88642104 kBar

1948

siesta: Pressure (total): -589.88637259 kBar

1769

1949

1770

1950

siesta: E_kin PR = 2489.020 K

1771

1951

1780

1960

0.50000000 0.50000000 0.50000000 1 2 Mg

1781

1961

0.25000000 0.25000000 0.25000000 2 3 C

1782

1962

-0.25000000 -0.25000000 -0.25000000 2 4 C

1783

0.53242408 -0.03242408 0.25000000 3 5 O

1963

0.53242409 -0.03242408 0.25000000 3 5 O

1784

1964

0.25000000 0.53242408 -0.03242408 3 6 O

1785

-0.03242408 0.25000000 0.53242408 3 7 O

1786

-0.53242408 0.03242408 -0.25000000 3 8 O

1965

-0.03242409 0.25000000 0.53242408 3 7 O

1966

-0.53242409 0.03242408 -0.25000000 3 8 O

1787

1967

-0.25000000 -0.53242408 0.03242408 3 9 O

1788

0.03242408 -0.25000000 -0.53242408 3 10 O

1968

0.03242409 -0.25000000 -0.53242408 3 10 O

1789

1969

1790

1970

outcell: Unit cell vectors (Ang):

1791

1971

5.669739 0.005004 0.003276

1798

1978

Folding of H and S is implicitly performed

1799

1979

<dSpData1D:S at geom step 12

1800

1980

<sparsity:sparsity for geom step 12

1801

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

1802

<dData1D:(new from dSpData1D) n=306, refcount: 1>

1981

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

1982

<dData1D:(new from dSpData1D) n=204, refcount: 1>

1803

1983

refcount: 1>

1804

New_DM. Step: 12

1984

new_DM -- step: 12

1805

1985

Initializing Density Matrix...

1806

DM after filling with atomic data:

1807

<dSpData2D:(DM initialized from atoms)

1986

DM filled with atomic data:

1987

<dSpData2D:DM initialized from atoms

1808

1988

<sparsity:sparsity for geom step 12

1809

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

1810

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

1989

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

1990

<dData2D:DM n=204 m=1, refcount: 1>

1811

1991

refcount: 1>

1992

1812

1993

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.60778792

1994

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

1813

1995

New grid distribution: 1

1814

1 1: 12 1: 6 1: 6

1815

2 1: 12 1: 6 7: 12

1816

3 1: 12 7: 12 1: 6

1817

4 1: 12 7: 12 7: 12

1996

1 1: 12 1: 6 1: 3

1997

2 1: 12 1: 6 4: 6

1998

3 1: 12 1: 6 7: 9

1999

4 1: 12 1: 6 10: 12

2000

5 1: 12 7: 12 1: 3

2001

6 1: 12 7: 12 4: 6

2002

7 1: 12 7: 12 7: 9

2003

8 1: 12 7: 12 10: 12

1818

2004

1819

2005

InitMesh: MESH = 24 x 24 x 24 = 13824

1820

2006

InitMesh: (bp) = 12 x 12 x 12 = 1728

1821

2007

InitMesh: Mesh cutoff (required, used) = 50.000 63.592 Ry

1822

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

2008

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

1823

2009

New grid distribution: 2

1824

1 1: 12 1: 6 1: 6

1825

2 1: 12 1: 6 7: 12

1826

3 1: 12 7: 12 1: 6

1827

4 1: 12 7: 12 7: 12

2010

1 6: 12 1: 6 1: 6

2011

2 7: 12 7: 12 1: 6

2012

3 1: 6 1: 6 7: 12

2013

4 1: 5 1: 6 1: 6

2014

5 7: 12 1: 6 7: 12

2015

6 1: 6 7: 12 1: 6

2016

7 1: 7 7: 12 7: 12

2017

8 8: 12 7: 12 7: 12

1828

2018

New grid distribution: 3

1829

1 1: 12 1: 6 1: 6

1830

2 1: 12 1: 6 7: 12

1831

3 1: 12 7: 12 1: 6

1832

4 1: 12 7: 12 7: 12

2019

1 1: 6 7: 12 7: 12

2020

2 7: 12 1: 6 1: 6

2021

3 7: 12 1: 6 7: 12

2022

4 7: 12 7: 12 1: 6

2023

5 1: 6 1: 6 7: 12

2024

6 1: 6 1: 6 1: 6

2025

7 7: 12 7: 12 7: 12

2026

8 1: 6 7: 12 1: 6

1833

2027

Setting up quadratic distribution...

1834

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

1835

PhiOnMesh: Number of (b)points on node 0 = 432

1836

PhiOnMesh: nlist on node 0 = 10048

1837

1838

siesta: Eharris(eV) = -2967.541044

1839

1840

1841

siesta: Eharris(eV) = -2967.541044

1842

2028

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

2029

PhiOnMesh: Number of (b)points on node 0 = 252

2030

PhiOnMesh: nlist on node 0 = 5620

2031

2032

siesta: Eharris(eV) = -2967.541045

2033

2034

2035

siesta: Eharris(eV) = -2967.541045

2036

2037

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

2038

Geom step, scf iteration, dmax: 12 1 1.795278

1843

2039

1844

2040

Using DM_out to compute the final energy and forces

2041

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

1845

2042

1846

2043

siesta: Atomic forces (eV/Ang):

1847

2044

1 0.000000 -0.000000 0.000000

1848

2045

2 -0.000000 0.000000 0.000000

1849

3 -0.000000 -0.000000 -0.000000

1850

4 -0.000000 -0.000000 -0.000000

1851

5 2.349544 -5.255055 0.000000

1852

6 -0.000000 3.152770 -4.816223

1853

7 -2.349544 2.102285 4.816223

2046

3 0.000000 -0.000001 0.000002

2047

4 -0.000000 0.000001 -0.000002

2048

5 2.349544 -5.255055 -0.000000

2049

6 -0.000000 3.152770 -4.816225

2050

7 -2.349545 2.102286 4.816224

1854

2051

8 -2.349544 5.255055 0.000000

1855

9 -0.000000 -3.152770 4.816223

1856

10 2.349544 -2.102285 -4.816223

2052

9 0.000000 -3.152770 4.816225

2053

10 2.349545 -2.102286 -4.816224

1857

2054

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

1858

2055

Tot -0.000000 -0.000000 -0.000000

1859

2056

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

1871

2068

0.064968 0.357295 0.019015

1872

2069

0.042529 0.019015 0.340695

1873

2070

1874

siesta: Pressure (static): -625.68089042 kBar

2071

siesta: Pressure (static): -625.68088169 kBar

1875

2072

1876

2073

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

1877

2074

0.471684 0.067899 0.044448

1878

2075

0.067899 0.350177 0.019873

1879

2076

0.044448 0.019873 0.332828

1880

2077

1881

siesta: Pressure (total): -616.67886073 kBar

2078

siesta: Pressure (total): -616.67885173 kBar

1882

2079

1883

2080

siesta: E_kin PR = 3039.483 K

1884

2081

1911

2108

Folding of H and S is implicitly performed

1912

2109

<dSpData1D:S at geom step 13

1913

2110

<sparsity:sparsity for geom step 13

1914

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

1915

<dData1D:(new from dSpData1D) n=306, refcount: 1>

2111

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

2112

<dData1D:(new from dSpData1D) n=204, refcount: 1>

1916

2113

refcount: 1>

1917

New_DM. Step: 13

2114

new_DM -- step: 13

1918

2115

Initializing Density Matrix...

1919

DM after filling with atomic data:

1920

<dSpData2D:(DM initialized from atoms)

2116

DM filled with atomic data:

2117

<dSpData2D:DM initialized from atoms

1921

2118

<sparsity:sparsity for geom step 13

1922

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

1923

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

2119

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

2120

<dData2D:DM n=204 m=1, refcount: 1>

1924

2121

refcount: 1>

1925

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.61125667

2122

2123

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.61125666

2124

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

1926

2125

New grid distribution: 1

1927

1 1: 12 1: 6 1: 6

1928

2 1: 12 1: 6 7: 12

1929

3 1: 12 7: 12 1: 6

1930

4 1: 12 7: 12 7: 12

2126

1 1: 12 1: 6 1: 3

2127

2 1: 12 1: 6 4: 6

2128

3 1: 12 1: 6 7: 9

2129

4 1: 12 1: 6 10: 12

2130

5 1: 12 7: 12 1: 3

2131

6 1: 12 7: 12 4: 6

2132

7 1: 12 7: 12 7: 9

2133

8 1: 12 7: 12 10: 12

1931

2134

1932

2135

InitMesh: MESH = 24 x 24 x 24 = 13824

1933

2136

InitMesh: (bp) = 12 x 12 x 12 = 1728

1934

2137

InitMesh: Mesh cutoff (required, used) = 50.000 63.612 Ry

1935

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

2138

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

1936

2139

New grid distribution: 2

1937

1 1: 12 1: 6 1: 6

1938

2 1: 12 1: 6 7: 12

1939

3 1: 12 7: 12 1: 6

1940

4 1: 12 7: 12 7: 12

2140

1 6: 12 1: 6 1: 6

2141

2 7: 12 7: 12 1: 6

2142

3 1: 6 1: 6 7: 12

2143

4 1: 5 1: 6 1: 6

2144

5 7: 12 1: 6 7: 12

2145

6 1: 6 7: 12 1: 6

2146

7 1: 7 7: 12 7: 12

2147

8 8: 12 7: 12 7: 12

1941

2148

New grid distribution: 3

1942

1 1: 12 1: 6 1: 6

1943

2 1: 12 1: 6 7: 12

1944

3 1: 12 7: 12 1: 6

1945

4 1: 12 7: 12 7: 12

2149

1 1: 6 7: 12 7: 12

2150

2 7: 12 1: 6 1: 6

2151

3 7: 12 1: 6 7: 12

2152

4 7: 12 7: 12 1: 6

2153

5 1: 6 1: 6 7: 12

2154

6 1: 6 1: 6 1: 6

2155

7 7: 12 7: 12 7: 12

2156

8 1: 6 7: 12 1: 6

1946

2157

Setting up quadratic distribution...

1947

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

1948

PhiOnMesh: Number of (b)points on node 0 = 432

1949

PhiOnMesh: nlist on node 0 = 10060

1950

1951

siesta: Eharris(eV) = -2967.692957

1952

1953

1954

siesta: Eharris(eV) = -2967.692957

1955

2158

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

2159

PhiOnMesh: Number of (b)points on node 0 = 252

2160

PhiOnMesh: nlist on node 0 = 5626

2161

2162

siesta: Eharris(eV) = -2967.692957

2163

2164

2165

siesta: Eharris(eV) = -2967.692957

2166

2167

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

2168

Geom step, scf iteration, dmax: 13 1 1.795373

1956

2169

1957

2170

Using DM_out to compute the final energy and forces

2171

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

1958

2172

1959

2173

siesta: Atomic forces (eV/Ang):

1960

2174

1 0.000000 -0.000000 0.000000

1961

2175

2 -0.000000 0.000000 0.000000

1962

3 -0.000000 -0.000000 -0.000000

1963

4 -0.000000 -0.000000 -0.000000

1964

5 2.241020 -5.012326 0.000000

1965

6 -0.000000 3.007145 -4.593763

1966

7 -2.241020 2.005181 4.593763

1967

8 -2.241020 5.012326 0.000000

1968

9 -0.000000 -3.007145 4.593763

1969

10 2.241020 -2.005181 -4.593763

2176

3 0.000001 -0.000001 -0.000000

2177

4 -0.000001 0.000001 0.000000

2178

5 2.241019 -5.012325 0.000000

2179

6 -0.000000 3.007146 -4.593764

2180

7 -2.241020 2.005179 4.593764

2181

8 -2.241019 5.012325 -0.000000

2182

9 0.000000 -3.007146 4.593764

2183

10 2.241020 -2.005179 -4.593764

1970

2184

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

1971

2185

Tot -0.000000 -0.000000 -0.000000

1972

2186

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

1973

Max 5.012326

2187

Max 5.012325

1974

2188

Res 2.455426 sqrt( Sum f_i^2 / 3N )

1975

2189

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

1976

Max 5.012326 constrained

2190

Max 5.012325 constrained

1977

2191

1978

2192

Stress-tensor-Voigt (kbar): 760.49 571.67 544.72 105.51 30.88 69.07

1979

2193

(Free)E + p*V (eV/cell) -2982.1138

1984

2198

0.062391 0.365216 0.018261

1985

2199

0.040842 0.018261 0.349274

1986

2200

1987

siesta: Pressure (static): -636.26126243 kBar

2201

siesta: Pressure (static): -636.26131869 kBar

1988

2202

1989

2203

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

1990

2204

0.474655 0.065854 0.043109

1991

2205

0.065854 0.356808 0.019274

1992

2206

0.043109 0.019274 0.339981

1993

2207

1994

siesta: Pressure (total): -625.62657340 kBar

2208

siesta: Pressure (total): -625.62662919 kBar

1995

2209

1996

2210

siesta: E_kin PR = 3667.226 K

1997

2211

2024

2238

Folding of H and S is implicitly performed

2025

2239

<dSpData1D:S at geom step 14

2026

2240

<sparsity:sparsity for geom step 14

2027

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

2028

<dData1D:(new from dSpData1D) n=306, refcount: 1>

2241

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

2242

<dData1D:(new from dSpData1D) n=204, refcount: 1>

2029

2243

refcount: 1>

2030

New_DM. Step: 14

2244

new_DM -- step: 14

2031

2245

Initializing Density Matrix...

2032

DM after filling with atomic data:

2033

<dSpData2D:(DM initialized from atoms)

2246

DM filled with atomic data:

2247

<dSpData2D:DM initialized from atoms

2034

2248

<sparsity:sparsity for geom step 14

2035

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

2036

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

2249

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

2250

<dData2D:DM n=204 m=1, refcount: 1>

2037

2251

refcount: 1>

2252

2038

2253

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.61507784

2254

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

2039

2255

New grid distribution: 1

2040

1 1: 12 1: 6 1: 6

2041

2 1: 12 1: 6 7: 12

2042

3 1: 12 7: 12 1: 6

2043

4 1: 12 7: 12 7: 12

2256

1 1: 12 1: 6 1: 3

2257

2 1: 12 1: 6 4: 6

2258

3 1: 12 1: 6 7: 9

2259

4 1: 12 1: 6 10: 12

2260

5 1: 12 7: 12 1: 3

2261

6 1: 12 7: 12 4: 6

2262

7 1: 12 7: 12 7: 9

2263

8 1: 12 7: 12 10: 12

2044

2264

2045

2265

InitMesh: MESH = 24 x 24 x 24 = 13824

2046

2266

InitMesh: (bp) = 12 x 12 x 12 = 1728

2047

2267

InitMesh: Mesh cutoff (required, used) = 50.000 63.633 Ry

2048

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

2268

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

2049

2269

New grid distribution: 2

2050

1 1: 12 1: 6 1: 6

2051

2 1: 12 1: 6 7: 12

2052

3 1: 12 7: 12 1: 6

2053

4 1: 12 7: 12 7: 12

2270

1 6: 12 1: 6 1: 6

2271

2 7: 12 7: 12 1: 6

2272

3 1: 6 1: 6 7: 12

2273

4 1: 5 1: 6 1: 6

2274

5 7: 12 1: 6 7: 12

2275

6 1: 6 7: 12 1: 6

2276

7 1: 7 7: 12 7: 12

2277

8 8: 12 7: 12 7: 12

2054

2278

New grid distribution: 3

2055

1 1: 12 1: 6 1: 6

2056

2 1: 12 1: 6 7: 12

2057

3 1: 12 7: 12 1: 6

2058

4 1: 12 7: 12 7: 12

2279

1 1: 6 7: 12 7: 12

2280

2 7: 12 1: 6 1: 6

2281

3 7: 12 1: 6 7: 12

2282

4 7: 12 7: 12 1: 6

2283

5 1: 6 1: 6 7: 12

2284

6 1: 6 1: 6 1: 6

2285

7 7: 12 7: 12 7: 12

2286

8 1: 6 7: 12 1: 6

2059

2287

Setting up quadratic distribution...

2060

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

2061

PhiOnMesh: Number of (b)points on node 0 = 432

2062

PhiOnMesh: nlist on node 0 = 10086

2063

2064

siesta: Eharris(eV) = -2967.849049

2065

2066

2067

siesta: Eharris(eV) = -2967.849049

2068

2288

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

2289

PhiOnMesh: Number of (b)points on node 0 = 252

2290

PhiOnMesh: nlist on node 0 = 5645

2291

2292

siesta: Eharris(eV) = -2967.849053

2293

2294

2295

siesta: Eharris(eV) = -2967.849053

2296

2297

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

2298

Geom step, scf iteration, dmax: 14 1 1.795506

2069

2299

2070

2300

Using DM_out to compute the final energy and forces

2301

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

2071

2302

2072

2303

siesta: Atomic forces (eV/Ang):

2073

2304

1 0.000000 -0.000000 0.000000

2074

2305

2 -0.000000 0.000000 0.000000

2075

3 -0.000000 -0.000000 -0.000000

2076

4 -0.000000 -0.000000 -0.000000

2077

5 2.120882 -4.743624 0.000000

2078

6 -0.000000 2.845937 -4.347500

2079

7 -2.120882 1.897687 4.347500

2080

8 -2.120882 4.743624 0.000000

2081

9 -0.000000 -2.845937 4.347500

2082

10 2.120882 -1.897687 -4.347500

2306

3 0.000001 0.000000 -0.000000

2307

4 -0.000001 -0.000000 0.000000

2308

5 2.120883 -4.743624 -0.000001

2309

6 -0.000001 2.845937 -4.347500

2310

7 -2.120883 1.897687 4.347500

2311

8 -2.120883 4.743624 0.000001

2312

9 0.000001 -2.845937 4.347500

2313

10 2.120883 -1.897687 -4.347500

2083

2314

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

2084

Tot -0.000000 0.000000 -0.000000

2315

Tot -0.000000 -0.000000 -0.000000

2085

2316

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

2086

2317

Max 4.743624

2087

2318

Res 2.323795 sqrt( Sum f_i^2 / 3N )

2097

2328

0.059560 0.373655 0.017432

2098

2329

0.038989 0.017432 0.358437

2099

2330

2100

siesta: Pressure (static): -647.46352747 kBar

2331

siesta: Pressure (static): -647.46347235 kBar

2101

2332

2102

2333

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

2103

2334

0.477680 0.063567 0.041612

2104

2335

0.063567 0.363926 0.018605

2105

2336

0.041612 0.018605 0.347684

2106

2337

2107

siesta: Pressure (total): -635.15759798 kBar

2338

siesta: Pressure (total): -635.15754228 kBar

2108

2339

2109

2340

siesta: E_kin PR = 4365.943 K

2110

2341

2137

2368

Folding of H and S is implicitly performed

2138

2369

<dSpData1D:S at geom step 15

2139

2370

<sparsity:sparsity for geom step 15

2140

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

2141

<dData1D:(new from dSpData1D) n=306, refcount: 1>

2371

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

2372

<dData1D:(new from dSpData1D) n=204, refcount: 1>

2142

2373

refcount: 1>

2143

New_DM. Step: 15

2374

new_DM -- step: 15

2144

2375

Initializing Density Matrix...

2145

DM after filling with atomic data:

2146

<dSpData2D:(DM initialized from atoms)

2376

DM filled with atomic data:

2377

<dSpData2D:DM initialized from atoms

2147

2378

<sparsity:sparsity for geom step 15

2148

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

2149

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

2379

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

2380

<dData2D:DM n=204 m=1, refcount: 1>

2150

2381

refcount: 1>

2382

2151

2383

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.61926305

2384

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

2152

2385

New grid distribution: 1

2153

1 1: 12 1: 6 1: 6

2154

2 1: 12 1: 6 7: 12

2155

3 1: 12 7: 12 1: 6

2156

4 1: 12 7: 12 7: 12

2386

1 1: 12 1: 6 1: 3

2387

2 1: 12 1: 6 4: 6

2388

3 1: 12 1: 6 7: 9

2389

4 1: 12 1: 6 10: 12

2390

5 1: 12 7: 12 1: 3

2391

6 1: 12 7: 12 4: 6

2392

7 1: 12 7: 12 7: 9

2393

8 1: 12 7: 12 10: 12

2157

2394

2158

2395

InitMesh: MESH = 24 x 24 x 24 = 13824

2159

2396

InitMesh: (bp) = 12 x 12 x 12 = 1728

2160

2397

InitMesh: Mesh cutoff (required, used) = 50.000 63.657 Ry

2161

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

2398

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

2162

2399

New grid distribution: 2

2163

1 1: 12 1: 6 1: 6

2164

2 1: 12 1: 6 7: 12

2165

3 1: 12 7: 12 1: 6

2166

4 1: 12 7: 12 7: 12

2400

1 6: 12 1: 6 1: 6

2401

2 7: 12 7: 12 1: 6

2402

3 1: 6 1: 6 7: 12

2403

4 1: 5 1: 6 1: 6

2404

5 7: 12 1: 6 7: 12

2405

6 1: 6 7: 12 1: 6

2406

7 1: 7 7: 12 7: 12

2407

8 8: 12 7: 12 7: 12

2167

2408

New grid distribution: 3

2168

1 1: 12 1: 6 1: 6

2169

2 1: 12 1: 6 7: 12

2170

3 1: 12 7: 12 1: 6

2171

4 1: 12 7: 12 7: 12

2409

1 1: 6 7: 12 7: 12

2410

2 7: 12 1: 6 1: 6

2411

3 7: 12 1: 6 7: 12

2412

4 7: 12 7: 12 1: 6

2413

5 1: 6 1: 6 7: 12

2414

6 1: 6 1: 6 1: 6

2415

7 7: 12 7: 12 7: 12

2416

8 1: 6 7: 12 1: 6

2172

2417

Setting up quadratic distribution...

2173

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

2174

PhiOnMesh: Number of (b)points on node 0 = 432

2175

PhiOnMesh: nlist on node 0 = 10094

2176

2177

siesta: Eharris(eV) = -2968.007264

2178

2179

2180

siesta: Eharris(eV) = -2968.007264

2181

2418

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

2419

PhiOnMesh: Number of (b)points on node 0 = 252

2420

PhiOnMesh: nlist on node 0 = 5644

2421

2422

siesta: Eharris(eV) = -2968.007266

2423

2424

2425

siesta: Eharris(eV) = -2968.007266

2426

2427

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

2428

Geom step, scf iteration, dmax: 15 1 1.795681

2182

2429

2183

2430

Using DM_out to compute the final energy and forces

2431

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

2184

2432

2185

2433

siesta: Atomic forces (eV/Ang):

2186

2434

1 0.000000 -0.000000 0.000000

2187

2435

2 -0.000000 0.000000 0.000000

2188

3 -0.000000 -0.000000 -0.000000

2189

4 -0.000000 -0.000000 -0.000000

2436

3 0.000000 0.000001 -0.000001

2437

4 -0.000000 -0.000001 0.000001

2190

2438

5 1.999624 -4.472414 0.000000

2191

6 -0.000000 2.683225 -4.098937

2192

7 -1.999624 1.789189 4.098937

2193

8 -1.999624 4.472414 0.000000

2439

6 0.000000 2.683225 -4.098937

2440

7 -1.999625 1.789190 4.098938

2441

8 -1.999624 4.472414 -0.000000

2194

2442

9 -0.000000 -2.683225 4.098937

2195

10 1.999624 -1.789189 -4.098937

2443

10 1.999625 -1.789190 -4.098938

2196

2444

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

2197

Tot -0.000000 -0.000000 -0.000000

2445

Tot -0.000000 0.000000 -0.000000

2198

2446

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

2199

2447

Max 4.472414

2200

2448

Res 2.190935 sqrt( Sum f_i^2 / 3N )

2210

2458

0.057273 0.380376 0.016763

2211

2459

0.037492 0.016763 0.365742

2212

2460

2213

siesta: Pressure (static): -656.35826044 kBar

2461

siesta: Pressure (static): -656.35827129 kBar

2214

2462

2215

2463

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

2216

2464

0.479953 0.061837 0.040479

2217

2465

0.061837 0.369295 0.018098

2218

2466

0.040479 0.018098 0.353495

2219

2467

2220

siesta: Pressure (total): -642.34226991 kBar

2468

siesta: Pressure (total): -642.34228010 kBar

2221

2469

2222

2470

siesta: E_kin PR = 5137.364 K

2223

2471

2250

2498

Folding of H and S is implicitly performed

2251

2499

<dSpData1D:S at geom step 16

2252

2500

<sparsity:sparsity for geom step 16

2253

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

2254

<dData1D:(new from dSpData1D) n=306, refcount: 1>

2501

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

2502

<dData1D:(new from dSpData1D) n=204, refcount: 1>

2255

2503

refcount: 1>

2256

New_DM. Step: 16

2504

new_DM -- step: 16

2257

2505

Initializing Density Matrix...

2258

DM after filling with atomic data:

2259

<dSpData2D:(DM initialized from atoms)

2506

DM filled with atomic data:

2507

<dSpData2D:DM initialized from atoms

2260

2508

<sparsity:sparsity for geom step 16

2261

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

2262

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

2509

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

2510

<dData2D:DM n=204 m=1, refcount: 1>

2263

2511

refcount: 1>

2512

2264

2513

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.62382277

2514

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

2265

2515

New grid distribution: 1

2266

1 1: 12 1: 6 1: 6

2267

2 1: 12 1: 6 7: 12

2268

3 1: 12 7: 12 1: 6

2269

4 1: 12 7: 12 7: 12

2516

1 1: 12 1: 6 1: 3

2517

2 1: 12 1: 6 4: 6

2518

3 1: 12 1: 6 7: 9

2519

4 1: 12 1: 6 10: 12

2520

5 1: 12 7: 12 1: 3

2521

6 1: 12 7: 12 4: 6

2522

7 1: 12 7: 12 7: 9

2523

8 1: 12 7: 12 10: 12

2270

2524

2271

2525

InitMesh: MESH = 24 x 24 x 24 = 13824

2272

2526

InitMesh: (bp) = 12 x 12 x 12 = 1728

2273

2527

InitMesh: Mesh cutoff (required, used) = 50.000 63.682 Ry

2274

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

2528

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

2275

2529

New grid distribution: 2

2276

1 1: 12 1: 6 1: 6

2277

2 1: 12 1: 6 7: 12

2278

3 1: 12 7: 12 1: 6

2279

4 1: 12 7: 12 7: 12

2530

1 6: 12 1: 6 1: 6

2531

2 7: 12 7: 12 1: 6

2532

3 1: 6 1: 6 7: 12

2533

4 1: 5 1: 6 1: 6

2534

5 7: 12 1: 6 7: 12

2535

6 1: 6 7: 12 1: 6

2536

7 1: 7 7: 12 7: 12

2537

8 8: 12 7: 12 7: 12

2280

2538

New grid distribution: 3

2281

1 1: 12 1: 6 1: 6

2282

2 1: 12 1: 6 7: 12

2283

3 1: 12 7: 12 1: 6

2284

4 1: 12 7: 12 7: 12

2539

1 1: 6 7: 12 7: 12

2540

2 7: 12 1: 6 1: 6

2541

3 7: 12 1: 6 7: 12

2542

4 7: 12 7: 12 1: 6

2543

5 1: 6 1: 6 7: 12

2544

6 1: 6 1: 6 1: 6

2545

7 7: 12 7: 12 7: 12

2546

8 1: 6 7: 12 1: 6

2285

2547

Setting up quadratic distribution...

2286

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

2287

PhiOnMesh: Number of (b)points on node 0 = 432

2288

PhiOnMesh: nlist on node 0 = 10095

2289

2290

siesta: Eharris(eV) = -2968.165848

2291

2292

2293

siesta: Eharris(eV) = -2968.165848

2294

2548

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

2549

PhiOnMesh: Number of (b)points on node 0 = 252

2550

PhiOnMesh: nlist on node 0 = 5649

2551

2552

siesta: Eharris(eV) = -2968.165850

2553

2554

2555

siesta: Eharris(eV) = -2968.165850

2556

2557

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

2558

Geom step, scf iteration, dmax: 16 1 1.795899

2295

2559

2296

2560

Using DM_out to compute the final energy and forces

2561

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

2297

2562

2298

2563

siesta: Atomic forces (eV/Ang):

2299

2564

1 0.000000 -0.000000 0.000000

2300

2565

2 -0.000000 0.000000 0.000000

2301

3 -0.000000 -0.000000 -0.000000

2302

4 -0.000000 -0.000000 -0.000000

2303

5 1.866363 -4.174358 0.000000

2304

6 -0.000000 2.504406 -3.825771

2305

7 -1.866363 1.669952 3.825771

2306

8 -1.866363 4.174358 0.000000

2307

9 -0.000000 -2.504406 3.825771

2308

10 1.866363 -1.669952 -3.825771

2566

3 -0.000001 -0.000000 0.000000

2567

4 0.000001 0.000000 -0.000000

2568

5 1.866362 -4.174358 -0.000000

2569

6 0.000000 2.504407 -3.825771

2570

7 -1.866361 1.669952 3.825771

2571

8 -1.866362 4.174358 0.000000

2572

9 -0.000000 -2.504407 3.825771

2573

10 1.866361 -1.669952 -3.825771

2309

2574

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

2310

Tot -0.000000 0.000000 -0.000000

2575

Tot -0.000000 -0.000000 -0.000000

2311

2576

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

2312

2577

Max 4.174358

2313

2578

Res 2.044924 sqrt( Sum f_i^2 / 3N )

2320

2585

2321

2586

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

2322

2587

0.485873 0.055139 0.036095

2323

0.055139 0.387199 0.016138

2588

0.055139 0.387200 0.016138

2324

2589

0.036095 0.016138 0.373111

2325

2590

2326

siesta: Pressure (static): -665.54241574 kBar

2591

siesta: Pressure (static): -665.54245335 kBar

2327

2592

2328

2593

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

2329

2594

0.482599 0.060266 0.039451

2330

2595

0.060266 0.374751 0.017639

2331

2596

0.039451 0.017639 0.359353

2332

2597

2333

siesta: Pressure (total): -649.79814944 kBar

2598

siesta: Pressure (total): -649.79818621 kBar

2334

2599

2335

2600

siesta: E_kin PR = 5982.393 K

2336

2601

2337

siesta: Temp_ion = 1300.399 K

2602

siesta: Temp_ion = 1300.400 K

2338

2603

2339

2604

====================================

2340

2605

Begin MD step = 17

2363

2628

Folding of H and S is implicitly performed

2364

2629

<dSpData1D:S at geom step 17

2365

2630

<sparsity:sparsity for geom step 17

2366

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

2367

<dData1D:(new from dSpData1D) n=306, refcount: 1>

2631

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

2632

<dData1D:(new from dSpData1D) n=204, refcount: 1>

2368

2633

refcount: 1>

2369

New_DM. Step: 17

2634

new_DM -- step: 17

2370

2635

Initializing Density Matrix...

2371

DM after filling with atomic data:

2372

<dSpData2D:(DM initialized from atoms)

2636

DM filled with atomic data:

2637

<dSpData2D:DM initialized from atoms

2373

2638

<sparsity:sparsity for geom step 17

2374

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

2375

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

2639

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

2640

<dData2D:DM n=204 m=1, refcount: 1>

2376

2641

refcount: 1>

2642

2377

2643

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.62876809

2644

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

2378

2645

New grid distribution: 1

2379

1 1: 12 1: 6 1: 6

2380

2 1: 12 1: 6 7: 12

2381

3 1: 12 7: 12 1: 6

2382

4 1: 12 7: 12 7: 12

2646

1 1: 12 1: 6 1: 3

2647

2 1: 12 1: 6 4: 6

2648

3 1: 12 1: 6 7: 9

2649

4 1: 12 1: 6 10: 12

2650

5 1: 12 7: 12 1: 3

2651

6 1: 12 7: 12 4: 6

2652

7 1: 12 7: 12 7: 9

2653

8 1: 12 7: 12 10: 12

2383

2654

2384

2655

InitMesh: MESH = 24 x 24 x 24 = 13824

2385

2656

InitMesh: (bp) = 12 x 12 x 12 = 1728

2386

2657

InitMesh: Mesh cutoff (required, used) = 50.000 63.709 Ry

2387

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

2658

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

2388

2659

New grid distribution: 2

2389

1 1: 12 1: 6 1: 6

2390

2 1: 12 1: 6 7: 12

2391

3 1: 12 7: 12 1: 6

2392

4 1: 12 7: 12 7: 12

2660

1 6: 12 1: 6 1: 6

2661

2 7: 12 7: 12 1: 6

2662

3 1: 6 1: 6 7: 12

2663

4 1: 5 1: 6 1: 6

2664

5 7: 12 1: 6 7: 12

2665

6 1: 6 7: 12 1: 6

2666

7 1: 7 7: 12 7: 12

2667

8 8: 12 7: 12 7: 12

2393

2668

New grid distribution: 3

2394

1 1: 12 1: 6 1: 6

2395

2 1: 12 1: 6 7: 12

2396

3 1: 12 7: 12 1: 6

2397

4 1: 12 7: 12 7: 12

2669

1 1: 6 7: 12 7: 12

2670

2 7: 12 1: 6 1: 6

2671

3 7: 12 1: 6 7: 12

2672

4 7: 12 7: 12 1: 6

2673

5 1: 6 1: 6 7: 12

2674

6 1: 6 1: 6 1: 6

2675

7 7: 12 7: 12 7: 12

2676

8 1: 6 7: 12 1: 6

2398

2677

Setting up quadratic distribution...

2399

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

2400

PhiOnMesh: Number of (b)points on node 0 = 432

2401

PhiOnMesh: nlist on node 0 = 10109

2402

2403

siesta: Eharris(eV) = -2968.322741

2404

2405

2406

siesta: Eharris(eV) = -2968.322741

2407

2678

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

2679

PhiOnMesh: Number of (b)points on node 0 = 252

2680

PhiOnMesh: nlist on node 0 = 5660

2681

2682

siesta: Eharris(eV) = -2968.322738

2683

2684

2685

siesta: Eharris(eV) = -2968.322738

2686

2687

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

2688

Geom step, scf iteration, dmax: 17 1 1.796159

2408

2689

2409

2690

Using DM_out to compute the final energy and forces

2691

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

2410

2692

2411

2693

siesta: Atomic forces (eV/Ang):

2412

2694

1 0.000000 -0.000000 0.000000

2413

2695

2 -0.000000 0.000000 0.000000

2414

3 -0.000000 -0.000000 -0.000000

2415

4 -0.000000 -0.000000 -0.000000

2416

5 1.727130 -3.862947 0.000000

2417

6 -0.000000 2.317575 -3.540365

2418

7 -1.727130 1.545372 3.540365

2419

8 -1.727130 3.862947 0.000000

2420

9 -0.000000 -2.317575 3.540365

2421

10 1.727130 -1.545372 -3.540365

2422

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

2423

Tot -0.000000 0.000000 -0.000000

2424

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

2425

Max 3.862947

2696

3 0.000001 0.000000 -0.000001

2697

4 -0.000001 -0.000000 0.000001

2698

5 1.727129 -3.862946 -0.000001

2699

6 -0.000000 2.317574 -3.540364

2700

7 -1.727130 1.545371 3.540365

2701

8 -1.727129 3.862946 0.000001

2702

9 0.000000 -2.317574 3.540364

2703

10 1.727130 -1.545371 -3.540365

2704

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

2705

Tot -0.000000 -0.000000 -0.000000

2706

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

2707

Max 3.862946

2426

2708

Res 1.892371 sqrt( Sum f_i^2 / 3N )

2427

2709

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

2428

Max 3.862947 constrained

2710

Max 3.862946 constrained

2429

2711

2430

2712

Stress-tensor-Voigt (kbar): 778.13 610.11 586.12 93.89 27.48 61.46

2431

2713

(Free)E + p*V (eV/cell) -2983.7776

2436

2718

0.052910 0.394611 0.015486

2437

2719

0.034636 0.015486 0.381092

2438

2720

2439

siesta: Pressure (static): -675.59062260 kBar

2721

siesta: Pressure (static): -675.59059767 kBar

2440

2722

2441

2723

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

2442

2724

0.485662 0.058598 0.038359

2443

2725

0.058598 0.380799 0.017151

2444

2726

0.038359 0.017151 0.365826

2445

2727

2446

siesta: Pressure (total): -658.12104347 kBar

2728

siesta: Pressure (total): -658.12101766 kBar

2447

2729

2448

2730

siesta: E_kin PR = 6904.115 K

2449

2731

2476

2758

Folding of H and S is implicitly performed

2477

2759

<dSpData1D:S at geom step 18

2478

2760

<sparsity:sparsity for geom step 18

2479

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

2480

<dData1D:(new from dSpData1D) n=306, refcount: 1>

2761

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

2762

<dData1D:(new from dSpData1D) n=204, refcount: 1>

2481

2763

refcount: 1>

2482

New_DM. Step: 18

2764

new_DM -- step: 18

2483

2765

Initializing Density Matrix...

2484

DM after filling with atomic data:

2485

<dSpData2D:(DM initialized from atoms)

2766

DM filled with atomic data:

2767

<dSpData2D:DM initialized from atoms

2486

2768

<sparsity:sparsity for geom step 18

2487

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

2488

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

2769

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

2770

<dData2D:DM n=204 m=1, refcount: 1>

2489

2771

refcount: 1>

2772

2490

2773

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.63411128

2774

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

2491

2775

New grid distribution: 1

2492

1 1: 12 1: 6 1: 6

2493

2 1: 12 1: 6 7: 12

2494

3 1: 12 7: 12 1: 6

2495

4 1: 12 7: 12 7: 12

2776

1 1: 12 1: 6 1: 3

2777

2 1: 12 1: 6 4: 6

2778

3 1: 12 1: 6 7: 9

2779

4 1: 12 1: 6 10: 12

2780

5 1: 12 7: 12 1: 3

2781

6 1: 12 7: 12 4: 6

2782

7 1: 12 7: 12 7: 9

2783

8 1: 12 7: 12 10: 12

2496

2784

2497

2785

InitMesh: MESH = 24 x 24 x 24 = 13824

2498

2786

InitMesh: (bp) = 12 x 12 x 12 = 1728

2499

2787

InitMesh: Mesh cutoff (required, used) = 50.000 63.737 Ry

2500

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

2788

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

2501

2789

New grid distribution: 2

2502

1 1: 12 1: 6 1: 6

2503

2 1: 12 1: 6 7: 12

2504

3 1: 12 7: 12 1: 6

2505

4 1: 12 7: 12 7: 12

2790

1 6: 12 1: 6 1: 6

2791

2 7: 12 7: 12 1: 6

2792

3 1: 6 1: 6 7: 12

2793

4 1: 5 1: 6 1: 6

2794

5 7: 12 1: 6 7: 12

2795

6 1: 6 7: 12 1: 6

2796

7 1: 7 7: 12 7: 12

2797

8 8: 12 7: 12 7: 12

2506

2798

New grid distribution: 3

2507

1 1: 12 1: 6 1: 6

2508

2 1: 12 1: 6 7: 12

2509

3 1: 12 7: 12 1: 6

2510

4 1: 12 7: 12 7: 12

2799

1 1: 6 7: 12 7: 12

2800

2 7: 12 1: 6 1: 6

2801

3 7: 12 1: 6 7: 12

2802

4 7: 12 7: 12 1: 6

2803

5 1: 6 1: 6 7: 12

2804

6 1: 6 1: 6 1: 6

2805

7 7: 12 7: 12 7: 12

2806

8 1: 6 7: 12 1: 6

2511

2807

Setting up quadratic distribution...

2512

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

2513

PhiOnMesh: Number of (b)points on node 0 = 432

2514

PhiOnMesh: nlist on node 0 = 10112

2515

2516

siesta: Eharris(eV) = -2968.475869

2517

2518

2519

siesta: Eharris(eV) = -2968.475869

2520

2808

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

2809

PhiOnMesh: Number of (b)points on node 0 = 252

2810

PhiOnMesh: nlist on node 0 = 5666

2811

2812

siesta: Eharris(eV) = -2968.475869

2813

2814

2815

siesta: Eharris(eV) = -2968.475869

2816

2817

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

2818

Geom step, scf iteration, dmax: 18 1 1.796449

2521

2819

2522

2820

Using DM_out to compute the final energy and forces

2821

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

2523

2822

2524

2823

siesta: Atomic forces (eV/Ang):

2525

2824

1 0.000000 -0.000000 0.000000

2526

2 -0.000000 0.000000 0.000000

2527

3 -0.000000 -0.000000 -0.000000

2528

4 -0.000000 -0.000000 -0.000000

2529

5 1.564995 -3.500312 0.000000

2530

6 -0.000000 2.100012 -3.208012

2531

7 -1.564995 1.400300 3.208012

2532

8 -1.564995 3.500312 0.000000

2533

9 -0.000000 -2.100012 3.208012

2534

10 1.564995 -1.400300 -3.208012

2825

2 0.000000 0.000000 0.000000

2826

3 -0.000000 -0.000000 0.000000

2827

4 0.000000 0.000000 -0.000000

2828

5 1.564994 -3.500311 -0.000000

2829

6 -0.000001 2.100012 -3.208011

2830

7 -1.564994 1.400299 3.208012

2831

8 -1.564994 3.500311 0.000000

2832

9 0.000001 -2.100012 3.208011

2833

10 1.564994 -1.400299 -3.208012

2535

2834

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

2536

2835

Tot -0.000000 -0.000000 -0.000000

2537

2836

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

2538

Max 3.500312

2837

Max 3.500311

2539

2838

Res 1.714724 sqrt( Sum f_i^2 / 3N )

2540

2839

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

2541

Max 3.500312 constrained

2840

Max 3.500311 constrained

2542

2841

2543

2842

Stress-tensor-Voigt (kbar): 785.31 625.18 602.31 89.49 26.19 58.58

2544

2843

(Free)E + p*V (eV/cell) -2984.4152

2549

2848

0.049611 0.405356 0.014520

2550

2849

0.032476 0.014520 0.392680

2551

2850

2552

siesta: Pressure (static): -690.10380500 kBar

2851

siesta: Pressure (static): -690.10377547 kBar

2553

2852

2554

2853

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

2555

2854

0.490150 0.055852 0.036561

2556

2855

0.055852 0.390201 0.016347

2557

2856

0.036561 0.016347 0.375931

2558

2857

2559

siesta: Pressure (total): -670.93560393 kBar

2858

siesta: Pressure (total): -670.93557363 kBar

2560

2859

2561

2860

siesta: E_kin PR = 7909.944 K

2562

2861

2589

2888

Folding of H and S is implicitly performed

2590

2889

<dSpData1D:S at geom step 19

2591

2890

<sparsity:sparsity for geom step 19

2592

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

2593

<dData1D:(new from dSpData1D) n=306, refcount: 1>

2891

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

2892

<dData1D:(new from dSpData1D) n=204, refcount: 1>

2594

2893

refcount: 1>

2595

New_DM. Step: 19

2894

new_DM -- step: 19

2596

2895

Initializing Density Matrix...

2597

DM after filling with atomic data:

2598

<dSpData2D:(DM initialized from atoms)

2896

DM filled with atomic data:

2897

<dSpData2D:DM initialized from atoms

2599

2898

<sparsity:sparsity for geom step 19

2600

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

2601

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

2899

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

2900

<dData2D:DM n=204 m=1, refcount: 1>

2602

2901

refcount: 1>

2902

2603

2903

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.63986865

2904

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

2604

2905

New grid distribution: 1

2605

1 1: 12 1: 6 1: 6

2606

2 1: 12 1: 6 7: 12

2607

3 1: 12 7: 12 1: 6

2608

4 1: 12 7: 12 7: 12

2906

1 1: 12 1: 6 1: 3

2907

2 1: 12 1: 6 4: 6

2908

3 1: 12 1: 6 7: 9

2909

4 1: 12 1: 6 10: 12

2910

5 1: 12 7: 12 1: 3

2911

6 1: 12 7: 12 4: 6

2912

7 1: 12 7: 12 7: 9

2913

8 1: 12 7: 12 10: 12

2609

2914

2610

2915

InitMesh: MESH = 24 x 24 x 24 = 13824

2611

2916

InitMesh: (bp) = 12 x 12 x 12 = 1728

2612

2917

InitMesh: Mesh cutoff (required, used) = 50.000 63.767 Ry

2613

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

2918

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

2614

2919

New grid distribution: 2

2615

1 1: 12 1: 6 1: 6

2616

2 1: 12 1: 6 7: 12

2617

3 1: 12 7: 12 1: 6

2618

4 1: 12 7: 12 7: 12

2920

1 6: 12 1: 6 1: 6

2921

2 7: 12 7: 12 1: 6

2922

3 1: 6 1: 6 7: 12

2923

4 1: 5 1: 6 1: 6

2924

5 7: 12 1: 6 7: 12

2925

6 1: 6 7: 12 1: 6

2926

7 1: 7 7: 12 7: 12

2927

8 8: 12 7: 12 7: 12

2619

2928

New grid distribution: 3

2620

1 1: 12 1: 6 1: 6

2621

2 1: 12 1: 6 7: 12

2622

3 1: 12 7: 12 1: 6

2623

4 1: 12 7: 12 7: 12

2929

1 1: 6 7: 12 7: 12

2930

2 7: 12 1: 6 1: 6

2931

3 7: 12 1: 6 7: 12

2932

4 7: 12 7: 12 1: 6

2933

5 1: 6 1: 6 7: 12

2934

6 1: 6 1: 6 1: 6

2935

7 7: 12 7: 12 7: 12

2936

8 1: 6 7: 12 1: 6

2624

2937

Setting up quadratic distribution...

2625

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

2626

PhiOnMesh: Number of (b)points on node 0 = 432

2627

PhiOnMesh: nlist on node 0 = 10141

2628

2629

siesta: Eharris(eV) = -2968.623561

2630

2631

2632

siesta: Eharris(eV) = -2968.623561

2633

2938

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

2939

PhiOnMesh: Number of (b)points on node 0 = 252

2940

PhiOnMesh: nlist on node 0 = 5689

2941

2942

siesta: Eharris(eV) = -2968.623562

2943

2944

2945

siesta: Eharris(eV) = -2968.623562

2946

2947

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

2948

Geom step, scf iteration, dmax: 19 1 1.796715

2634

2949

2635

2950

Using DM_out to compute the final energy and forces

2951

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

2636

2952

2637

2953

siesta: Atomic forces (eV/Ang):

2638

2954

1 0.000000 -0.000000 0.000000

2639

2 -0.000000 0.000000 0.000000

2640

3 -0.000000 -0.000000 -0.000000

2641

4 -0.000000 -0.000000 -0.000000

2955

2 0.000000 0.000000 0.000000

2956

3 -0.000000 0.000001 0.000001

2957

4 0.000000 -0.000001 -0.000001

2642

2958

5 1.407123 -3.147211 0.000000

2643

6 -0.000000 1.888169 -2.884398

2644

7 -1.407123 1.259042 2.884398

2645

8 -1.407123 3.147211 0.000000

2646

9 -0.000000 -1.888169 2.884398

2647

10 1.407123 -1.259042 -2.884398

2959

6 -0.000000 1.888169 -2.884397

2960

7 -1.407123 1.259041 2.884397

2961

8 -1.407123 3.147211 -0.000000

2962

9 0.000000 -1.888169 2.884397

2963

10 1.407123 -1.259041 -2.884397

2648

2964

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

2649

Tot -0.000000 -0.000000 -0.000000

2965

Tot -0.000000 -0.000000 0.000000

2650

2966

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

2651

2967

Max 3.147211

2652

2968

Res 1.541748 sqrt( Sum f_i^2 / 3N )

2662

2978

0.046306 0.416825 0.013553

2663

2979

0.030313 0.013553 0.404993

2664

2980

2665

siesta: Pressure (static): -705.77122545 kBar

2981

siesta: Pressure (static): -705.77118027 kBar

2666

2982

2667

2983

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

2668

2984

0.495363 0.053082 0.034749

2669

2985

0.053082 0.400371 0.015536

2670

2986

0.034749 0.015536 0.386808

2671

2987

2672

siesta: Pressure (total): -684.96063818 kBar

2988

siesta: Pressure (total): -684.96059248 kBar

2673

2989

2674

2990

siesta: E_kin PR = 9008.840 K

2675

2991

2702

3018

Folding of H and S is implicitly performed

2703

3019

<dSpData1D:S at geom step 20

2704

3020

<sparsity:sparsity for geom step 20

2705

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

2706

<dData1D:(new from dSpData1D) n=306, refcount: 1>

3021

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

3022

<dData1D:(new from dSpData1D) n=204, refcount: 1>

2707

3023

refcount: 1>

2708

New_DM. Step: 20

3024

new_DM -- step: 20

2709

3025

Initializing Density Matrix...

2710

DM after filling with atomic data:

2711

<dSpData2D:(DM initialized from atoms)

3026

DM filled with atomic data:

3027

<dSpData2D:DM initialized from atoms

2712

3028

<sparsity:sparsity for geom step 20

2713

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

2714

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

3029

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

3030

<dData2D:DM n=204 m=1, refcount: 1>

2715

3031

refcount: 1>

3032

2716

3033

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.64605798

3034

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

2717

3035

New grid distribution: 1

2718

1 1: 12 1: 6 1: 6

2719

2 1: 12 1: 6 7: 12

2720

3 1: 12 7: 12 1: 6

2721

4 1: 12 7: 12 7: 12

3036

1 1: 12 1: 6 1: 3

3037

2 1: 12 1: 6 4: 6

3038

3 1: 12 1: 6 7: 9

3039

4 1: 12 1: 6 10: 12

3040

5 1: 12 7: 12 1: 3

3041

6 1: 12 7: 12 4: 6

3042

7 1: 12 7: 12 7: 9

3043

8 1: 12 7: 12 10: 12

2722

3044

2723

3045

InitMesh: MESH = 24 x 24 x 24 = 13824

2724

3046

InitMesh: (bp) = 12 x 12 x 12 = 1728

2725

3047

InitMesh: Mesh cutoff (required, used) = 50.000 63.799 Ry

2726

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

3048

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

2727

3049

New grid distribution: 2

2728

1 1: 12 1: 6 1: 6

2729

2 1: 12 1: 6 7: 12

2730

3 1: 12 7: 12 1: 6

2731

4 1: 12 7: 12 7: 12

3050

1 6: 12 1: 6 1: 6

3051

2 7: 12 7: 12 1: 6

3052

3 1: 6 1: 6 7: 12

3053

4 1: 5 1: 6 1: 6

3054

5 7: 12 1: 6 7: 12

3055

6 1: 6 7: 12 1: 6

3056

7 1: 7 7: 12 7: 12

3057

8 8: 12 7: 12 7: 12

2732

3058

New grid distribution: 3

2733

1 1: 12 1: 6 1: 6

2734

2 1: 12 1: 6 7: 12

2735

3 1: 12 7: 12 1: 6

2736

4 1: 12 7: 12 7: 12

3059

1 1: 6 7: 12 7: 12

3060

2 7: 12 1: 6 1: 6

3061

3 7: 12 1: 6 7: 12

3062

4 7: 12 7: 12 1: 6

3063

5 1: 6 1: 6 7: 12

3064

6 1: 6 1: 6 1: 6

3065

7 7: 12 7: 12 7: 12

3066

8 1: 6 7: 12 1: 6

2737

3067

Setting up quadratic distribution...

2738

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

2739

PhiOnMesh: Number of (b)points on node 0 = 432

2740

PhiOnMesh: nlist on node 0 = 10168

2741

2742

siesta: Eharris(eV) = -2968.763427

2743

2744

2745

siesta: Eharris(eV) = -2968.763427

2746

3068

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

3069

PhiOnMesh: Number of (b)points on node 0 = 252

3070

PhiOnMesh: nlist on node 0 = 5697

3071

3072

siesta: Eharris(eV) = -2968.763428

3073

3074

3075

siesta: Eharris(eV) = -2968.763428

3076

3077

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

3078

Geom step, scf iteration, dmax: 20 1 1.797006

2747

3079

2748

3080

Using DM_out to compute the final energy and forces

3081

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

2749

3082

2750

3083

siesta: Atomic forces (eV/Ang):

2751

3084

1 0.000000 -0.000000 0.000000

2752

2 -0.000000 0.000000 0.000000

2753

3 -0.000000 -0.000000 -0.000000

2754

4 -0.000000 -0.000000 -0.000000

2755

5 1.210650 -2.707774 0.000000

2756

6 -0.000000 1.624529 -2.481657

3085

2 0.000000 0.000000 0.000000

3086

3 -0.000000 -0.000000 -0.000001

3087

4 0.000000 0.000000 0.000001

3088

5 1.210651 -2.707775 0.000001

3089

6 -0.000000 1.624530 -2.481657

2757

3090

7 -1.210650 1.083245 2.481657

2758

8 -1.210650 2.707774 0.000000

2759

9 -0.000000 -1.624529 2.481657

3091

8 -1.210651 2.707775 -0.000001

3092

9 0.000000 -1.624530 2.481657

2760

3093

10 1.210650 -1.083245 -2.481657

2761

3094

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

2762

Tot -0.000000 -0.000000 -0.000000

3095

Tot -0.000000 -0.000000 0.000000

2763

3096

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

2764

Max 2.707774

3097

Max 2.707775

2765

3098

Res 1.326478 sqrt( Sum f_i^2 / 3N )

2766

3099

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

2767

Max 2.707774 constrained

3100

Max 2.707775 constrained

2768

3101

2769

Stress-tensor-Voigt (kbar): 801.74 662.11 642.18 78.03 22.84 51.08

3102

Stress-tensor-Voigt (kbar): 801.74 662.12 642.18 78.03 22.84 51.08

2770

3103

(Free)E + p*V (eV/cell) -2985.9298

2771

3104

Target enthalpy (eV/cell) -2940.3648

2772

3105

2775

3108

0.041415 0.430943 0.012121

2776

3109

0.027111 0.012121 0.420361

2777

3110

2778

siesta: Pressure (static): -724.38389990 kBar

3111

siesta: Pressure (static): -724.38393876 kBar

2779

3112

2780

3113

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

2781

3114

0.500404 0.048699 0.031879

2782

3115

0.048699 0.413255 0.014253

2783

3116

0.031879 0.014253 0.400812

2784

3117

2785

siesta: Pressure (total): -702.01265757 kBar

3118

siesta: Pressure (total): -702.01269622 kBar

2786

3119

2787

3120

siesta: E_kin PR = 10210.456 K

2788

3121

2815

3148

Folding of H and S is implicitly performed

2816

3149

<dSpData1D:S at geom step 21

2817

3150

<sparsity:sparsity for geom step 21

2818

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

2819

<dData1D:(new from dSpData1D) n=306, refcount: 1>

3151

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

3152

<dData1D:(new from dSpData1D) n=204, refcount: 1>

2820

3153

refcount: 1>

2821

New_DM. Step: 21

3154

new_DM -- step: 21

2822

3155

Initializing Density Matrix...

2823

DM after filling with atomic data:

2824

<dSpData2D:(DM initialized from atoms)

3156

DM filled with atomic data:

3157

<dSpData2D:DM initialized from atoms

2825

3158

<sparsity:sparsity for geom step 21

2826

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

2827

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

3159

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

3160

<dData2D:DM n=204 m=1, refcount: 1>

2828

3161

refcount: 1>

3162

2829

3163

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.65270095

3164

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

2830

3165

New grid distribution: 1

2831

1 1: 12 1: 6 1: 6

2832

2 1: 12 1: 6 7: 12

2833

3 1: 12 7: 12 1: 6

2834

4 1: 12 7: 12 7: 12

3166

1 1: 12 1: 6 1: 3

3167

2 1: 12 1: 6 4: 6

3168

3 1: 12 1: 6 7: 9

3169

4 1: 12 1: 6 10: 12

3170

5 1: 12 7: 12 1: 3

3171

6 1: 12 7: 12 4: 6

3172

7 1: 12 7: 12 7: 9

3173

8 1: 12 7: 12 10: 12

2835

3174

2836

3175

InitMesh: MESH = 24 x 24 x 24 = 13824

2837

3176

InitMesh: (bp) = 12 x 12 x 12 = 1728

2838

3177

InitMesh: Mesh cutoff (required, used) = 50.000 63.833 Ry

2839

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

3178

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

2840

3179

New grid distribution: 2

2841

1 1: 12 1: 6 1: 6

2842

2 1: 12 1: 6 7: 12

2843

3 1: 12 7: 12 1: 6

2844

4 1: 12 7: 12 7: 12

3180

1 6: 12 1: 6 1: 6

3181

2 7: 12 7: 12 1: 6

3182

3 1: 6 1: 6 7: 12

3183

4 1: 5 1: 6 1: 6

3184

5 7: 12 1: 6 7: 12

3185

6 1: 6 7: 12 1: 6

3186

7 1: 7 7: 12 7: 12

3187

8 8: 12 7: 12 7: 12

2845

3188

New grid distribution: 3

2846

1 1: 12 1: 6 1: 6

2847

2 1: 12 1: 6 7: 12

2848

3 1: 12 7: 12 1: 6

2849

4 1: 12 7: 12 7: 12

3189

1 1: 6 7: 12 7: 12

3190

2 7: 12 1: 6 1: 6

3191

3 7: 12 1: 6 7: 12

3192

4 7: 12 7: 12 1: 6

3193

5 1: 6 1: 6 7: 12

3194

6 1: 6 1: 6 1: 6

3195

7 7: 12 7: 12 7: 12

3196

8 1: 6 7: 12 1: 6

2850

3197

Setting up quadratic distribution...

2851

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

2852

PhiOnMesh: Number of (b)points on node 0 = 432

2853

PhiOnMesh: nlist on node 0 = 10188

2854

2855

siesta: Eharris(eV) = -2968.893522

2856

2857

2858

siesta: Eharris(eV) = -2968.893522

2859

3198

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

3199

PhiOnMesh: Number of (b)points on node 0 = 252

3200

PhiOnMesh: nlist on node 0 = 5712

3201

3202

siesta: Eharris(eV) = -2968.893523

3203

3204

3205

siesta: Eharris(eV) = -2968.893523

3206

3207

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

3208

Geom step, scf iteration, dmax: 21 1 1.797320

2860

3209

2861

3210

Using DM_out to compute the final energy and forces

3211

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

2862

3212

2863

3213

siesta: Atomic forces (eV/Ang):

2864

3214

1 0.000000 -0.000000 0.000000

2865

2 -0.000000 0.000000 0.000000

2866

3 -0.000000 -0.000000 -0.000000

2867

4 -0.000000 -0.000000 -0.000000

2868

5 1.037056 -2.319508 0.000000

2869

6 -0.000000 1.391589 -2.125814

2870

7 -1.037056 0.927919 2.125814

2871

8 -1.037056 2.319508 0.000000

2872

9 0.000000 -1.391589 2.125814

2873

10 1.037056 -0.927919 -2.125814

2874

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

2875

Tot -0.000000 -0.000000 -0.000000

2876

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

2877

Max 2.319508

3215

2 0.000000 -0.000000 0.000000

3216

3 0.000000 0.000000 -0.000000

3217

4 -0.000000 -0.000000 0.000000

3218

5 1.037055 -2.319509 0.000000

3219

6 0.000000 1.391590 -2.125814

3220

7 -1.037056 0.927920 2.125814

3221

8 -1.037055 2.319509 -0.000000

3222

9 -0.000000 -1.391590 2.125814

3223

10 1.037056 -0.927920 -2.125814

3224

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

3225

Tot -0.000000 -0.000000 0.000000

3226

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

3227

Max 2.319509

2878

3228

Res 1.136275 sqrt( Sum f_i^2 / 3N )

2879

3229

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

2880

Max 2.319508 constrained

3230

Max 2.319509 constrained

2881

3231

2882

3232

Stress-tensor-Voigt (kbar): 809.58 678.10 659.32 73.47 21.50 48.10

2883

3233

(Free)E + p*V (eV/cell) -2986.5395

2888

3238

0.038104 0.442061 0.011152

2889

3239

0.024943 0.011152 0.432325

2890

3240

2891

siesta: Pressure (static): -739.48432382 kBar

3241

siesta: Pressure (static): -739.48430249 kBar

2892

3242

2893

3243

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

2894

3244

0.505296 0.045859 0.030020

2895

3245

0.045859 0.423231 0.013422

2896

3246

0.030020 0.013422 0.411513

2897

3247

2898

siesta: Pressure (total): -715.66780592 kBar

3248

siesta: Pressure (total): -715.66778443 kBar

2899

3249

2900

3250

siesta: E_kin PR = 11520.177 K

2901

3251

2928

3278

Folding of H and S is implicitly performed

2929

3279

<dSpData1D:S at geom step 22

2930

3280

<sparsity:sparsity for geom step 22

2931

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

2932

<dData1D:(new from dSpData1D) n=306, refcount: 1>

3281

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

3282

<dData1D:(new from dSpData1D) n=204, refcount: 1>

2933

3283

refcount: 1>

2934

New_DM. Step: 22

3284

new_DM -- step: 22

2935

3285

Initializing Density Matrix...

2936

DM after filling with atomic data:

2937

<dSpData2D:(DM initialized from atoms)

3286

DM filled with atomic data:

3287

<dSpData2D:DM initialized from atoms

2938

3288

<sparsity:sparsity for geom step 22

2939

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

2940

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

3289

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

3290

<dData2D:DM n=204 m=1, refcount: 1>

2941

3291

refcount: 1>

3292

2942

3293

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.65981711

3294

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

2943

3295

New grid distribution: 1

2944

1 1: 12 1: 6 1: 6

2945

2 1: 12 1: 6 7: 12

2946

3 1: 12 7: 12 1: 6

2947

4 1: 12 7: 12 7: 12

3296

1 1: 12 1: 6 1: 3

3297

2 1: 12 1: 6 4: 6

3298

3 1: 12 1: 6 7: 9

3299

4 1: 12 1: 6 10: 12

3300

5 1: 12 7: 12 1: 3

3301

6 1: 12 7: 12 4: 6

3302

7 1: 12 7: 12 7: 9

3303

8 1: 12 7: 12 10: 12

2948

3304

2949

3305

InitMesh: MESH = 24 x 24 x 24 = 13824

2950

3306

InitMesh: (bp) = 12 x 12 x 12 = 1728

2951

3307

InitMesh: Mesh cutoff (required, used) = 50.000 63.868 Ry

2952

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

3308

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

2953

3309

New grid distribution: 2

2954

1 1: 12 1: 6 1: 6

2955

2 1: 12 1: 6 7: 12

2956

3 1: 12 7: 12 1: 6

2957

4 1: 12 7: 12 7: 12

3310

1 6: 12 1: 6 1: 6

3311

2 7: 12 7: 12 1: 6

3312

3 1: 6 1: 6 7: 12

3313

4 1: 5 1: 6 1: 6

3314

5 7: 12 1: 6 7: 12

3315

6 1: 6 7: 12 1: 6

3316

7 1: 7 7: 12 7: 12

3317

8 8: 12 7: 12 7: 12

2958

3318

New grid distribution: 3

2959

1 1: 12 1: 6 1: 6

2960

2 1: 12 1: 6 7: 12

2961

3 1: 12 7: 12 1: 6

2962

4 1: 12 7: 12 7: 12

3319

1 1: 6 7: 12 7: 12

3320

2 7: 12 1: 6 1: 6

3321

3 7: 12 1: 6 7: 12

3322

4 7: 12 7: 12 1: 6

3323

5 1: 6 1: 6 7: 12

3324

6 1: 6 1: 6 1: 6

3325

7 7: 12 7: 12 7: 12

3326

8 1: 6 7: 12 1: 6

2963

3327

Setting up quadratic distribution...

2964

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

2965

PhiOnMesh: Number of (b)points on node 0 = 432

2966

PhiOnMesh: nlist on node 0 = 10201

2967

2968

siesta: Eharris(eV) = -2969.013599

2969

2970

2971

siesta: Eharris(eV) = -2969.013599

2972

3328

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

3329

PhiOnMesh: Number of (b)points on node 0 = 252

3330

PhiOnMesh: nlist on node 0 = 5728

3331

3332

siesta: Eharris(eV) = -2969.013596

3333

3334

3335

siesta: Eharris(eV) = -2969.013596

3336

3337

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

3338

Geom step, scf iteration, dmax: 22 1 1.797676

2973

3339

2974

3340

Using DM_out to compute the final energy and forces

3341

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

2975

3342

2976

3343

siesta: Atomic forces (eV/Ang):

2977

3344

1 0.000000 -0.000000 0.000000

2978

2 -0.000000 0.000000 0.000000

2979

3 -0.000000 -0.000000 -0.000000

2980

4 -0.000000 -0.000000 -0.000000

2981

5 0.872567 -1.951608 0.000000

2982

6 -0.000000 1.170867 -1.788636

2983

7 -0.872567 0.780741 1.788636

3345

2 0.000000 0.000000 0.000000

3346

3 -0.000000 -0.000001 0.000001

3347

4 0.000000 0.000001 -0.000001

3348

5 0.872567 -1.951608 -0.000000

3349

6 0.000001 1.170867 -1.788636

3350

7 -0.872567 0.780741 1.788635

2984

3351

8 -0.872567 1.951608 0.000000

2985

9 -0.000000 -1.170867 1.788636

2986

10 0.872567 -0.780741 -1.788636

3352

9 -0.000001 -1.170867 1.788636

3353

10 0.872567 -0.780741 -1.788635

2987

3354

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

2988

Tot -0.000000 -0.000000 -0.000000

3355

Tot -0.000000 -0.000000 0.000000

2989

3356

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

2990

3357

Max 1.951608

2991

3358

Res 0.956049 sqrt( Sum f_i^2 / 3N )

3001

3368

0.035492 0.450924 0.010388

3002

3369

0.023234 0.010388 0.441855

3003

3370

3004

siesta: Pressure (static): -751.54442207 kBar

3371

siesta: Pressure (static): -751.54444291 kBar

3005

3372

3006

3373

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

3007

3374

0.509213 0.043672 0.028588

3008

3375

0.043672 0.431061 0.012782

3009

3376

0.028588 0.012782 0.419902

3010

3377

3011

siesta: Pressure (total): -726.42233649 kBar

3378

siesta: Pressure (total): -726.42235698 kBar

3012

3379

3013

3380

siesta: E_kin PR = 12935.473 K

3014

3381

3041

3408

Folding of H and S is implicitly performed

3042

3409

<dSpData1D:S at geom step 23

3043

3410

<sparsity:sparsity for geom step 23

3044

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

3045

<dData1D:(new from dSpData1D) n=306, refcount: 1>

3411

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

3412

<dData1D:(new from dSpData1D) n=204, refcount: 1>

3046

3413

refcount: 1>

3047

New_DM. Step: 23

3414

new_DM -- step: 23

3048

3415

Initializing Density Matrix...

3049

DM after filling with atomic data:

3050

<dSpData2D:(DM initialized from atoms)

3416

DM filled with atomic data:

3417

<dSpData2D:DM initialized from atoms

3051

3418

<sparsity:sparsity for geom step 23

3052

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

3053

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

3419

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

3420

<dData2D:DM n=204 m=1, refcount: 1>

3054

3421

refcount: 1>

3422

3055

3423

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.66742475

3424

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

3056

3425

New grid distribution: 1

3057

1 1: 12 1: 6 1: 6

3058

2 1: 12 1: 6 7: 12

3059

3 1: 12 7: 12 1: 6

3060

4 1: 12 7: 12 7: 12

3426

1 1: 12 1: 6 1: 3

3427

2 1: 12 1: 6 4: 6

3428

3 1: 12 1: 6 7: 9

3429

4 1: 12 1: 6 10: 12

3430

5 1: 12 7: 12 1: 3

3431

6 1: 12 7: 12 4: 6

3432

7 1: 12 7: 12 7: 9

3433

8 1: 12 7: 12 10: 12

3061

3434

3062

3435

InitMesh: MESH = 24 x 24 x 24 = 13824

3063

3436

InitMesh: (bp) = 12 x 12 x 12 = 1728

3064

3437

InitMesh: Mesh cutoff (required, used) = 50.000 63.905 Ry

3065

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

3438

ExtMesh (bp) on 0 = 56 x 50 x 47 = 131600

3066

3439

New grid distribution: 2

3067

1 1: 12 1: 6 1: 6

3068

2 1: 12 1: 6 7: 12

3069

3 1: 12 7: 12 1: 6

3070

4 1: 12 7: 12 7: 12

3440

1 6: 12 1: 6 1: 6

3441

2 7: 12 7: 12 1: 6

3442

3 1: 6 1: 6 7: 12

3443

4 1: 5 1: 6 1: 6

3444

5 7: 12 1: 6 7: 12

3445

6 1: 6 7: 12 1: 6

3446

7 1: 7 7: 12 7: 12

3447

8 8: 12 7: 12 7: 12

3071

3448

New grid distribution: 3

3072

1 1: 12 1: 6 1: 6

3073

2 1: 12 1: 6 7: 12

3074

3 1: 12 7: 12 1: 6

3075

4 1: 12 7: 12 7: 12

3449

1 1: 6 7: 12 7: 12

3450

2 7: 12 1: 6 1: 6

3451

3 7: 12 1: 6 7: 12

3452

4 7: 12 7: 12 1: 6

3453

5 1: 6 1: 6 7: 12

3454

6 1: 6 1: 6 1: 6

3455

7 7: 12 7: 12 7: 12

3456

8 1: 6 7: 12 1: 6

3076

3457

Setting up quadratic distribution...

3077

ExtMesh (bp) on 0 = 56 x 50 x 50 = 140000

3078

PhiOnMesh: Number of (b)points on node 0 = 432

3079

PhiOnMesh: nlist on node 0 = 10247

3080

3081

siesta: Eharris(eV) = -2969.124156

3082

3083

3084

siesta: Eharris(eV) = -2969.124156

3085

3458

ExtMesh (bp) on 0 = 51 x 50 x 50 = 127500

3459

PhiOnMesh: Number of (b)points on node 0 = 252

3460

PhiOnMesh: nlist on node 0 = 5750

3461

3462

siesta: Eharris(eV) = -2969.124159

3463

3464

3465

siesta: Eharris(eV) = -2969.124159

3466

3467

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

3468

Geom step, scf iteration, dmax: 23 1 1.798071

3086

3469

3087

3470

Using DM_out to compute the final energy and forces

3471

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

3088

3472

3089

3473

siesta: Atomic forces (eV/Ang):

3090

1 0.000000 -0.000000 0.000000

3091

2 -0.000000 0.000000 0.000000

3092

3 -0.000000 -0.000000 -0.000000

3093

4 -0.000000 -0.000000 -0.000000

3094

5 0.715692 -1.600736 0.000000

3095

6 -0.000000 0.960362 -1.467064

3474

1 -0.000000 -0.000000 0.000000

3475

2 0.000000 -0.000000 0.000000

3476

3 -0.000000 -0.000000 0.000000

3477

4 0.000000 0.000000 -0.000000

3478

5 0.715692 -1.600736 -0.000000

3479

6 0.000000 0.960362 -1.467065

3096

3480

7 -0.715692 0.640375 1.467064

3097

3481

8 -0.715692 1.600736 0.000000

3098

9 -0.000000 -0.960362 1.467064

3482

9 -0.000000 -0.960362 1.467065

3099

3483

10 0.715692 -0.640375 -1.467064

3100

3484

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

3101

Tot -0.000000 -0.000000 -0.000000

3485

Tot -0.000000 -0.000000 0.000000

3102

3486

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

3103

3487

Max 1.600736

3104

3488

Res 0.784165 sqrt( Sum f_i^2 / 3N )

3114

3498

0.031962 0.462387 0.009355

3115

3499

0.020923 0.009355 0.454221

3116

3500

3117

siesta: Pressure (static): -767.01926628 kBar

3501

siesta: Pressure (static): -767.01924976 kBar

3118

3502

3119

3503

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

3120

0.514117 0.040522 0.026526

3504

0.514116 0.040522 0.026526

3121

3505

0.040522 0.441601 0.011860

3122

3506

0.026526 0.011860 0.431247

3123

3507

3124

siesta: Pressure (total): -740.72869046 kBar

3508

siesta: Pressure (total): -740.72867360 kBar

3125

3509

3126

siesta: E_kin PR = 14461.622 K

3510

siesta: E_kin PR = 14461.621 K

3127

3511

3128

3512

siesta: Temp_ion = 1998.441 K

3129

3513

3154

3538

Folding of H and S is implicitly performed

3155

3539

<dSpData1D:S at geom step 24

3156

3540

<sparsity:sparsity for geom step 24

3157

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

3158

<dData1D:(new from dSpData1D) n=306, refcount: 1>

3541

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

3542

<dData1D:(new from dSpData1D) n=204, refcount: 1>

3159

3543

refcount: 1>

3160

New_DM. Step: 24

3544

new_DM -- step: 24

3161

3545

Initializing Density Matrix...

3162

DM after filling with atomic data:

3163

<dSpData2D:(DM initialized from atoms)

3546

DM filled with atomic data:

3547

<dSpData2D:DM initialized from atoms

3164

3548

<sparsity:sparsity for geom step 24

3165

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

3166

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

3549

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

3550

<dData2D:DM n=204 m=1, refcount: 1>

3167

3551

refcount: 1>

3552

3168

3553

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.67554600

3554

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

3169

3555

New grid distribution: 1

3170

1 1: 12 1: 6 1: 6

3171

2 1: 12 1: 6 7: 12

3172

3 1: 12 7: 12 1: 6

3173

4 1: 12 7: 12 7: 12

3556

1 1: 12 1: 6 1: 3

3557

2 1: 12 1: 6 4: 6

3558

3 1: 12 1: 6 7: 9

3559

4 1: 12 1: 6 10: 12

3560

5 1: 12 7: 12 1: 3

3561

6 1: 12 7: 12 4: 6

3562

7 1: 12 7: 12 7: 9

3563

8 1: 12 7: 12 10: 12

3174

3564

3175

3565

InitMesh: MESH = 24 x 24 x 24 = 13824

3176

3566

InitMesh: (bp) = 12 x 12 x 12 = 1728

3177

3567

InitMesh: Mesh cutoff (required, used) = 50.000 63.944 Ry

3178

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

3568

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

3179

3569

New grid distribution: 2

3180

1 1: 12 1: 6 1: 6

3181

2 1: 12 1: 6 7: 12

3182

3 1: 12 7: 12 1: 6

3183

4 1: 12 7: 12 7: 12

3570

1 7: 12 1: 6 1: 6

3571

2 1: 6 7: 12 1: 6

3572

3 1: 6 1: 6 7: 12

3573

4 7: 12 1: 6 7: 12

3574

5 7: 12 7: 12 1: 6

3575

6 1: 6 1: 6 1: 6

3576

7 1: 7 7: 12 7: 12

3577

8 8: 12 7: 12 7: 12

3184

3578

New grid distribution: 3

3185

1 1: 12 1: 6 1: 6

3186

2 1: 12 1: 6 7: 12

3187

3 1: 12 7: 12 1: 6

3188

4 1: 12 7: 12 7: 12

3579

1 1: 6 7: 12 7: 12

3580

2 7: 12 1: 6 1: 6

3581

3 7: 12 1: 6 7: 12

3582

4 7: 12 7: 12 1: 6

3583

5 1: 6 1: 6 7: 12

3584

6 1: 6 1: 6 1: 6

3585

7 7: 12 7: 12 7: 12

3586

8 1: 6 7: 12 1: 6

3189

3587

Setting up quadratic distribution...

3190

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

3191

PhiOnMesh: Number of (b)points on node 0 = 432

3192

PhiOnMesh: nlist on node 0 = 10271

3193

3194

siesta: Eharris(eV) = -2969.224857

3195

3196

3197

siesta: Eharris(eV) = -2969.224857

3198

3588

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

3589

PhiOnMesh: Number of (b)points on node 0 = 216

3590

PhiOnMesh: nlist on node 0 = 4897

3591

3592

siesta: Eharris(eV) = -2969.224859

3593

3594

3595

siesta: Eharris(eV) = -2969.224859

3596

3597

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

3598

Geom step, scf iteration, dmax: 24 1 1.798506

3199

3599

3200

3600

Using DM_out to compute the final energy and forces

3601

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

3201

3602

3202

3603

siesta: Atomic forces (eV/Ang):

3203

3604

1 0.000000 -0.000000 0.000000

3204

3605

2 -0.000000 0.000000 0.000000

3205

3 -0.000000 -0.000000 -0.000000

3606

3 0.000000 0.000000 0.000000

3206

3607

4 -0.000000 -0.000000 -0.000000

3207

5 0.544764 -1.218434 0.000000

3208

6 -0.000000 0.731000 -1.116687

3209

7 -0.544764 0.487435 1.116687

3210

8 -0.544764 1.218434 0.000000

3211

9 -0.000000 -0.731000 1.116687

3212

10 0.544764 -0.487435 -1.116687

3608

5 0.544764 -1.218434 0.000001

3609

6 -0.000001 0.730999 -1.116688

3610

7 -0.544763 0.487435 1.116687

3611

8 -0.544764 1.218434 -0.000001

3612

9 0.000001 -0.730999 1.116688

3613

10 0.544763 -0.487435 -1.116687

3213

3614

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

3214

Tot -0.000000 -0.000000 -0.000000

3615

Tot -0.000000 -0.000000 0.000000

3215

3616

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

3216

3617

Max 1.218434

3217

Res 0.596884 sqrt( Sum f_i^2 / 3N )

3618

Res 0.596883 sqrt( Sum f_i^2 / 3N )

3218

3619

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

3219

3620

Max 1.218434 constrained

3220

3621

3227

3628

0.027921 0.475465 0.008172

3228

3629

0.018278 0.008172 0.468331

3229

3630

3230

siesta: Pressure (static): -784.66184064 kBar

3631

siesta: Pressure (static): -784.66184425 kBar

3231

3632

3232

3633

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

3233

3634

0.519749 0.036816 0.024101

3234

3635

0.036816 0.453865 0.010775

3235

3636

0.024101 0.010775 0.444458

3236

3637

3237

siesta: Pressure (total): -757.34241297 kBar

3638

siesta: Pressure (total): -757.34241632 kBar

3238

3639

3239

3640

siesta: E_kin PR = 16111.046 K

3240

3641

3249

3650

0.50000000 0.50000000 0.50000000 1 2 Mg

3250

3651

0.25000000 0.25000000 0.25000000 2 3 C

3251

3652

-0.25000000 -0.25000000 -0.25000000 2 4 C

3252

0.54839186 -0.04839186 0.25000000 3 5 O

3253

0.25000000 0.54839186 -0.04839186 3 6 O

3254

-0.04839186 0.25000000 0.54839186 3 7 O

3255

-0.54839186 0.04839186 -0.25000000 3 8 O

3256

-0.25000000 -0.54839186 0.04839186 3 9 O

3257

0.04839186 -0.25000000 -0.54839186 3 10 O

3653

0.54839187 -0.04839186 0.25000000 3 5 O

3654

0.25000000 0.54839187 -0.04839186 3 6 O

3655

-0.04839187 0.25000000 0.54839186 3 7 O

3656

-0.54839187 0.04839186 -0.25000000 3 8 O

3657

-0.25000000 -0.54839187 0.04839186 3 9 O

3658

0.04839187 -0.25000000 -0.54839186 3 10 O

3258

3659

3259

3660

outcell: Unit cell vectors (Ang):

3260

3661

5.639103 0.025647 0.016789

3267

3668

Folding of H and S is implicitly performed

3268

3669

<dSpData1D:S at geom step 25

3269

3670

<sparsity:sparsity for geom step 25

3270

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

3271

<dData1D:(new from dSpData1D) n=306, refcount: 1>

3671

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

3672

<dData1D:(new from dSpData1D) n=204, refcount: 1>

3272

3673

refcount: 1>

3273

New_DM. Step: 25

3674

new_DM -- step: 25

3274

3675

Initializing Density Matrix...

3275

DM after filling with atomic data:

3276

<dSpData2D:(DM initialized from atoms)

3676

DM filled with atomic data:

3677

<dSpData2D:DM initialized from atoms

3277

3678

<sparsity:sparsity for geom step 25

3278

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

3279

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

3679

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

3680

<dData2D:DM n=204 m=1, refcount: 1>

3280

3681

refcount: 1>

3682

3281

3683

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.68420591

3684

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

3282

3685

New grid distribution: 1

3283

1 1: 12 1: 6 1: 6

3284

2 1: 12 1: 6 7: 12

3285

3 1: 12 7: 12 1: 6

3286

4 1: 12 7: 12 7: 12

3686

1 1: 12 1: 6 1: 3

3687

2 1: 12 1: 6 4: 6

3688

3 1: 12 1: 6 7: 9

3689

4 1: 12 1: 6 10: 12

3690

5 1: 12 7: 12 1: 3

3691

6 1: 12 7: 12 4: 6

3692

7 1: 12 7: 12 7: 9

3693

8 1: 12 7: 12 10: 12

3287

3694

3288

3695

InitMesh: MESH = 24 x 24 x 24 = 13824

3289

3696

InitMesh: (bp) = 12 x 12 x 12 = 1728

3290

3697

InitMesh: Mesh cutoff (required, used) = 50.000 63.985 Ry

3291

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

3698

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

3292

3699

New grid distribution: 2

3293

1 1: 12 1: 6 1: 6

3294

2 1: 12 1: 6 7: 12

3295

3 1: 12 7: 12 1: 6

3296

4 1: 12 7: 12 7: 12

3700

1 7: 12 1: 6 1: 6

3701

2 1: 6 7: 12 1: 6

3702

3 1: 6 1: 6 7: 12

3703

4 7: 12 1: 6 7: 12

3704

5 7: 12 7: 12 1: 6

3705

6 1: 6 1: 6 1: 6

3706

7 1: 7 7: 12 7: 12

3707

8 8: 12 7: 12 7: 12

3297

3708

New grid distribution: 3

3298

1 1: 12 1: 6 1: 6

3299

2 1: 12 1: 6 7: 12

3300

3 1: 12 7: 12 1: 6

3301

4 1: 12 7: 12 7: 12

3709

1 1: 6 7: 12 7: 12

3710

2 7: 12 1: 6 1: 6

3711

3 7: 12 1: 6 7: 12

3712

4 7: 12 7: 12 1: 6

3713

5 1: 6 1: 6 7: 12

3714

6 1: 6 1: 6 1: 6

3715

7 7: 12 7: 12 7: 12

3716

8 1: 6 7: 12 1: 6

3302

3717

Setting up quadratic distribution...

3303

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

3304

PhiOnMesh: Number of (b)points on node 0 = 432

3305

PhiOnMesh: nlist on node 0 = 10297

3306

3307

siesta: Eharris(eV) = -2969.315981

3308

3309

3310

siesta: Eharris(eV) = -2969.315981

3311

3718

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

3719

PhiOnMesh: Number of (b)points on node 0 = 216

3720

PhiOnMesh: nlist on node 0 = 4911

3721

3722

siesta: Eharris(eV) = -2969.315980

3723

3724

3725

siesta: Eharris(eV) = -2969.315980

3726

3727

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

3728

Geom step, scf iteration, dmax: 25 1 1.799014

3312

3729

3313

3730

Using DM_out to compute the final energy and forces

3731

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

3314

3732

3315

3733

siesta: Atomic forces (eV/Ang):

3316

3734

1 0.000000 -0.000000 0.000000

3317

2 -0.000000 0.000000 0.000000

3318

3 -0.000000 -0.000000 -0.000000

3319

4 -0.000000 -0.000000 -0.000000

3320

5 0.408490 -0.913641 0.000000

3321

6 -0.000000 0.548139 -0.837346

3735

2 0.000000 -0.000000 0.000000

3736

3 -0.000000 0.000001 -0.000000

3737

4 0.000000 -0.000001 0.000000

3738

5 0.408490 -0.913639 -0.000000

3739

6 0.000001 0.548137 -0.837347

3322

3740

7 -0.408490 0.365502 0.837346

3323

8 -0.408490 0.913641 0.000000

3324

9 -0.000000 -0.548139 0.837346

3741

8 -0.408490 0.913639 0.000000

3742

9 -0.000001 -0.548137 0.837347

3325

3743

10 0.408490 -0.365502 -0.837346

3326

3744

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

3327

Tot -0.000000 -0.000000 -0.000000

3745

Tot 0.000000 -0.000000 -0.000000

3328

3746

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

3329

Max 0.913641

3747

Max 0.913639

3330

3748

Res 0.447572 sqrt( Sum f_i^2 / 3N )

3331

3749

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

3332

Max 0.913641 constrained

3750

Max 0.913639 constrained

3333

3751

3334

3752

Stress-tensor-Voigt (kbar): 839.74 742.85 729.01 54.14 15.85 35.44

3335

3753

(Free)E + p*V (eV/cell) -2988.6990

3340

3758

0.024613 0.485936 0.007204

3341

3759

0.016112 0.007204 0.479647

3342

3760

3343

siesta: Pressure (static): -798.72877739 kBar

3761

siesta: Pressure (static): -798.72873757 kBar

3344

3762

3345

3763

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

3346

3764

0.524119 0.033794 0.022122

3347

3765

0.033794 0.463644 0.009891

3348

3766

0.022122 0.009891 0.455009

3349

3767

3350

siesta: Pressure (total): -770.53363446 kBar

3768

siesta: Pressure (total): -770.53359444 kBar

3351

3769

3352

3770

siesta: E_kin PR = 17888.175 K

3353

3771

3380

3798

Folding of H and S is implicitly performed

3381

3799

<dSpData1D:S at geom step 26

3382

3800

<sparsity:sparsity for geom step 26

3383

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

3384

<dData1D:(new from dSpData1D) n=306, refcount: 1>

3801

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

3802

<dData1D:(new from dSpData1D) n=204, refcount: 1>

3385

3803

refcount: 1>

3386

New_DM. Step: 26

3804

new_DM -- step: 26

3387

3805

Initializing Density Matrix...

3388

DM after filling with atomic data:

3389

<dSpData2D:(DM initialized from atoms)

3806

DM filled with atomic data:

3807

<dSpData2D:DM initialized from atoms

3390

3808

<sparsity:sparsity for geom step 26

3391

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

3392

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

3809

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

3810

<dData2D:DM n=204 m=1, refcount: 1>

3393

3811

refcount: 1>

3812

3394

3813

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.69342822

3814

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

3395

3815

New grid distribution: 1

3396

1 1: 12 1: 6 1: 6

3397

2 1: 12 1: 6 7: 12

3398

3 1: 12 7: 12 1: 6

3399

4 1: 12 7: 12 7: 12

3816

1 1: 12 1: 6 1: 3

3817

2 1: 12 1: 6 4: 6

3818

3 1: 12 1: 6 7: 9

3819

4 1: 12 1: 6 10: 12

3820

5 1: 12 7: 12 1: 3

3821

6 1: 12 7: 12 4: 6

3822

7 1: 12 7: 12 7: 9

3823

8 1: 12 7: 12 10: 12

3400

3824

3401

3825

InitMesh: MESH = 24 x 24 x 24 = 13824

3402

3826

InitMesh: (bp) = 12 x 12 x 12 = 1728

3403

3827

InitMesh: Mesh cutoff (required, used) = 50.000 64.027 Ry

3404

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

3828

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

3405

3829

New grid distribution: 2

3406

1 1: 12 1: 6 1: 6

3407

2 1: 12 1: 6 7: 12

3408

3 1: 12 7: 12 1: 6

3409

4 1: 12 7: 12 7: 12

3830

1 1: 6 7: 12 7: 12

3831

2 7: 12 1: 6 1: 6

3832

3 7: 12 1: 6 7: 12

3833

4 7: 12 7: 12 1: 6

3834

5 1: 6 1: 6 7: 12

3835

6 1: 6 1: 6 1: 6

3836

7 7: 12 7: 12 7: 12

3837

8 1: 6 7: 12 1: 6

3410

3838

New grid distribution: 3

3411

1 1: 12 1: 6 1: 6

3412

2 1: 12 1: 6 7: 12

3413

3 1: 12 7: 12 1: 6

3414

4 1: 12 7: 12 7: 12

3839

1 1: 6 7: 12 7: 12

3840

2 7: 12 1: 6 1: 6

3841

3 7: 12 1: 6 7: 12

3842

4 7: 12 7: 12 1: 6

3843

5 1: 6 1: 6 7: 12

3844

6 1: 6 1: 6 1: 6

3845

7 7: 12 7: 12 7: 12

3846

8 1: 6 7: 12 1: 6

3415

3847

Setting up quadratic distribution...

3416

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

3417

PhiOnMesh: Number of (b)points on node 0 = 432

3418

PhiOnMesh: nlist on node 0 = 10342

3419

3420

siesta: Eharris(eV) = -2969.398631

3421

3422

3423

siesta: Eharris(eV) = -2969.398631

3424

3848

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

3849

PhiOnMesh: Number of (b)points on node 0 = 216

3850

PhiOnMesh: nlist on node 0 = 4938

3851

3852

siesta: Eharris(eV) = -2969.398629

3853

3854

3855

siesta: Eharris(eV) = -2969.398629

3856

3857

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

3858

Geom step, scf iteration, dmax: 26 1 1.799602

3425

3859

3426

3860

Using DM_out to compute the final energy and forces

3861

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

3427

3862

3428

3863

siesta: Atomic forces (eV/Ang):

3429

3864

1 0.000000 -0.000000 0.000000

3430

2 -0.000000 0.000000 0.000000

3431

3 -0.000000 -0.000000 -0.000000

3432

4 -0.000000 -0.000000 -0.000000

3433

5 0.262386 -0.586860 0.000000

3434

6 -0.000000 0.352087 -0.537853

3435

7 -0.262386 0.234773 0.537853

3436

8 -0.262386 0.586860 0.000000

3437

9 -0.000000 -0.352087 0.537853

3438

10 0.262386 -0.234773 -0.537853

3865

2 0.000000 0.000000 0.000000

3866

3 -0.000000 0.000000 -0.000000

3867

4 0.000000 -0.000000 0.000000

3868

5 0.262385 -0.586860 0.000001

3869

6 0.000001 0.352087 -0.537853

3870

7 -0.262386 0.234772 0.537852

3871

8 -0.262385 0.586860 -0.000001

3872

9 -0.000001 -0.352087 0.537853

3873

10 0.262386 -0.234772 -0.537852

3439

3874

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

3440

3875

Tot -0.000000 -0.000000 -0.000000

3441

3876

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

3442

3877

Max 0.586860

3443

Res 0.287490 sqrt( Sum f_i^2 / 3N )

3878

Res 0.287489 sqrt( Sum f_i^2 / 3N )

3444

3879

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

3445

3880

Max 0.586860 constrained

3446

3881

3450

3885

3451

3886

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

3452

3887

0.536182 0.019963 0.013068

3453

0.019963 0.500459 0.005843

3888

0.019962 0.500459 0.005843

3454

3889

0.013068 0.005843 0.495358

3455

3890

3456

siesta: Pressure (static): -818.18632618 kBar

3891

siesta: Pressure (static): -818.18636807 kBar

3457

3892

3458

3893

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

3459

3894

0.530168 0.029379 0.019232

3460

3895

0.029379 0.477593 0.008599

3461

3896

0.019232 0.008599 0.470086

3462

3897

3463

siesta: Pressure (total): -789.26530774 kBar

3898

siesta: Pressure (total): -789.26534964 kBar

3464

3899

3465

3900

siesta: E_kin PR = 19802.001 K

3466

3901

3493

3928

Folding of H and S is implicitly performed

3494

3929

<dSpData1D:S at geom step 27

3495

3930

<sparsity:sparsity for geom step 27

3496

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

3497

<dData1D:(new from dSpData1D) n=306, refcount: 1>

3931

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

3932

<dData1D:(new from dSpData1D) n=204, refcount: 1>

3498

3933

refcount: 1>

3499

New_DM. Step: 27

3934

new_DM -- step: 27

3500

3935

Initializing Density Matrix...

3501

DM after filling with atomic data:

3502

<dSpData2D:(DM initialized from atoms)

3936

DM filled with atomic data:

3937

<dSpData2D:DM initialized from atoms

3503

3938

<sparsity:sparsity for geom step 27

3504

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

3505

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

3939

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

3940

<dData2D:DM n=204 m=1, refcount: 1>

3506

3941

refcount: 1>

3942

3507

3943

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.70324236

3944

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

3508

3945

New grid distribution: 1

3509

1 1: 12 1: 6 1: 6

3510

2 1: 12 1: 6 7: 12

3511

3 1: 12 7: 12 1: 6

3512

4 1: 12 7: 12 7: 12

3946

1 1: 12 1: 6 1: 3

3947

2 1: 12 1: 6 4: 6

3948

3 1: 12 1: 6 7: 9

3949

4 1: 12 1: 6 10: 12

3950

5 1: 12 7: 12 1: 3

3951

6 1: 12 7: 12 4: 6

3952

7 1: 12 7: 12 7: 9

3953

8 1: 12 7: 12 10: 12

3513

3954

3514

3955

InitMesh: MESH = 24 x 24 x 24 = 13824

3515

3956

InitMesh: (bp) = 12 x 12 x 12 = 1728

3516

3957

InitMesh: Mesh cutoff (required, used) = 50.000 64.072 Ry

3517

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

3958

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

3518

3959

New grid distribution: 2

3519

1 1: 12 1: 6 1: 6

3520

2 1: 12 1: 6 7: 12

3521

3 1: 12 7: 12 1: 6

3522

4 1: 12 7: 12 7: 12

3960

1 1: 6 7: 12 7: 12

3961

2 7: 12 1: 6 1: 6

3962

3 7: 12 1: 6 7: 12

3963

4 7: 12 7: 12 1: 6

3964

5 1: 6 1: 6 7: 12

3965

6 1: 6 1: 6 1: 6

3966

7 7: 12 7: 12 7: 12

3967

8 1: 6 7: 12 1: 6

3523

3968

New grid distribution: 3

3524

1 1: 12 1: 6 1: 6

3525

2 1: 12 1: 6 7: 12

3526

3 1: 12 7: 12 1: 6

3527

4 1: 12 7: 12 7: 12

3969

1 1: 6 7: 12 7: 12

3970

2 7: 12 1: 6 1: 6

3971

3 7: 12 1: 6 7: 12

3972

4 7: 12 7: 12 1: 6

3973

5 1: 6 1: 6 7: 12

3974

6 1: 6 1: 6 1: 6

3975

7 7: 12 7: 12 7: 12

3976

8 1: 6 7: 12 1: 6

3528

3977

Setting up quadratic distribution...

3529

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

3530

PhiOnMesh: Number of (b)points on node 0 = 432

3531

PhiOnMesh: nlist on node 0 = 10372

3532

3533

siesta: Eharris(eV) = -2969.473973

3534

3535

3536

siesta: Eharris(eV) = -2969.473973

3537

3978

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

3979

PhiOnMesh: Number of (b)points on node 0 = 216

3980

PhiOnMesh: nlist on node 0 = 4959

3981

3982

siesta: Eharris(eV) = -2969.473974

3983

3984

3985

siesta: Eharris(eV) = -2969.473974

3986

3987

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

3988

Geom step, scf iteration, dmax: 27 1 1.800299

3538

3989

3539

3990

Using DM_out to compute the final energy and forces

3991

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

3540

3992

3541

3993

siesta: Atomic forces (eV/Ang):

3542

3994

1 0.000000 -0.000000 0.000000

3543

2 -0.000000 0.000000 0.000000

3544

3 -0.000000 -0.000000 -0.000000

3545

4 -0.000000 -0.000000 -0.000000

3546

5 0.153372 -0.343036 0.000000

3547

6 -0.000000 0.205804 -0.314390

3548

7 -0.153372 0.137231 0.314390

3549

8 -0.153372 0.343036 0.000000

3550

9 -0.000000 -0.205804 0.314390

3551

10 0.153372 -0.137231 -0.314390

3995

2 0.000000 0.000000 0.000000

3996

3 0.000000 0.000000 0.000001

3997

4 -0.000000 -0.000000 -0.000001

3998

5 0.153371 -0.343036 -0.000000

3999

6 -0.000000 0.205803 -0.314389

4000

7 -0.153371 0.137232 0.314389

4001

8 -0.153371 0.343036 0.000000

4002

9 0.000000 -0.205803 0.314389

4003

10 0.153371 -0.137232 -0.314389

3552

4004

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

3553

4005

Tot -0.000000 -0.000000 -0.000000

3554

4006

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

3555

4007

Max 0.343036

3556

Res 0.168046 sqrt( Sum f_i^2 / 3N )

4008

Res 0.168045 sqrt( Sum f_i^2 / 3N )

3557

4009

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

3558

4010

Max 0.343036 constrained

3559

4011

3566

4018

0.017543 0.509473 0.005135

3567

4019

0.011484 0.005135 0.504991

3568

4020

3569

siesta: Pressure (static): -830.64711156 kBar

4021

siesta: Pressure (static): -830.64710051 kBar

3570

4022

3571

4023

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

3572

4024

0.534731 0.027150 0.017773

3573

4025

0.027150 0.486145 0.007946

3574

4026

0.017773 0.007946 0.479208

3575

4027

3576

siesta: Pressure (total): -801.14232733 kBar

4028

siesta: Pressure (total): -801.14231672 kBar

3577

4029

3578

4030

siesta: E_kin PR = 21856.048 K

3579

4031

3588

4040

0.50000000 0.50000000 0.50000000 1 2 Mg

3589

4041

0.25000000 0.25000000 0.25000000 2 3 C

3590

4042

-0.25000000 -0.25000000 -0.25000000 2 4 C

3591

0.55281383 -0.05281383 0.25000000 3 5 O

3592

0.25000000 0.55281383 -0.05281383 3 6 O

4043

0.55281384 -0.05281383 0.25000000 3 5 O

4044

0.25000000 0.55281384 -0.05281383 3 6 O

3593

4045

-0.05281383 0.25000000 0.55281383 3 7 O

3594

-0.55281383 0.05281383 -0.25000000 3 8 O

3595

-0.25000000 -0.55281383 0.05281383 3 9 O

4046

-0.55281384 0.05281383 -0.25000000 3 8 O

4047

-0.25000000 -0.55281384 0.05281383 3 9 O

3596

4048

0.05281383 -0.25000000 -0.55281383 3 10 O

3597

4049

3598

4050

outcell: Unit cell vectors (Ang):

3606

4058

Folding of H and S is implicitly performed

3607

4059

<dSpData1D:S at geom step 28

3608

4060

<sparsity:sparsity for geom step 28

3609

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

3610

<dData1D:(new from dSpData1D) n=306, refcount: 1>

4061

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

4062

<dData1D:(new from dSpData1D) n=204, refcount: 1>

3611

4063

refcount: 1>

3612

New_DM. Step: 28

4064

new_DM -- step: 28

3613

4065

Initializing Density Matrix...

3614

DM after filling with atomic data:

3615

<dSpData2D:(DM initialized from atoms)

4066

DM filled with atomic data:

4067

<dSpData2D:DM initialized from atoms

3616

4068

<sparsity:sparsity for geom step 28

3617

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

3618

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

4069

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

4070

<dData2D:DM n=204 m=1, refcount: 1>

3619

4071

refcount: 1>

4072

3620

4073

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.71367330

4074

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

3621

4075

New grid distribution: 1

3622

1 1: 12 1: 6 1: 6

3623

2 1: 12 1: 6 7: 12

3624

3 1: 12 7: 12 1: 6

3625

4 1: 12 7: 12 7: 12

4076

1 1: 12 1: 6 1: 3

4077

2 1: 12 1: 6 4: 6

4078

3 1: 12 1: 6 7: 9

4079

4 1: 12 1: 6 10: 12

4080

5 1: 12 7: 12 1: 3

4081

6 1: 12 7: 12 4: 6

4082

7 1: 12 7: 12 7: 9

4083

8 1: 12 7: 12 10: 12

3626

4084

3627

4085

InitMesh: MESH = 24 x 24 x 24 = 13824

3628

4086

InitMesh: (bp) = 12 x 12 x 12 = 1728

3629

4087

InitMesh: Mesh cutoff (required, used) = 50.000 64.118 Ry

3630

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

4088

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

3631

4089

New grid distribution: 2

3632

1 1: 12 1: 6 1: 6

3633

2 1: 12 1: 6 7: 12

3634

3 1: 12 7: 12 1: 6

3635

4 1: 12 7: 12 7: 12

4090

1 1: 6 7: 12 7: 12

4091

2 7: 12 1: 6 1: 6

4092

3 7: 12 1: 6 7: 12

4093

4 7: 12 7: 12 1: 6

4094

5 1: 6 1: 6 7: 12

4095

6 1: 6 1: 6 1: 6

4096

7 7: 12 7: 12 7: 12

4097

8 1: 6 7: 12 1: 6

3636

4098

New grid distribution: 3

3637

1 1: 12 1: 6 1: 6

3638

2 1: 12 1: 6 7: 12

3639

3 1: 12 7: 12 1: 6

3640

4 1: 12 7: 12 7: 12

4099

1 1: 6 7: 12 7: 12

4100

2 7: 12 1: 6 1: 6

4101

3 7: 12 1: 6 7: 12

4102

4 7: 12 7: 12 1: 6

4103

5 1: 6 1: 6 7: 12

4104

6 1: 6 1: 6 1: 6

4105

7 7: 12 7: 12 7: 12

4106

8 1: 6 7: 12 1: 6

3641

4107

Setting up quadratic distribution...

3642

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

3643

PhiOnMesh: Number of (b)points on node 0 = 432

3644

PhiOnMesh: nlist on node 0 = 10419

3645

3646

siesta: Eharris(eV) = -2969.544047

3647

3648

3649

siesta: Eharris(eV) = -2969.544047

3650

4108

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

4109

PhiOnMesh: Number of (b)points on node 0 = 216

4110

PhiOnMesh: nlist on node 0 = 4991

4111

4112

siesta: Eharris(eV) = -2969.544043

4113

4114

4115

siesta: Eharris(eV) = -2969.544043

4116

4117

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

4118

Geom step, scf iteration, dmax: 28 1 1.801110

3651

4119

3652

4120

Using DM_out to compute the final energy and forces

4121

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

3653

4122

3654

4123

siesta: Atomic forces (eV/Ang):

3655

1 0.000000 -0.000000 0.000000

3656

2 -0.000000 0.000000 0.000000

3657

3 -0.000000 -0.000000 -0.000000

3658

4 -0.000000 -0.000000 -0.000000

3659

5 0.057364 -0.128301 0.000000

3660

6 -0.000000 0.076974 -0.117587

3661

7 -0.057364 0.051327 0.117587

3662

8 -0.057364 0.128301 0.000000

4124

1 -0.000000 0.000000 -0.000000

4125

2 0.000000 -0.000000 -0.000000

4126

3 0.000000 0.000000 -0.000001

4127

4 -0.000000 -0.000000 0.000001

4128

5 0.057363 -0.128301 0.000000

4129

6 0.000000 0.076974 -0.117587

4130

7 -0.057363 0.051327 0.117587

4131

8 -0.057363 0.128301 -0.000000

3663

4132

9 -0.000000 -0.076974 0.117587

3664

10 0.057364 -0.051327 -0.117587

4133

10 0.057363 -0.051327 -0.117587

3665

4134

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

3666

4135

Tot -0.000000 -0.000000 -0.000000

3667

4136

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

3671

4140

Max 0.128301 constrained

3672

4141

3673

4142

Stress-tensor-Voigt (kbar): 864.90 795.51 785.60 38.78 11.35 25.38

3674

(Free)E + p*V (eV/cell) -2990.1926

4143

(Free)E + p*V (eV/cell) -2990.1925

3675

4144

Target enthalpy (eV/cell) -2939.5184

3676

4145

3677

4146

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

3679

4148

0.014449 0.520197 0.004229

3680

4149

0.009458 0.004229 0.516505

3681

4150

3682

siesta: Pressure (static): -845.29355377 kBar

4151

siesta: Pressure (static): -845.29355125 kBar

3683

4152

3684

4153

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

3685

4154

0.539823 0.024203 0.015844

3686

4155

0.024203 0.496511 0.007084

3687

4156

0.015844 0.007084 0.490327

3688

4157

3689

siesta: Pressure (total): -815.33610937 kBar

4158

siesta: Pressure (total): -815.33610781 kBar

3690

4159

3691

4160

siesta: E_kin PR = 24048.229 K

3692

4161

3719

4188

Folding of H and S is implicitly performed

3720

4189

<dSpData1D:S at geom step 29

3721

4190

<sparsity:sparsity for geom step 29

3722

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

3723

<dData1D:(new from dSpData1D) n=306, refcount: 1>

4191

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

4192

<dData1D:(new from dSpData1D) n=204, refcount: 1>

3724

4193

refcount: 1>

3725

New_DM. Step: 29

4194

new_DM -- step: 29

3726

4195

Initializing Density Matrix...

3727

DM after filling with atomic data:

3728

<dSpData2D:(DM initialized from atoms)

4196

DM filled with atomic data:

4197

<dSpData2D:DM initialized from atoms

3729

4198

<sparsity:sparsity for geom step 29

3730

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

3731

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

4199

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

4200

<dData2D:DM n=204 m=1, refcount: 1>

3732

4201

refcount: 1>

4202

3733

4203

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.72474934

4204

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

3734

4205

New grid distribution: 1

3735

1 1: 12 1: 6 1: 6

3736

2 1: 12 1: 6 7: 12

3737

3 1: 12 7: 12 1: 6

3738

4 1: 12 7: 12 7: 12

4206

1 1: 12 1: 6 1: 3

4207

2 1: 12 1: 6 4: 6

4208

3 1: 12 1: 6 7: 9

4209

4 1: 12 1: 6 10: 12

4210

5 1: 12 7: 12 1: 3

4211

6 1: 12 7: 12 4: 6

4212

7 1: 12 7: 12 7: 9

4213

8 1: 12 7: 12 10: 12

3739

4214

3740

4215

InitMesh: MESH = 24 x 24 x 24 = 13824

3741

4216

InitMesh: (bp) = 12 x 12 x 12 = 1728

3742

4217

InitMesh: Mesh cutoff (required, used) = 50.000 64.165 Ry

3743

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

4218

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

3744

4219

New grid distribution: 2

3745

1 1: 12 1: 6 1: 6

3746

2 1: 12 1: 6 7: 12

3747

3 1: 12 7: 12 1: 6

3748

4 1: 12 7: 12 7: 12

4220

1 1: 6 7: 12 7: 12

4221

2 7: 12 1: 6 1: 6

4222

3 7: 12 1: 6 7: 12

4223

4 7: 12 7: 12 1: 6

4224

5 1: 6 1: 6 7: 12

4225

6 1: 6 1: 6 1: 6

4226

7 7: 12 7: 12 7: 12

4227

8 1: 6 7: 12 1: 6

3749

4228

New grid distribution: 3

3750

1 1: 12 1: 6 1: 6

3751

2 1: 12 1: 6 7: 12

3752

3 1: 12 7: 12 1: 6

3753

4 1: 12 7: 12 7: 12

4229

1 1: 6 7: 12 7: 12

4230

2 7: 12 1: 6 1: 6

4231

3 7: 12 1: 6 7: 12

4232

4 7: 12 7: 12 1: 6

4233

5 1: 6 1: 6 7: 12

4234

6 1: 6 1: 6 1: 6

4235

7 7: 12 7: 12 7: 12

4236

8 1: 6 7: 12 1: 6

3754

4237

Setting up quadratic distribution...

3755

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

3756

PhiOnMesh: Number of (b)points on node 0 = 432

3757

PhiOnMesh: nlist on node 0 = 10440

3758

3759

siesta: Eharris(eV) = -2969.609964

3760

3761

3762

siesta: Eharris(eV) = -2969.609964

3763

4238

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

4239

PhiOnMesh: Number of (b)points on node 0 = 216

4240

PhiOnMesh: nlist on node 0 = 5021

4241

4242

siesta: Eharris(eV) = -2969.609967

4243

4244

4245

siesta: Eharris(eV) = -2969.609967

4246

4247

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

4248

Geom step, scf iteration, dmax: 29 1 1.802021

3764

4249

3765

4250

Using DM_out to compute the final energy and forces

4251

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

3766

4252

3767

4253

siesta: Atomic forces (eV/Ang):

3768

1 0.000000 -0.000000 0.000000

3769

2 -0.000000 0.000000 0.000000

3770

3 -0.000000 -0.000000 -0.000000

3771

4 -0.000000 -0.000000 -0.000000

4254

1 -0.000000 0.000000 -0.000000

4255

2 0.000000 -0.000000 0.000000

4256

3 -0.000000 0.000000 -0.000000

4257

4 0.000000 -0.000000 0.000000

3772

4258

5 -0.022971 0.051378 0.000000

3773

6 -0.000000 -0.030824 0.047088

3774

7 0.022971 -0.020554 -0.047088

3775

8 0.022971 -0.051378 0.000000

3776

9 -0.000000 0.030824 -0.047088

3777

10 -0.022971 0.020554 0.047088

4259

6 0.000000 -0.030824 0.047087

4260

7 0.022971 -0.020553 -0.047087

4261

8 0.022971 -0.051378 -0.000000

4262

9 -0.000000 0.030824 -0.047087

4263

10 -0.022971 0.020553 0.047087

3778

4264

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

3779

4265

Tot -0.000000 -0.000000 -0.000000

3780

4266

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

3792

4278

0.012007 0.529997 0.003514

3793

4279

0.007860 0.003514 0.526929

3794

4280

3795

siesta: Pressure (static): -858.99491541 kBar

4281

siesta: Pressure (static): -858.99487595 kBar

3796

4282

3797

4283

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

3798

4284

0.545182 0.021875 0.014319

3799

4285

0.021875 0.506037 0.006402

3800

4286

0.014319 0.006402 0.500447

3801

4287

3802

siesta: Pressure (total): -828.68990461 kBar

4288

siesta: Pressure (total): -828.68986644 kBar

3803

4289

3804

4290

siesta: E_kin PR = 26385.366 K

3805

4291

3832

4318

Folding of H and S is implicitly performed

3833

4319

<dSpData1D:S at geom step 30

3834

4320

<sparsity:sparsity for geom step 30

3835

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

3836

<dData1D:(new from dSpData1D) n=306, refcount: 1>

4321

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

4322

<dData1D:(new from dSpData1D) n=204, refcount: 1>

3837

4323

refcount: 1>

3838

New_DM. Step: 30

4324

new_DM -- step: 30

3839

4325

Initializing Density Matrix...

3840

DM after filling with atomic data:

3841

<dSpData2D:(DM initialized from atoms)

4326

DM filled with atomic data:

4327

<dSpData2D:DM initialized from atoms

3842

4328

<sparsity:sparsity for geom step 30

3843

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

3844

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

4329

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

4330

<dData2D:DM n=204 m=1, refcount: 1>

3845

4331

refcount: 1>

4332

3846

4333

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.73649927

4334

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

3847

4335

New grid distribution: 1

3848

1 1: 12 1: 6 1: 6

3849

2 1: 12 1: 6 7: 12

3850

3 1: 12 7: 12 1: 6

3851

4 1: 12 7: 12 7: 12

4336

1 1: 12 1: 6 1: 3

4337

2 1: 12 1: 6 4: 6

4338

3 1: 12 1: 6 7: 9

4339

4 1: 12 1: 6 10: 12

4340

5 1: 12 7: 12 1: 3

4341

6 1: 12 7: 12 4: 6

4342

7 1: 12 7: 12 7: 9

4343

8 1: 12 7: 12 10: 12

3852

4344

3853

4345

InitMesh: MESH = 24 x 24 x 24 = 13824

3854

4346

InitMesh: (bp) = 12 x 12 x 12 = 1728

3855

4347

InitMesh: Mesh cutoff (required, used) = 50.000 64.215 Ry

3856

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

4348

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

3857

4349

New grid distribution: 2

3858

1 1: 12 1: 6 1: 6

3859

2 1: 12 1: 6 7: 12

3860

3 1: 12 7: 12 1: 6

3861

4 1: 12 7: 12 7: 12

4350

1 1: 6 7: 12 7: 12

4351

2 7: 12 1: 6 1: 6

4352

3 7: 12 1: 6 7: 12

4353

4 7: 12 7: 12 1: 6

4354

5 1: 6 1: 6 7: 12

4355

6 1: 6 1: 6 1: 6

4356

7 7: 12 7: 12 7: 12

4357

8 1: 6 7: 12 1: 6

3862

4358

New grid distribution: 3

3863

1 1: 12 1: 6 1: 6

3864

2 1: 12 1: 6 7: 12

3865

3 1: 12 7: 12 1: 6

3866

4 1: 12 7: 12 7: 12

4359

1 1: 6 7: 12 7: 12

4360

2 7: 12 1: 6 1: 6

4361

3 7: 12 1: 6 7: 12

4362

4 7: 12 7: 12 1: 6

4363

5 1: 6 1: 6 7: 12

4364

6 1: 6 1: 6 1: 6

4365

7 7: 12 7: 12 7: 12

4366

8 1: 6 7: 12 1: 6

3867

4367

Setting up quadratic distribution...

3868

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

3869

PhiOnMesh: Number of (b)points on node 0 = 432

3870

PhiOnMesh: nlist on node 0 = 10447

3871

3872

siesta: Eharris(eV) = -2969.674009

3873

3874

3875

siesta: Eharris(eV) = -2969.674009

3876

4368

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

4369

PhiOnMesh: Number of (b)points on node 0 = 216

4370

PhiOnMesh: nlist on node 0 = 5037

4371

4372

siesta: Eharris(eV) = -2969.674013

4373

4374

4375

siesta: Eharris(eV) = -2969.674013

4376

4377

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

4378

Geom step, scf iteration, dmax: 30 1 1.803047

3877

4379

3878

4380

Using DM_out to compute the final energy and forces

4381

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

3879

4382

3880

4383

siesta: Atomic forces (eV/Ang):

3881

1 0.000000 -0.000000 0.000000

4384

1 0.000000 0.000000 0.000000

3882

4385

2 -0.000000 0.000000 0.000000

3883

3 0.000000 -0.000000 -0.000000

3884

4 -0.000000 -0.000000 -0.000000

3885

5 -0.089244 0.199605 0.000000

3886

6 -0.000000 -0.119753 0.182937

3887

7 0.089244 -0.079852 -0.182937

3888

8 0.089244 -0.199605 0.000000

3889

9 -0.000000 0.119753 -0.182937

3890

10 -0.089244 0.079852 0.182937

4386

3 0.000000 -0.000000 0.000000

4387

4 -0.000000 0.000000 -0.000000

4388

5 -0.089244 0.199605 0.000001

4389

6 0.000001 -0.119753 0.182937

4390

7 0.089245 -0.079852 -0.182937

4391

8 0.089244 -0.199605 -0.000001

4392

9 -0.000001 0.119753 -0.182937

4393

10 -0.089245 0.079852 0.182937

3891

4394

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

3892

Tot -0.000000 -0.000000 -0.000000

4395

Tot 0.000000 -0.000000 -0.000000

3893

4396

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

3894

4397

Max 0.199605

3895

4398

Res 0.097782 sqrt( Sum f_i^2 / 3N )

3905

4408

0.009069 0.540631 0.002654

3906

4409

0.005937 0.002654 0.538314

3907

4410

3908

siesta: Pressure (static): -873.62585938 kBar

4411

siesta: Pressure (static): -873.62586932 kBar

3909

4412

3910

4413

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

3911

4414

0.550504 0.019020 0.012451

3912

4415

0.019020 0.516468 0.005567

3913

4416

0.012451 0.005567 0.511608

3914

4417

3915

siesta: Pressure (total): -843.06360301 kBar

4418

siesta: Pressure (total): -843.06361427 kBar

3916

4419

3917

4420

siesta: E_kin PR = 28872.546 K

3918

4421

3945

4448

Folding of H and S is implicitly performed

3946

4449

<dSpData1D:S at geom step 31

3947

4450

<sparsity:sparsity for geom step 31

3948

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

3949

<dData1D:(new from dSpData1D) n=306, refcount: 1>

4451

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

4452

<dData1D:(new from dSpData1D) n=204, refcount: 1>

3950

4453

refcount: 1>

3951

New_DM. Step: 31

4454

new_DM -- step: 31

3952

4455

Initializing Density Matrix...

3953

DM after filling with atomic data:

3954

<dSpData2D:(DM initialized from atoms)

4456

DM filled with atomic data:

4457

<dSpData2D:DM initialized from atoms

3955

4458

<sparsity:sparsity for geom step 31

3956

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

3957

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

4459

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

4460

<dData2D:DM n=204 m=1, refcount: 1>

3958

4461

refcount: 1>

4462

3959

4463

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.74895443

4464

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

3960

4465

New grid distribution: 1

3961

1 1: 12 1: 6 1: 6

3962

2 1: 12 1: 6 7: 12

3963

3 1: 12 7: 12 1: 6

3964

4 1: 12 7: 12 7: 12

4466

1 1: 12 1: 6 1: 3

4467

2 1: 12 1: 6 4: 6

4468

3 1: 12 1: 6 7: 9

4469

4 1: 12 1: 6 10: 12

4470

5 1: 12 7: 12 1: 3

4471

6 1: 12 7: 12 4: 6

4472

7 1: 12 7: 12 7: 9

4473

8 1: 12 7: 12 10: 12

3965

4474

3966

4475

InitMesh: MESH = 24 x 24 x 24 = 13824

3967

4476

InitMesh: (bp) = 12 x 12 x 12 = 1728

3968

4477

InitMesh: Mesh cutoff (required, used) = 50.000 64.266 Ry

3969

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

4478

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

3970

4479

New grid distribution: 2

3971

1 1: 12 1: 6 1: 6

3972

2 1: 12 1: 6 7: 12

3973

3 1: 12 7: 12 1: 6

3974

4 1: 12 7: 12 7: 12

4480

1 1: 6 7: 12 7: 12

4481

2 7: 12 1: 6 1: 6

4482

3 7: 12 1: 6 7: 12

4483

4 7: 12 7: 12 1: 6

4484

5 1: 6 1: 6 7: 12

4485

6 1: 6 1: 6 1: 6

4486

7 7: 12 7: 12 7: 12

4487

8 1: 6 7: 12 1: 6

3975

4488

New grid distribution: 3

3976

1 1: 12 1: 6 1: 6

3977

2 1: 12 1: 6 7: 12

3978

3 1: 12 7: 12 1: 6

3979

4 1: 12 7: 12 7: 12

4489

1 1: 6 7: 12 7: 12

4490

2 7: 12 1: 6 1: 6

4491

3 7: 12 1: 6 7: 12

4492

4 7: 12 7: 12 1: 6

4493

5 1: 6 1: 6 7: 12

4494

6 1: 6 1: 6 1: 6

4495

7 7: 12 7: 12 7: 12

4496

8 1: 6 7: 12 1: 6

3980

4497

Setting up quadratic distribution...

3981

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

3982

PhiOnMesh: Number of (b)points on node 0 = 432

3983

PhiOnMesh: nlist on node 0 = 10512

3984

3985

siesta: Eharris(eV) = -2969.738085

3986

3987

3988

siesta: Eharris(eV) = -2969.738085

3989

4498

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

4499

PhiOnMesh: Number of (b)points on node 0 = 216

4500

PhiOnMesh: nlist on node 0 = 5084

4501

4502

siesta: Eharris(eV) = -2969.738081

4503

4504

4505

siesta: Eharris(eV) = -2969.738081

4506

4507

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

4508

Geom step, scf iteration, dmax: 31 1 1.804175

3990

4509

3991

4510

Using DM_out to compute the final energy and forces

4511

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

3992

4512

3993

4513

siesta: Atomic forces (eV/Ang):

3994

4514

1 0.000000 -0.000000 0.000000

3995

2 -0.000000 0.000000 0.000000

3996

3 0.000000 -0.000000 -0.000000

3997

4 -0.000000 -0.000000 -0.000000

3998

5 -0.138557 0.309901 0.000000

3999

6 -0.000000 -0.185925 0.284022

4000

7 0.138557 -0.123976 -0.284022

4001

8 0.138557 -0.309901 0.000000

4002

9 -0.000000 0.185925 -0.284022

4003

10 -0.138557 0.123976 0.284022

4515

2 -0.000000 0.000000 -0.000000

4516

3 -0.000000 -0.000001 0.000001

4517

4 0.000000 0.000001 -0.000001

4518

5 -0.138557 0.309901 0.000001

4519

6 -0.000000 -0.185925 0.284021

4520

7 0.138559 -0.123976 -0.284022

4521

8 0.138557 -0.309901 -0.000001

4522

9 0.000000 0.185925 -0.284021

4523

10 -0.138559 0.123976 0.284022

4004

4524

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

4005

Tot -0.000000 -0.000000 -0.000000

4525

Tot 0.000000 -0.000000 -0.000000

4006

4526

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

4007

4527

Max 0.309901

4008

Res 0.151813 sqrt( Sum f_i^2 / 3N )

4528

Res 0.151814 sqrt( Sum f_i^2 / 3N )

4009

4529

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

4010

4530

Max 0.309901 constrained

4011

4531

4018

4538

0.006185 0.551630 0.001810

4019

4539

0.004049 0.001810 0.550050

4020

4540

4021

siesta: Pressure (static): -888.88571710 kBar

4541

siesta: Pressure (static): -888.88572297 kBar

4022

4542

4023

4543

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

4024

4544

0.556305 0.016196 0.010602

4025

4545

0.016196 0.527322 0.004740

4026

4546

0.010602 0.004740 0.523184

4027

4547

4028

siesta: Pressure (total): -858.14028493 kBar

4548

siesta: Pressure (total): -858.14029221 kBar

4029

4549

4030

4550

siesta: E_kin PR = 31518.056 K

4031

4551

4058

4578

Folding of H and S is implicitly performed

4059

4579

<dSpData1D:S at geom step 32

4060

4580

<sparsity:sparsity for geom step 32

4061

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

4062

<dData1D:(new from dSpData1D) n=306, refcount: 1>

4581

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

4582

<dData1D:(new from dSpData1D) n=204, refcount: 1>

4063

4583

refcount: 1>

4064

New_DM. Step: 32

4584

new_DM -- step: 32

4065

4585

Initializing Density Matrix...

4066

DM after filling with atomic data:

4067

<dSpData2D:(DM initialized from atoms)

4586

DM filled with atomic data:

4587

<dSpData2D:DM initialized from atoms

4068

4588

<sparsity:sparsity for geom step 32

4069

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

4070

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

4589

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

4590

<dData2D:DM n=204 m=1, refcount: 1>

4071

4591

refcount: 1>

4592

4072

4593

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.76214823

4594

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

4073

4595

New grid distribution: 1

4074

1 1: 12 1: 6 1: 6

4075

2 1: 12 1: 6 7: 12

4076

3 1: 12 7: 12 1: 6

4077

4 1: 12 7: 12 7: 12

4596

1 1: 12 1: 6 1: 3

4597

2 1: 12 1: 6 4: 6

4598

3 1: 12 1: 6 7: 9

4599

4 1: 12 1: 6 10: 12

4600

5 1: 12 7: 12 1: 3

4601

6 1: 12 7: 12 4: 6

4602

7 1: 12 7: 12 7: 9

4603

8 1: 12 7: 12 10: 12

4078

4604

4079

4605

InitMesh: MESH = 24 x 24 x 24 = 13824

4080

4606

InitMesh: (bp) = 12 x 12 x 12 = 1728

4081

4607

InitMesh: Mesh cutoff (required, used) = 50.000 64.320 Ry

4082

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

4608

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

4083

4609

New grid distribution: 2

4084

1 1: 12 1: 6 1: 6

4085

2 1: 12 1: 6 7: 12

4086

3 1: 12 7: 12 1: 6

4087

4 1: 12 7: 12 7: 12

4610

1 1: 6 7: 12 7: 12

4611

2 7: 12 1: 6 1: 6

4612

3 7: 12 1: 6 7: 12

4613

4 7: 12 7: 12 1: 6

4614

5 1: 6 1: 6 7: 12

4615

6 1: 6 1: 6 1: 6

4616

7 7: 12 7: 12 7: 12

4617

8 1: 6 7: 12 1: 6

4088

4618

New grid distribution: 3

4089

1 1: 12 1: 6 1: 6

4090

2 1: 12 1: 6 7: 12

4091

3 1: 12 7: 12 1: 6

4092

4 1: 12 7: 12 7: 12

4619

1 1: 6 7: 12 7: 12

4620

2 7: 12 1: 6 1: 6

4621

3 7: 12 1: 6 7: 12

4622

4 7: 12 7: 12 1: 6

4623

5 1: 6 1: 6 7: 12

4624

6 1: 6 1: 6 1: 6

4625

7 7: 12 7: 12 7: 12

4626

8 1: 6 7: 12 1: 6

4093

4627

Setting up quadratic distribution...

4094

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

4095

PhiOnMesh: Number of (b)points on node 0 = 432

4096

PhiOnMesh: nlist on node 0 = 10534

4097

4098

siesta: Eharris(eV) = -2969.803142

4099

4100

4101

siesta: Eharris(eV) = -2969.803142

4102

4628

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

4629

PhiOnMesh: Number of (b)points on node 0 = 216

4630

PhiOnMesh: nlist on node 0 = 5106

4631

4632

siesta: Eharris(eV) = -2969.803140

4633

4634

4635

siesta: Eharris(eV) = -2969.803140

4636

4637

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

4638

Geom step, scf iteration, dmax: 32 1 1.805438

4103

4639

4104

4640

Using DM_out to compute the final energy and forces

4641

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

4105

4642

4106

4643

siesta: Atomic forces (eV/Ang):

4107

4644

1 0.000000 -0.000000 0.000000

4108

4645

2 -0.000000 0.000000 0.000000

4109

3 0.000000 -0.000000 -0.000000

4110

4 -0.000000 -0.000000 -0.000000

4111

5 -0.170742 0.381886 0.000000

4112

6 -0.000000 -0.229112 0.349996

4646

3 -0.000000 -0.000000 0.000001

4647

4 0.000000 0.000000 -0.000001

4648

5 -0.170741 0.381886 -0.000002

4649

6 -0.000000 -0.229111 0.349997

4113

4650

7 0.170742 -0.152773 -0.349996

4114

8 0.170742 -0.381886 0.000000

4115

9 -0.000000 0.229112 -0.349996

4651

8 0.170741 -0.381886 0.000002

4652

9 0.000000 0.229111 -0.349997

4116

4653

10 -0.170742 0.152773 0.349996

4117

4654

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

4118

Tot -0.000000 -0.000000 -0.000000

4655

Tot 0.000000 -0.000000 -0.000000

4119

4656

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

4120

4657

Max 0.381886

4121

4658

Res 0.187077 sqrt( Sum f_i^2 / 3N )

4131

4668

0.003327 0.563087 0.000974

4132

4669

0.002178 0.000974 0.562237

4133

4670

4134

siesta: Pressure (static): -904.90023346 kBar

4671

siesta: Pressure (static): -904.90032507 kBar

4135

4672

4136

4673

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

4137

4674

0.562621 0.013380 0.008758

4138

4675

0.013380 0.538678 0.003916

4139

0.008758 0.003916 0.535259

4140

4141

siesta: Pressure (total): -874.02801154 kBar

4142

4143

siesta: E_kin PR = 34329.488 K

4144

4145

siesta: Temp_ion = 2186.786 K

4676

0.008758 0.003916 0.535260

4677

4678

siesta: Pressure (total): -874.02810472 kBar

4679

4680

siesta: E_kin PR = 34329.487 K

4681

4682

siesta: Temp_ion = 2186.785 K

4146

4683

4147

4684

====================================

4148

4685

Begin MD step = 33

4171

4708

Folding of H and S is implicitly performed

4172

4709

<dSpData1D:S at geom step 33

4173

4710

<sparsity:sparsity for geom step 33

4174

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

4175

<dData1D:(new from dSpData1D) n=306, refcount: 1>

4711

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

4712

<dData1D:(new from dSpData1D) n=204, refcount: 1>

4176

4713

refcount: 1>

4177

New_DM. Step: 33

4714

new_DM -- step: 33

4178

4715

Initializing Density Matrix...

4179

DM after filling with atomic data:

4180

<dSpData2D:(DM initialized from atoms)

4716

DM filled with atomic data:

4717

<dSpData2D:DM initialized from atoms

4181

4718

<sparsity:sparsity for geom step 33

4182

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

4183

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

4719

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

4720

<dData2D:DM n=204 m=1, refcount: 1>

4184

4721

refcount: 1>

4722

4185

4723

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.77611636

4724

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

4186

4725

New grid distribution: 1

4187

1 1: 12 1: 6 1: 6

4188

2 1: 12 1: 6 7: 12

4189

3 1: 12 7: 12 1: 6

4190

4 1: 12 7: 12 7: 12

4726

1 1: 12 1: 6 1: 3

4727

2 1: 12 1: 6 4: 6

4728

3 1: 12 1: 6 7: 9

4729

4 1: 12 1: 6 10: 12

4730

5 1: 12 7: 12 1: 3

4731

6 1: 12 7: 12 4: 6

4732

7 1: 12 7: 12 7: 9

4733

8 1: 12 7: 12 10: 12

4191

4734

4192

4735

InitMesh: MESH = 24 x 24 x 24 = 13824

4193

4736

InitMesh: (bp) = 12 x 12 x 12 = 1728

4194

4737

InitMesh: Mesh cutoff (required, used) = 50.000 64.375 Ry

4195

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

4738

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

4196

4739

New grid distribution: 2

4197

1 1: 12 1: 6 1: 6

4198

2 1: 12 1: 6 7: 12

4199

3 1: 12 7: 12 1: 6

4200

4 1: 12 7: 12 7: 12

4740

1 1: 6 7: 12 7: 12

4741

2 7: 12 1: 6 1: 6

4742

3 7: 12 1: 6 7: 12

4743

4 7: 12 7: 12 1: 6

4744

5 1: 6 1: 6 7: 12

4745

6 1: 6 1: 6 1: 6

4746

7 7: 12 7: 12 7: 12

4747

8 1: 6 7: 12 1: 6

4201

4748

New grid distribution: 3

4202

1 1: 12 1: 6 1: 6

4203

2 1: 12 1: 6 7: 12

4204

3 1: 12 7: 12 1: 6

4205

4 1: 12 7: 12 7: 12

4749

1 1: 6 7: 12 7: 12

4750

2 7: 12 1: 6 1: 6

4751

3 7: 12 1: 6 7: 12

4752

4 7: 12 7: 12 1: 6

4753

5 1: 6 1: 6 7: 12

4754

6 1: 6 1: 6 1: 6

4755

7 7: 12 7: 12 7: 12

4756

8 1: 6 7: 12 1: 6

4206

4757

Setting up quadratic distribution...

4207

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

4208

PhiOnMesh: Number of (b)points on node 0 = 432

4209

PhiOnMesh: nlist on node 0 = 10562

4210

4211

siesta: Eharris(eV) = -2969.871479

4212

4213

4214

siesta: Eharris(eV) = -2969.871479

4215

4758

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

4759

PhiOnMesh: Number of (b)points on node 0 = 216

4760

PhiOnMesh: nlist on node 0 = 5128

4761

4762

siesta: Eharris(eV) = -2969.871479

4763

4764

4765

siesta: Eharris(eV) = -2969.871479

4766

4767

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

4768

Geom step, scf iteration, dmax: 33 1 1.806812

4216

4769

4217

4770

Using DM_out to compute the final energy and forces

4771

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

4218

4772

4219

4773

siesta: Atomic forces (eV/Ang):

4220

4774

1 0.000000 -0.000000 0.000000

4221

4775

2 -0.000000 0.000000 0.000000

4222

3 0.000000 -0.000000 -0.000000

4223

4 -0.000000 -0.000000 -0.000000

4224

5 -0.221493 0.495398 0.000000

4225

6 -0.000000 -0.297214 0.454029

4226

7 0.221493 -0.198184 -0.454029

4227

8 0.221493 -0.495398 -0.000000

4228

9 -0.000000 0.297214 -0.454029

4229

10 -0.221493 0.198184 0.454029

4230

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

4231

Tot -0.000000 -0.000000 -0.000000

4232

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

4233

Max 0.495398

4776

3 0.000000 0.000000 -0.000001

4777

4 -0.000000 -0.000000 0.000001

4778

5 -0.221494 0.495399 0.000002

4779

6 0.000000 -0.297213 0.454029

4780

7 0.221494 -0.198183 -0.454029

4781

8 0.221494 -0.495399 -0.000002

4782

9 -0.000000 0.297213 -0.454029

4783

10 -0.221494 0.198183 0.454029

4784

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

4785

Tot 0.000000 -0.000000 -0.000000

4786

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

4787

Max 0.495399

4234

4788

Res 0.242684 sqrt( Sum f_i^2 / 3N )

4235

4789

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

4236

Max 0.495398 constrained

4790

Max 0.495399 constrained

4237

4791

4238

4792

Stress-tensor-Voigt (kbar): 914.11 888.55 884.90 14.28 4.18 9.35

4239

4793

(Free)E + p*V (eV/cell) -2992.3336

4244

4798

-0.001167 0.579065 -0.000341

4245

4799

-0.000764 -0.000341 0.579363

4246

4800

4247

siesta: Pressure (static): -926.81822957 kBar

4801

siesta: Pressure (static): -926.81820714 kBar

4248

4802

4249

4803

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

4250

4804

0.570538 0.008915 0.005836

4251

4805

0.008915 0.554585 0.002609

4252

4806

0.005836 0.002609 0.552307

4253

4807

4254

siesta: Pressure (total): -895.85555642 kBar

4808

siesta: Pressure (total): -895.85553566 kBar

4255

4809

4256

4810

siesta: E_kin PR = 37326.035 K

4257

4811

4284

4838

Folding of H and S is implicitly performed

4285

4839

<dSpData1D:S at geom step 34

4286

4840

<sparsity:sparsity for geom step 34

4287

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

4288

<dData1D:(new from dSpData1D) n=306, refcount: 1>

4841

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

4842

<dData1D:(new from dSpData1D) n=204, refcount: 1>

4289

4843

refcount: 1>

4290

New_DM. Step: 34

4844

new_DM -- step: 34

4291

4845

Initializing Density Matrix...

4292

DM after filling with atomic data:

4293

<dSpData2D:(DM initialized from atoms)

4846

DM filled with atomic data:

4847

<dSpData2D:DM initialized from atoms

4294

4848

<sparsity:sparsity for geom step 34

4295

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

4296

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

4849

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

4850

<dData2D:DM n=204 m=1, refcount: 1>

4297

4851

refcount: 1>

4852

4298

4853

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.79090171

4854

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

4299

4855

New grid distribution: 1

4300

1 1: 12 1: 6 1: 6

4301

2 1: 12 1: 6 7: 12

4302

3 1: 12 7: 12 1: 6

4303

4 1: 12 7: 12 7: 12

4856

1 1: 12 1: 6 1: 3

4857

2 1: 12 1: 6 4: 6

4858

3 1: 12 1: 6 7: 9

4859

4 1: 12 1: 6 10: 12

4860

5 1: 12 7: 12 1: 3

4861

6 1: 12 7: 12 4: 6

4862

7 1: 12 7: 12 7: 9

4863

8 1: 12 7: 12 10: 12

4304

4864

4305

4865

InitMesh: MESH = 24 x 24 x 24 = 13824

4306

4866

InitMesh: (bp) = 12 x 12 x 12 = 1728

4307

4867

InitMesh: Mesh cutoff (required, used) = 50.000 64.432 Ry

4308

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

4868

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

4309

4869

New grid distribution: 2

4310

1 1: 12 1: 6 1: 6

4311

2 1: 12 1: 6 7: 12

4312

3 1: 12 7: 12 1: 6

4313

4 1: 12 7: 12 7: 12

4870

1 1: 6 7: 12 7: 12

4871

2 7: 12 1: 6 1: 6

4872

3 7: 12 1: 6 7: 12

4873

4 7: 12 7: 12 1: 6

4874

5 1: 6 1: 6 7: 12

4875

6 1: 6 1: 6 1: 6

4876

7 7: 12 7: 12 7: 12

4877

8 1: 6 7: 12 1: 6

4314

4878

New grid distribution: 3

4315

1 1: 12 1: 6 1: 6

4316

2 1: 12 1: 6 7: 12

4317

3 1: 12 7: 12 1: 6

4318

4 1: 12 7: 12 7: 12

4879

1 1: 6 7: 12 7: 12

4880

2 7: 12 1: 6 1: 6

4881

3 7: 12 1: 6 7: 12

4882

4 7: 12 7: 12 1: 6

4883

5 1: 6 1: 6 7: 12

4884

6 1: 6 1: 6 1: 6

4885

7 7: 12 7: 12 7: 12

4886

8 1: 6 7: 12 1: 6

4319

4887

Setting up quadratic distribution...

4320

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

4321

PhiOnMesh: Number of (b)points on node 0 = 432

4322

PhiOnMesh: nlist on node 0 = 10605

4323

4324

siesta: Eharris(eV) = -2969.944549

4325

4326

4327

siesta: Eharris(eV) = -2969.944549

4328

4888

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

4889

PhiOnMesh: Number of (b)points on node 0 = 216

4890

PhiOnMesh: nlist on node 0 = 5147

4891

4892

siesta: Eharris(eV) = -2969.944550

4893

4894

4895

siesta: Eharris(eV) = -2969.944550

4896

4897

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

4898

Geom step, scf iteration, dmax: 34 1 1.808208

4329

4899

4330

4900

Using DM_out to compute the final energy and forces

4901

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

4331

4902

4332

4903

siesta: Atomic forces (eV/Ang):

4333

1 0.000000 -0.000000 0.000000

4904

1 -0.000000 -0.000000 0.000000

4334

4905

2 -0.000000 0.000000 0.000000

4335

3 0.000000 -0.000000 -0.000000

4336

4 -0.000000 -0.000000 -0.000000

4337

5 -0.234366 0.524189 -0.000000

4338

6 -0.000000 -0.314487 0.480416

4339

7 0.234366 -0.209702 -0.480416

4340

8 0.234366 -0.524189 -0.000000

4341

9 -0.000000 0.314487 -0.480416

4342

10 -0.234366 0.209702 0.480416

4906

3 -0.000000 -0.000001 0.000001

4907

4 0.000000 0.000001 -0.000001

4908

5 -0.234365 0.524189 0.000000

4909

6 -0.000000 -0.314486 0.480416

4910

7 0.234364 -0.209701 -0.480416

4911

8 0.234365 -0.524189 -0.000000

4912

9 0.000000 0.314486 -0.480416

4913

10 -0.234364 0.209701 0.480416

4343

4914

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

4344

Tot -0.000000 -0.000000 -0.000000

4915

Tot 0.000000 -0.000000 -0.000000

4345

4916

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

4346

4917

Max 0.524189

4347

4918

Res 0.256788 sqrt( Sum f_i^2 / 3N )

4357

4928

-0.004251 0.591775 -0.001244

4358

4929

-0.002783 -0.001244 0.592861

4359

4930

4360

siesta: Pressure (static): -944.65572977 kBar

4931

siesta: Pressure (static): -944.65576305 kBar

4361

4932

4362

4933

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

4363

4934

0.577718 0.005848 0.003828

4364

0.005848 0.567253 0.001712

4935

0.005848 0.567253 0.001711

4365

4936

0.003828 0.001712 0.565759

4366

4937

4367

siesta: Pressure (total): -913.64005738 kBar

4938

siesta: Pressure (total): -913.64009243 kBar

4368

4939

4369

4940

siesta: E_kin PR = 40518.605 K

4370

4941

4397

4968

Folding of H and S is implicitly performed

4398

4969

<dSpData1D:S at geom step 35

4399

4970

<sparsity:sparsity for geom step 35

4400

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

4401

<dData1D:(new from dSpData1D) n=306, refcount: 1>

4971

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

4972

<dData1D:(new from dSpData1D) n=204, refcount: 1>

4402

4973

refcount: 1>

4403

New_DM. Step: 35

4974

new_DM -- step: 35

4404

4975

Initializing Density Matrix...

4405

DM after filling with atomic data:

4406

<dSpData2D:(DM initialized from atoms)

4976

DM filled with atomic data:

4977

<dSpData2D:DM initialized from atoms

4407

4978

<sparsity:sparsity for geom step 35

4408

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

4409

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

4979

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

4980

<dData2D:DM n=204 m=1, refcount: 1>

4410

4981

refcount: 1>

4982

4411

4983

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.80654555

4984

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

4412

4985

New grid distribution: 1

4413

1 1: 12 1: 6 1: 6

4414

2 1: 12 1: 6 7: 12

4415

3 1: 12 7: 12 1: 6

4416

4 1: 12 7: 12 7: 12

4986

1 1: 12 1: 6 1: 3

4987

2 1: 12 1: 6 4: 6

4988

3 1: 12 1: 6 7: 9

4989

4 1: 12 1: 6 10: 12

4990

5 1: 12 7: 12 1: 3

4991

6 1: 12 7: 12 4: 6

4992

7 1: 12 7: 12 7: 9

4993

8 1: 12 7: 12 10: 12

4417

4994

4418

4995

InitMesh: MESH = 24 x 24 x 24 = 13824

4419

4996

InitMesh: (bp) = 12 x 12 x 12 = 1728

4420

4997

InitMesh: Mesh cutoff (required, used) = 50.000 64.490 Ry

4421

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

4998

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

4422

4999

New grid distribution: 2

4423

1 1: 12 1: 6 1: 6

4424

2 1: 12 1: 6 7: 12

4425

3 1: 12 7: 12 1: 6

4426

4 1: 12 7: 12 7: 12

5000

1 1: 6 7: 12 7: 12

5001

2 7: 12 1: 6 1: 6

5002

3 7: 12 1: 6 7: 12

5003

4 7: 12 7: 12 1: 6

5004

5 1: 6 1: 6 7: 12

5005

6 1: 6 1: 6 1: 6

5006

7 7: 12 7: 12 7: 12

5007

8 1: 6 7: 12 1: 6

4427

5008

New grid distribution: 3

4428

1 1: 12 1: 6 1: 6

4429

2 1: 12 1: 6 7: 12

4430

3 1: 12 7: 12 1: 6

4431

4 1: 12 7: 12 7: 12

5009

1 1: 6 7: 12 7: 12

5010

2 7: 12 1: 6 1: 6

5011

3 7: 12 1: 6 7: 12

5012

4 7: 12 7: 12 1: 6

5013

5 1: 6 1: 6 7: 12

5014

6 1: 6 1: 6 1: 6

5015

7 7: 12 7: 12 7: 12

5016

8 1: 6 7: 12 1: 6

4432

5017

Setting up quadratic distribution...

4433

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

4434

PhiOnMesh: Number of (b)points on node 0 = 432

4435

PhiOnMesh: nlist on node 0 = 10668

4436

4437

siesta: Eharris(eV) = -2970.021453

4438

4439

4440

siesta: Eharris(eV) = -2970.021453

4441

5018

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

5019

PhiOnMesh: Number of (b)points on node 0 = 216

5020

PhiOnMesh: nlist on node 0 = 5180

5021

5022

siesta: Eharris(eV) = -2970.021450

5023

5024

5025

siesta: Eharris(eV) = -2970.021450

5026

5027

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

5028

Geom step, scf iteration, dmax: 35 1 1.809743

4442

5029

4443

5030

Using DM_out to compute the final energy and forces

5031

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

4444

5032

4445

5033

siesta: Atomic forces (eV/Ang):

4446

5034

1 0.000000 -0.000000 0.000000

4447

2 -0.000000 0.000000 0.000000

4448

3 0.000000 -0.000000 -0.000000

5035

2 0.000000 -0.000000 0.000000

5036

3 0.000000 0.000000 0.000000

4449

5037

4 -0.000000 -0.000000 -0.000000

4450

5 -0.256128 0.572863 -0.000000

4451

6 -0.000000 -0.343689 0.525025

4452

7 0.256128 -0.229174 -0.525025

4453

8 0.256128 -0.572863 -0.000000

4454

9 -0.000000 0.343689 -0.525025

4455

10 -0.256128 0.229174 0.525025

5038

5 -0.256128 0.572864 0.000000

5039

6 -0.000001 -0.343690 0.525025

5040

7 0.256128 -0.229174 -0.525026

5041

8 0.256128 -0.572864 -0.000000

5042

9 0.000001 0.343690 -0.525025

5043

10 -0.256128 0.229174 0.525026

4456

5044

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

4457

5045

Tot -0.000000 -0.000000 -0.000000

4458

5046

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

4459

Max 0.572863

5047

Max 0.572864

4460

5048

Res 0.280633 sqrt( Sum f_i^2 / 3N )

4461

5049

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

4462

Max 0.572863 constrained

5050

Max 0.572864 constrained

4463

5051

4464

5052

Stress-tensor-Voigt (kbar): 935.53 922.87 921.06 7.07 2.07 4.63

4465

5053

(Free)E + p*V (eV/cell) -2992.8760

4466

5054

Target enthalpy (eV/cell) -2937.8845

4467

5055

4468

5056

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

4469

0.590359 -0.005692 -0.003726

5057

0.590358 -0.005692 -0.003726

4470

5058

-0.005692 0.600545 -0.001666

4471

5059

-0.003726 -0.001666 0.602000

4472

5060

4473

siesta: Pressure (static): -957.52641833 kBar

5061

siesta: Pressure (static): -957.52638408 kBar

4474

5062

4475

5063

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

4476

5064

0.583903 0.004415 0.002890

4477

5065

0.004415 0.576002 0.001292

4478

5066

0.002890 0.001292 0.574873

4479

5067

4480

siesta: Pressure (total): -926.48355654 kBar

5068

siesta: Pressure (total): -926.48352393 kBar

4481

5069

4482

5070

siesta: E_kin PR = 43893.767 K

4483

5071

4510

5098

Folding of H and S is implicitly performed

4511

5099

<dSpData1D:S at geom step 36

4512

5100

<sparsity:sparsity for geom step 36

4513

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

4514

<dData1D:(new from dSpData1D) n=306, refcount: 1>

5101

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

5102

<dData1D:(new from dSpData1D) n=204, refcount: 1>

4515

5103

refcount: 1>

4516

New_DM. Step: 36

5104

new_DM -- step: 36

4517

5105

Initializing Density Matrix...

4518

DM after filling with atomic data:

4519

<dSpData2D:(DM initialized from atoms)

5106

DM filled with atomic data:

5107

<dSpData2D:DM initialized from atoms

4520

5108

<sparsity:sparsity for geom step 36

4521

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

4522

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

5109

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

5110

<dData2D:DM n=204 m=1, refcount: 1>

4523

5111

refcount: 1>

5112

4524

5113

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.82308667

5114

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

4525

5115

New grid distribution: 1

4526

1 1: 12 1: 6 1: 6

4527

2 1: 12 1: 6 7: 12

4528

3 1: 12 7: 12 1: 6

4529

4 1: 12 7: 12 7: 12

5116

1 1: 12 1: 6 1: 3

5117

2 1: 12 1: 6 4: 6

5118

3 1: 12 1: 6 7: 9

5119

4 1: 12 1: 6 10: 12

5120

5 1: 12 7: 12 1: 3

5121

6 1: 12 7: 12 4: 6

5122

7 1: 12 7: 12 7: 9

5123

8 1: 12 7: 12 10: 12

4530

5124

4531

5125

InitMesh: MESH = 24 x 24 x 24 = 13824

4532

5126

InitMesh: (bp) = 12 x 12 x 12 = 1728

4533

5127

InitMesh: Mesh cutoff (required, used) = 50.000 64.551 Ry

4534

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

5128

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

4535

5129

New grid distribution: 2

4536

1 1: 12 1: 6 1: 6

4537

2 1: 12 1: 6 7: 12

4538

3 1: 12 7: 12 1: 6

4539

4 1: 12 7: 12 7: 12

5130

1 1: 6 7: 12 7: 12

5131

2 7: 12 1: 6 1: 6

5132

3 7: 12 1: 6 7: 12

5133

4 7: 12 7: 12 1: 6

5134

5 1: 6 1: 6 7: 12

5135

6 1: 6 1: 6 1: 6

5136

7 7: 12 7: 12 7: 12

5137

8 1: 6 7: 12 1: 6

4540

5138

New grid distribution: 3

4541

1 1: 12 1: 6 1: 6

4542

2 1: 12 1: 6 7: 12

4543

3 1: 12 7: 12 1: 6

4544

4 1: 12 7: 12 7: 12

5139

1 1: 6 7: 12 7: 12

5140

2 7: 12 1: 6 1: 6

5141

3 7: 12 1: 6 7: 12

5142

4 7: 12 7: 12 1: 6

5143

5 1: 6 1: 6 7: 12

5144

6 1: 6 1: 6 1: 6

5145

7 7: 12 7: 12 7: 12

5146

8 1: 6 7: 12 1: 6

4545

5147

Setting up quadratic distribution...

4546

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

4547

PhiOnMesh: Number of (b)points on node 0 = 432

4548

PhiOnMesh: nlist on node 0 = 10735

4549

4550

siesta: Eharris(eV) = -2970.101652

4551

4552

4553

siesta: Eharris(eV) = -2970.101652

4554

5148

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

5149

PhiOnMesh: Number of (b)points on node 0 = 216

5150

PhiOnMesh: nlist on node 0 = 5211

5151

5152

siesta: Eharris(eV) = -2970.101651

5153

5154

5155

siesta: Eharris(eV) = -2970.101651

5156

5157

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

5158

Geom step, scf iteration, dmax: 36 1 1.811385

4555

5159

4556

5160

Using DM_out to compute the final energy and forces

5161

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

4557

5162

4558

5163

siesta: Atomic forces (eV/Ang):

4559

1 0.000000 -0.000000 0.000000

4560

2 -0.000000 0.000000 0.000000

4561

3 0.000000 -0.000000 -0.000000

4562

4 -0.000000 -0.000000 -0.000000

4563

5 -0.267947 0.599298 -0.000000

4564

6 -0.000000 -0.359549 0.549253

4565

7 0.267947 -0.239749 -0.549253

4566

8 0.267947 -0.599298 -0.000000

4567

9 -0.000000 0.359549 -0.549253

4568

10 -0.267947 0.239749 0.549253

4569

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

4570

Tot -0.000000 -0.000000 -0.000000

4571

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

4572

Max 0.599298

4573

Res 0.293583 sqrt( Sum f_i^2 / 3N )

4574

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

4575

Max 0.599298 constrained

5164

1 -0.000000 -0.000000 -0.000000

5165

2 -0.000000 -0.000000 0.000000

5166

3 -0.000001 0.000000 -0.000000

5167

4 0.000001 -0.000000 0.000000

5168

5 -0.267947 0.599297 0.000001

5169

6 -0.000001 -0.359548 0.549252

5170

7 0.267947 -0.239749 -0.549252

5171

8 0.267947 -0.599297 -0.000001

5172

9 0.000001 0.359548 -0.549252

5173

10 -0.267947 0.239749 0.549252

5174

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

5175

Tot 0.000000 0.000000 -0.000000

5176

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

5177

Max 0.599297

5178

Res 0.293582 sqrt( Sum f_i^2 / 3N )

5179

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

5180

Max 0.599297 constrained

4576

5181

4577

5182

Stress-tensor-Voigt (kbar): 947.76 937.99 936.59 5.46 1.60 3.57

4578

5183

(Free)E + p*V (eV/cell) -2993.0400

4583

5188

-0.006706 0.609999 -0.001963

4584

5189

-0.004390 -0.001963 0.611713

4585

5190

4586

siesta: Pressure (static): -971.84313557 kBar

5191

siesta: Pressure (static): -971.84307784 kBar

4587

5192

4588

5193

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

4589

5194

0.591539 0.003408 0.002231

4590

5195

0.003408 0.585440 0.000997

4591

5196

0.002231 0.000997 0.584570

4592

5197

4593

siesta: Pressure (total): -940.78126146 kBar

5198

siesta: Pressure (total): -940.78120534 kBar

4594

5199

4595

5200

siesta: E_kin PR = 47446.456 K

4596

5201

4606

5211

0.25000000 0.25000000 0.25000000 2 3 C

4607

5212

-0.25000000 -0.25000000 -0.25000000 2 4 C

4608

5213

0.56632375 -0.06632375 0.25000000 3 5 O

4609

0.25000000 0.56632375 -0.06632375 3 6 O

5214

0.25000000 0.56632376 -0.06632375 3 6 O

4610

5215

-0.06632375 0.25000000 0.56632375 3 7 O

4611

5216

-0.56632375 0.06632375 -0.25000000 3 8 O

4612

-0.25000000 -0.56632375 0.06632375 3 9 O

5217

-0.25000000 -0.56632376 0.06632375 3 9 O

4613

5218

0.06632375 -0.25000000 -0.56632375 3 10 O

4614

5219

4615

5220

outcell: Unit cell vectors (Ang):

4623

5228

Folding of H and S is implicitly performed

4624

5229

<dSpData1D:S at geom step 37

4625

5230

<sparsity:sparsity for geom step 37

4626

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

4627

<dData1D:(new from dSpData1D) n=306, refcount: 1>

5231

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

5232

<dData1D:(new from dSpData1D) n=204, refcount: 1>

4628

5233

refcount: 1>

4629

New_DM. Step: 37

5234

new_DM -- step: 37

4630

5235

Initializing Density Matrix...

4631

DM after filling with atomic data:

4632

<dSpData2D:(DM initialized from atoms)

5236

DM filled with atomic data:

5237

<dSpData2D:DM initialized from atoms

4633

5238

<sparsity:sparsity for geom step 37

4634

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

4635

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

5239

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

5240

<dData2D:DM n=204 m=1, refcount: 1>

4636

5241

refcount: 1>

5242

4637

5243

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.84056646

5244

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

4638

5245

New grid distribution: 1

4639

1 1: 12 1: 6 1: 6

4640

2 1: 12 1: 6 7: 12

4641

3 1: 12 7: 12 1: 6

4642

4 1: 12 7: 12 7: 12

5246

1 1: 12 1: 6 1: 3

5247

2 1: 12 1: 6 4: 6

5248

3 1: 12 1: 6 7: 9

5249

4 1: 12 1: 6 10: 12

5250

5 1: 12 7: 12 1: 3

5251

6 1: 12 7: 12 4: 6

5252

7 1: 12 7: 12 7: 9

5253

8 1: 12 7: 12 10: 12

4643

5254

4644

5255

InitMesh: MESH = 24 x 24 x 24 = 13824

4645

5256

InitMesh: (bp) = 12 x 12 x 12 = 1728

4646

5257

InitMesh: Mesh cutoff (required, used) = 50.000 64.614 Ry

4647

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

5258

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

4648

5259

New grid distribution: 2

4649

1 1: 12 1: 6 1: 6

4650

2 1: 12 1: 6 7: 12

4651

3 1: 12 7: 12 1: 6

4652

4 1: 12 7: 12 7: 12

5260

1 1: 6 7: 12 7: 12

5261

2 7: 12 1: 6 1: 6

5262

3 7: 12 1: 6 7: 12

5263

4 7: 12 7: 12 1: 6

5264

5 1: 6 1: 6 7: 12

5265

6 1: 6 1: 6 1: 6

5266

7 7: 12 7: 12 7: 12

5267

8 1: 6 7: 12 1: 6

4653

5268

New grid distribution: 3

4654

1 1: 12 1: 6 1: 6

4655

2 1: 12 1: 6 7: 12

4656

3 1: 12 7: 12 1: 6

4657

4 1: 12 7: 12 7: 12

5269

1 1: 6 7: 12 7: 12

5270

2 7: 12 1: 6 1: 6

5271

3 7: 12 1: 6 7: 12

5272

4 7: 12 7: 12 1: 6

5273

5 1: 6 1: 6 7: 12

5274

6 1: 6 1: 6 1: 6

5275

7 7: 12 7: 12 7: 12

5276

8 1: 6 7: 12 1: 6

4658

5277

Setting up quadratic distribution...

4659

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

4660

PhiOnMesh: Number of (b)points on node 0 = 432

4661

PhiOnMesh: nlist on node 0 = 10833

4662

4663

siesta: Eharris(eV) = -2970.186321

4664

4665

4666

siesta: Eharris(eV) = -2970.186321

4667

5278

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

5279

PhiOnMesh: Number of (b)points on node 0 = 216

5280

PhiOnMesh: nlist on node 0 = 5252

5281

5282

siesta: Eharris(eV) = -2970.186321

5283

5284

5285

siesta: Eharris(eV) = -2970.186321

5286

5287

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

5288

Geom step, scf iteration, dmax: 37 1 1.813110

4668

5289

4669

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: 10 85

4670

5292

4671

5293

siesta: Atomic forces (eV/Ang):

4672

1 0.000000 -0.000000 0.000000

4673

2 -0.000000 0.000000 0.000000

4674

3 0.000000 -0.000000 -0.000000

4675

4 -0.000000 -0.000000 -0.000000

4676

5 -0.282595 0.632060 -0.000000

4677

6 -0.000000 -0.379205 0.579279

4678

7 0.282595 -0.252856 -0.579279

4679

8 0.282595 -0.632060 -0.000000

4680

9 -0.000000 0.379205 -0.579279

4681

10 -0.282595 0.252856 0.579279

4682

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

4683

Tot -0.000000 -0.000000 -0.000000

4684

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

4685

Max 0.632060

5294

1 -0.000000 0.000000 0.000000

5295

2 -0.000000 -0.000000 -0.000000

5296

3 0.000001 -0.000000 -0.000000

5297

4 -0.000001 0.000000 0.000000

5298

5 -0.282596 0.632061 -0.000001

5299

6 0.000000 -0.379204 0.579279

5300

7 0.282595 -0.252856 -0.579280

5301

8 0.282596 -0.632061 0.000001

5302

9 -0.000000 0.379204 -0.579279

5303

10 -0.282595 0.252856 0.579280

5304

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

5305

Tot 0.000000 -0.000000 -0.000000

5306

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

5307

Max 0.632061

4686

5308

Res 0.309632 sqrt( Sum f_i^2 / 3N )

4687

5309

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

4688

Max 0.632060 constrained

5310

Max 0.632061 constrained

4689

5311

4690

5312

Stress-tensor-Voigt (kbar): 959.27 955.29 954.72 2.22 0.65 1.45

4691

5313

(Free)E + p*V (eV/cell) -2993.2423

4696

5318

-0.008731 0.620807 -0.002555

4697

5319

-0.005716 -0.002555 0.623038

4698

5320

4699

siesta: Pressure (static): -987.50038848 kBar

5321

siesta: Pressure (static): -987.50033074 kBar

4700

5322

4701

5323

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

4702

5324

0.598720 0.001386 0.000908

4703

5325

0.001386 0.596239 0.000406

4704

5326

0.000908 0.000406 0.595885

4705

5327

4706

siesta: Pressure (total): -956.42693548 kBar

5328

siesta: Pressure (total): -956.42687926 kBar

4707

5329

4708

5330

siesta: E_kin PR = 51187.061 K

4709

5331

4736

5358

Folding of H and S is implicitly performed

4737

5359

<dSpData1D:S at geom step 38

4738

5360

<sparsity:sparsity for geom step 38

4739

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

4740

<dData1D:(new from dSpData1D) n=306, refcount: 1>

5361

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

5362

<dData1D:(new from dSpData1D) n=204, refcount: 1>

4741

5363

refcount: 1>

4742

New_DM. Step: 38

5364

new_DM -- step: 38

4743

5365

Initializing Density Matrix...

4744

DM after filling with atomic data:

4745

<dSpData2D:(DM initialized from atoms)

5366

DM filled with atomic data:

5367

<dSpData2D:DM initialized from atoms

4746

5368

<sparsity:sparsity for geom step 38

4747

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

4748

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

5369

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

5370

<dData2D:DM n=204 m=1, refcount: 1>

4749

5371

refcount: 1>

5372

4750

5373

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.85903053

5374

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

4751

5375

New grid distribution: 1

4752

1 1: 12 1: 6 1: 6

4753

2 1: 12 1: 6 7: 12

4754

3 1: 12 7: 12 1: 6

4755

4 1: 12 7: 12 7: 12

5376

1 1: 12 1: 6 1: 3

5377

2 1: 12 1: 6 4: 6

5378

3 1: 12 1: 6 7: 9

5379

4 1: 12 1: 6 10: 12

5380

5 1: 12 7: 12 1: 3

5381

6 1: 12 7: 12 4: 6

5382

7 1: 12 7: 12 7: 9

5383

8 1: 12 7: 12 10: 12

4756

5384

4757

5385

InitMesh: MESH = 24 x 24 x 24 = 13824

4758

5386

InitMesh: (bp) = 12 x 12 x 12 = 1728

4759

5387

InitMesh: Mesh cutoff (required, used) = 50.000 64.678 Ry

4760

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

5388

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

4761

5389

New grid distribution: 2

4762

1 1: 12 1: 6 1: 6

4763

2 1: 12 1: 6 7: 12

4764

3 1: 12 7: 12 1: 6

4765

4 1: 12 7: 12 7: 12

5390

1 1: 6 7: 12 7: 12

5391

2 7: 12 1: 6 1: 6

5392

3 7: 12 1: 6 7: 12

5393

4 7: 12 7: 12 1: 6

5394

5 1: 6 1: 6 7: 12

5395

6 1: 6 1: 6 1: 6

5396

7 7: 12 7: 12 7: 12

5397

8 1: 6 7: 12 1: 6

4766

5398

New grid distribution: 3

4767

1 1: 12 1: 6 1: 6

4768

2 1: 12 1: 6 7: 12

4769

3 1: 12 7: 12 1: 6

4770

4 1: 12 7: 12 7: 12

5399

1 1: 6 7: 12 7: 12

5400

2 7: 12 1: 6 1: 6

5401

3 7: 12 1: 6 7: 12

5402

4 7: 12 7: 12 1: 6

5403

5 1: 6 1: 6 7: 12

5404

6 1: 6 1: 6 1: 6

5405

7 7: 12 7: 12 7: 12

5406

8 1: 6 7: 12 1: 6

4771

5407

Setting up quadratic distribution...

4772

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

4773

PhiOnMesh: Number of (b)points on node 0 = 432

4774

PhiOnMesh: nlist on node 0 = 10909

4775

4776

siesta: Eharris(eV) = -2970.272687

4777

4778

4779

siesta: Eharris(eV) = -2970.272687

4780

5408

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

5409

PhiOnMesh: Number of (b)points on node 0 = 216

5410

PhiOnMesh: nlist on node 0 = 5301

5411

5412

siesta: Eharris(eV) = -2970.272685

5413

5414

5415

siesta: Eharris(eV) = -2970.272685

5416

5417

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

5418

Geom step, scf iteration, dmax: 38 1 1.814940

4781

5419

4782

5420

Using DM_out to compute the final energy and forces

5421

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

4783

5422

4784

5423

siesta: Atomic forces (eV/Ang):

4785

1 0.000000 -0.000000 0.000000

4786

2 -0.000000 0.000000 0.000000

4787

3 0.000000 -0.000000 -0.000000

4788

4 0.000000 -0.000000 -0.000000

4789

5 -0.309008 0.691135 -0.000000

4790

6 -0.000000 -0.414647 0.633421

5424

1 -0.000000 -0.000000 -0.000000

5425

2 -0.000000 -0.000000 0.000000

5426

3 0.000001 -0.000001 0.000000

5427

4 -0.000001 0.000001 -0.000000

5428

5 -0.309009 0.691135 0.000000

5429

6 -0.000001 -0.414646 0.633421

4791

5430

7 0.309008 -0.276489 -0.633421

4792

8 0.309008 -0.691135 -0.000000

4793

9 -0.000000 0.414647 -0.633421

5431

8 0.309009 -0.691135 -0.000000

5432

9 0.000001 0.414646 -0.633421

4794

5433

10 -0.309008 0.276489 0.633421

4795

5434

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

4796

Tot -0.000000 -0.000000 -0.000000

5435

Tot 0.000000 0.000000 0.000000

4797

5436

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

4798

5437

Max 0.691135

4799

5438

Res 0.338572 sqrt( Sum f_i^2 / 3N )

4809

5448

-0.008328 0.624594 -0.002437

4810

5449

-0.005451 -0.002437 0.626722

4811

5450

4812

siesta: Pressure (static): -993.89884207 kBar

5451

siesta: Pressure (static): -993.89886612 kBar

4813

5452

4814

5453

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

4815

5454

0.603228 0.001793 0.001174

4816

5455

0.001793 0.600020 0.000525

4817

5456

0.001174 0.000525 0.599562

4818

5457

4819

siesta: Pressure (total): -962.81680412 kBar

5458

siesta: Pressure (total): -962.81682958 kBar

4820

5459

4821

5460

siesta: E_kin PR = 55102.303 K

4822

5461

4849

5488

Folding of H and S is implicitly performed

4850

5489

<dSpData1D:S at geom step 39

4851

5490

<sparsity:sparsity for geom step 39

4852

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

4853

<dData1D:(new from dSpData1D) n=306, refcount: 1>

5491

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

5492

<dData1D:(new from dSpData1D) n=204, refcount: 1>

4854

5493

refcount: 1>

4855

New_DM. Step: 39

5494

new_DM -- step: 39

4856

5495

Initializing Density Matrix...

4857

DM after filling with atomic data:

4858

<dSpData2D:(DM initialized from atoms)

5496

DM filled with atomic data:

5497

<dSpData2D:DM initialized from atoms

4859

5498

<sparsity:sparsity for geom step 39

4860

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

4861

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

5499

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

5500

<dData2D:DM n=204 m=1, refcount: 1>

4862

5501

refcount: 1>

5502

4863

5503

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.87851805

5504

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

4864

5505

New grid distribution: 1

4865

1 1: 12 1: 6 1: 6

4866

2 1: 12 1: 6 7: 12

4867

3 1: 12 7: 12 1: 6

4868

4 1: 12 7: 12 7: 12

5506

1 1: 12 1: 6 1: 3

5507

2 1: 12 1: 6 4: 6

5508

3 1: 12 1: 6 7: 9

5509

4 1: 12 1: 6 10: 12

5510

5 1: 12 7: 12 1: 3

5511

6 1: 12 7: 12 4: 6

5512

7 1: 12 7: 12 7: 9

5513

8 1: 12 7: 12 10: 12

4869

5514

4870

5515

InitMesh: MESH = 24 x 24 x 24 = 13824

4871

5516

InitMesh: (bp) = 12 x 12 x 12 = 1728

4872

5517

InitMesh: Mesh cutoff (required, used) = 50.000 64.745 Ry

4873

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

5518

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

4874

5519

New grid distribution: 2

4875

1 1: 12 1: 6 1: 6

4876

2 1: 12 1: 6 7: 12

4877

3 1: 12 7: 12 1: 6

4878

4 1: 12 7: 12 7: 12

5520

1 1: 6 7: 12 7: 12

5521

2 7: 12 1: 6 1: 6

5522

3 7: 12 1: 6 7: 12

5523

4 7: 12 7: 12 1: 6

5524

5 1: 6 1: 6 7: 12

5525

6 1: 6 1: 6 1: 6

5526

7 7: 12 7: 12 7: 12

5527

8 1: 6 7: 12 1: 6

4879

5528

New grid distribution: 3

4880

1 1: 12 1: 6 1: 6

4881

2 1: 12 1: 6 7: 12

4882

3 1: 12 7: 12 1: 6

4883

4 1: 12 7: 12 7: 12

5529

1 1: 6 7: 12 7: 12

5530

2 7: 12 1: 6 1: 6

5531

3 7: 12 1: 6 7: 12

5532

4 7: 12 7: 12 1: 6

5533

5 1: 6 1: 6 7: 12

5534

6 1: 6 1: 6 1: 6

5535

7 7: 12 7: 12 7: 12

5536

8 1: 6 7: 12 1: 6

4884

5537

Setting up quadratic distribution...

4885

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

4886

PhiOnMesh: Number of (b)points on node 0 = 432

4887

PhiOnMesh: nlist on node 0 = 10951

4888

4889

siesta: Eharris(eV) = -2970.359177

4890

4891

4892

siesta: Eharris(eV) = -2970.359177

4893

5538

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

5539

PhiOnMesh: Number of (b)points on node 0 = 216

5540

PhiOnMesh: nlist on node 0 = 5331

5541

5542

siesta: Eharris(eV) = -2970.359177

5543

5544

5545

siesta: Eharris(eV) = -2970.359177

5546

5547

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

5548

Geom step, scf iteration, dmax: 39 1 1.816910

4894

5549

4895

5550

Using DM_out to compute the final energy and forces

5551

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

4896

5552

4897

5553

siesta: Atomic forces (eV/Ang):

4898

1 0.000000 -0.000000 0.000000

4899

2 -0.000000 0.000000 0.000000

4900

3 0.000000 -0.000000 -0.000000

4901

4 0.000000 -0.000000 -0.000000

4902

5 -0.344531 0.770587 -0.000000

4903

6 -0.000000 -0.462314 0.706238

4904

7 0.344531 -0.308273 -0.706238

5554

1 -0.000000 -0.000000 0.000000

5555

2 -0.000000 0.000000 -0.000000

5556

3 0.000000 0.000000 0.000000

5557

4 -0.000000 -0.000000 -0.000000

5558

5 -0.344531 0.770587 0.000000

5559

6 0.000001 -0.462314 0.706237

5560

7 0.344531 -0.308274 -0.706238

4905

5561

8 0.344531 -0.770587 -0.000000

4906

9 -0.000000 0.462314 -0.706238

4907

10 -0.344531 0.308273 0.706238

5562

9 -0.000001 0.462314 -0.706237

5563

10 -0.344531 0.308274 0.706238

4908

5564

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

4909

Tot -0.000000 -0.000000 -0.000000

5565

Tot 0.000000 0.000000 0.000000

4910

5566

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

4911

5567

Max 0.770587

4912

5568

Res 0.377493 sqrt( Sum f_i^2 / 3N )

4922

5578

-0.010033 0.633319 -0.002936

4923

5579

-0.006568 -0.002936 0.635882

4924

5580

4925

siesta: Pressure (static): -1006.47965206 kBar

5581

siesta: Pressure (static): -1006.47970685 kBar

4926

5582

4927

5583

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

4928

5584

0.608901 0.000086 0.000057

4929

5585

0.000086 0.608747 0.000025

4930

5586

0.000057 0.000025 0.608725

4931

5587

4932

siesta: Pressure (total): -975.40093188 kBar

5588

siesta: Pressure (total): -975.40098818 kBar

4933

5589

4934

5590

siesta: E_kin PR = 59188.192 K

4935

5591

4944

5600

0.50000000 0.50000000 0.50000000 1 2 Mg

4945

5601

0.25000000 0.25000000 0.25000000 2 3 C

4946

5602

-0.25000000 -0.25000000 -0.25000000 2 4 C

4947

0.57083240 -0.07083240 0.25000000 3 5 O

5603

0.57083240 -0.07083239 0.25000000 3 5 O

4948

5604

0.25000000 0.57083240 -0.07083240 3 6 O

4949

5605

-0.07083240 0.25000000 0.57083240 3 7 O

4950

-0.57083240 0.07083240 -0.25000000 3 8 O

5606

-0.57083240 0.07083239 -0.25000000 3 8 O

4951

5607

-0.25000000 -0.57083240 0.07083240 3 9 O

4952

5608

0.07083240 -0.25000000 -0.57083240 3 10 O

4953

5609

4962

5618

Folding of H and S is implicitly performed

4963

5619

<dSpData1D:S at geom step 40

4964

5620

<sparsity:sparsity for geom step 40

4965

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

4966

<dData1D:(new from dSpData1D) n=306, refcount: 1>

5621

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

5622

<dData1D:(new from dSpData1D) n=204, refcount: 1>

4967

5623

refcount: 1>

4968

New_DM. Step: 40

5624

new_DM -- step: 40

4969

5625

Initializing Density Matrix...

4970

DM after filling with atomic data:

4971

<dSpData2D:(DM initialized from atoms)

5626

DM filled with atomic data:

5627

<dSpData2D:DM initialized from atoms

4972

5628

<sparsity:sparsity for geom step 40

4973

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

4974

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

5629

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

5630

<dData2D:DM n=204 m=1, refcount: 1>

4975

5631

refcount: 1>

5632

4976

5633

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.89907685

5634

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

4977

5635

New grid distribution: 1

4978

1 1: 12 1: 6 1: 6

4979

2 1: 12 1: 6 7: 12

4980

3 1: 12 7: 12 1: 6

4981

4 1: 12 7: 12 7: 12

5636

1 1: 12 1: 6 1: 3

5637

2 1: 12 1: 6 4: 6

5638

3 1: 12 1: 6 7: 9

5639

4 1: 12 1: 6 10: 12

5640

5 1: 12 7: 12 1: 3

5641

6 1: 12 7: 12 4: 6

5642

7 1: 12 7: 12 7: 9

5643

8 1: 12 7: 12 10: 12

4982

5644

4983

5645

InitMesh: MESH = 24 x 24 x 24 = 13824

4984

5646

InitMesh: (bp) = 12 x 12 x 12 = 1728

4985

5647

InitMesh: Mesh cutoff (required, used) = 50.000 64.813 Ry

4986

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

5648

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

4987

5649

New grid distribution: 2

4988

1 1: 12 1: 6 1: 6

4989

2 1: 12 1: 6 7: 12

4990

3 1: 12 7: 12 1: 6

4991

4 1: 12 7: 12 7: 12

5650

1 1: 6 7: 12 7: 12

5651

2 7: 12 1: 6 1: 6

5652

3 7: 12 1: 6 7: 12

5653

4 7: 12 7: 12 1: 6

5654

5 1: 6 1: 6 7: 12

5655

6 1: 6 1: 6 1: 6

5656

7 7: 12 7: 12 7: 12

5657

8 1: 6 7: 12 1: 6

4992

5658

New grid distribution: 3

4993

1 1: 12 1: 6 1: 6

4994

2 1: 12 1: 6 7: 12

4995

3 1: 12 7: 12 1: 6

4996

4 1: 12 7: 12 7: 12

5659

1 1: 6 7: 12 7: 12

5660

2 7: 12 1: 6 1: 6

5661

3 7: 12 1: 6 7: 12

5662

4 7: 12 7: 12 1: 6

5663

5 1: 6 1: 6 7: 12

5664

6 1: 6 1: 6 1: 6

5665

7 7: 12 7: 12 7: 12

5666

8 1: 6 7: 12 1: 6

4997

5667

Setting up quadratic distribution...

4998

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

4999

PhiOnMesh: Number of (b)points on node 0 = 432

5000

PhiOnMesh: nlist on node 0 = 11014

5001

5002

siesta: Eharris(eV) = -2970.445862

5003

5004

5005

siesta: Eharris(eV) = -2970.445862

5006

5668

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

5669

PhiOnMesh: Number of (b)points on node 0 = 216

5670

PhiOnMesh: nlist on node 0 = 5358

5671

5672

siesta: Eharris(eV) = -2970.445863

5673

5674

5675

siesta: Eharris(eV) = -2970.445863

5676

5677

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

5678

Geom step, scf iteration, dmax: 40 1 1.818983

5007

5679

5008

5680

Using DM_out to compute the final energy and forces

5681

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

5009

5682

5010

5683

siesta: Atomic forces (eV/Ang):

5011

1 0.000000 -0.000000 0.000000

5684

1 -0.000000 0.000000 -0.000000

5012

5685

2 -0.000000 0.000000 0.000000

5013

3 0.000000 -0.000000 -0.000000

5014

4 0.000000 -0.000000 -0.000000

5015

5 -0.387952 0.867705 -0.000000

5016

6 -0.000000 -0.520580 0.795246

5686

3 -0.000000 0.000000 -0.000000

5687

4 0.000000 -0.000000 0.000000

5688

5 -0.387952 0.867705 -0.000001

5689

6 -0.000001 -0.520579 0.795246

5017

5690

7 0.387952 -0.347125 -0.795246

5018

8 0.387952 -0.867705 -0.000000

5019

9 -0.000000 0.520580 -0.795246

5691

8 0.387952 -0.867705 0.000001

5692

9 0.000001 0.520579 -0.795246

5020

5693

10 -0.387952 0.347125 0.795246

5021

5694

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

5022

Tot -0.000000 -0.000000 -0.000000

5695

Tot 0.000000 0.000000 0.000000

5023

5696

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

5024

5697

Max 0.867705

5025

5698

Res 0.425069 sqrt( Sum f_i^2 / 3N )

5035

5708

-0.010056 0.638196 -0.002943

5036

5709

-0.006583 -0.002943 0.640766

5037

5710

5038

siesta: Pressure (static): -1014.27595912 kBar

5711

siesta: Pressure (static): -1014.27596406 kBar

5039

5712

5040

5713

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

5041

5714

0.613744 0.000054 0.000036

5042

5715

0.000054 0.613647 0.000016

5043

5716

0.000036 0.000016 0.613633

5044

5717

5045

siesta: Pressure (total): -983.22542515 kBar

5046

5047

siesta: E_kin PR = 63450.672 K

5048

5049

siesta: Temp_ion = 2090.748 K

5718

siesta: Pressure (total): -983.22543168 kBar

5719

5720

siesta: E_kin PR = 63450.671 K

5721

5722

siesta: Temp_ion = 2090.747 K

5050

5723

5051

5724

====================================

5052

5725

Begin MD step = 41

5075

5748

Folding of H and S is implicitly performed

5076

5749

<dSpData1D:S at geom step 41

5077

5750

<sparsity:sparsity for geom step 41

5078

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

5079

<dData1D:(new from dSpData1D) n=306, refcount: 1>

5751

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

5752

<dData1D:(new from dSpData1D) n=204, refcount: 1>

5080

5753

refcount: 1>

5081

New_DM. Step: 41

5754

new_DM -- step: 41

5082

5755

Initializing Density Matrix...

5083

DM after filling with atomic data:

5084

<dSpData2D:(DM initialized from atoms)

5756

DM filled with atomic data:

5757

<dSpData2D:DM initialized from atoms

5085

5758

<sparsity:sparsity for geom step 41

5086

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

5087

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

5759

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

5760

<dData2D:DM n=204 m=1, refcount: 1>

5088

5761

refcount: 1>

5762

5089

5763

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.92075217

5764

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

5090

5765

New grid distribution: 1

5091

1 1: 12 1: 6 1: 6

5092

2 1: 12 1: 6 7: 12

5093

3 1: 12 7: 12 1: 6

5094

4 1: 12 7: 12 7: 12

5766

1 1: 12 1: 6 1: 3

5767

2 1: 12 1: 6 4: 6

5768

3 1: 12 1: 6 7: 9

5769

4 1: 12 1: 6 10: 12

5770

5 1: 12 7: 12 1: 3

5771

6 1: 12 7: 12 4: 6

5772

7 1: 12 7: 12 7: 9

5773

8 1: 12 7: 12 10: 12

5095

5774

5096

5775

InitMesh: MESH = 24 x 24 x 24 = 13824

5097

5776

InitMesh: (bp) = 12 x 12 x 12 = 1728

5098

5777

InitMesh: Mesh cutoff (required, used) = 50.000 64.883 Ry

5099

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

5778

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

5100

5779

New grid distribution: 2

5101

1 1: 12 1: 6 1: 6

5102

2 1: 12 1: 6 7: 12

5103

3 1: 12 7: 12 1: 6

5104

4 1: 12 7: 12 7: 12

5780

1 1: 6 7: 12 7: 12

5781

2 7: 12 1: 6 1: 6

5782

3 7: 12 1: 6 7: 12

5783

4 7: 12 7: 12 1: 6

5784

5 1: 6 1: 6 7: 12

5785

6 1: 6 1: 6 1: 6

5786

7 7: 12 7: 12 7: 12

5787

8 1: 6 7: 12 1: 6

5105

5788

New grid distribution: 3

5106

1 1: 12 1: 6 1: 6

5107

2 1: 12 1: 6 7: 12

5108

3 1: 12 7: 12 1: 6

5109

4 1: 12 7: 12 7: 12

5789

1 1: 6 7: 12 7: 12

5790

2 7: 12 1: 6 1: 6

5791

3 7: 12 1: 6 7: 12

5792

4 7: 12 7: 12 1: 6

5793

5 1: 6 1: 6 7: 12

5794

6 1: 6 1: 6 1: 6

5795

7 7: 12 7: 12 7: 12

5796

8 1: 6 7: 12 1: 6

5110

5797

Setting up quadratic distribution...

5111

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

5112

PhiOnMesh: Number of (b)points on node 0 = 432

5113

PhiOnMesh: nlist on node 0 = 11066

5114

5115

siesta: Eharris(eV) = -2970.533301

5116

5117

5118

siesta: Eharris(eV) = -2970.533301

5119

5798

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

5799

PhiOnMesh: Number of (b)points on node 0 = 216

5800

PhiOnMesh: nlist on node 0 = 5386

5801

5802

siesta: Eharris(eV) = -2970.533301

5803

5804

5805

siesta: Eharris(eV) = -2970.533301

5806

5807

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

5808

Geom step, scf iteration, dmax: 41 1 1.821157

5120

5809

5121

5810

Using DM_out to compute the final energy and forces

5811

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 85

5122

5812

5123

5813

siesta: Atomic forces (eV/Ang):

5124

1 0.000000 -0.000000 0.000000

5125

2 -0.000000 0.000000 0.000000

5126

3 0.000000 -0.000000 -0.000000

5127

4 0.000000 0.000000 -0.000000

5128

5 -0.420637 0.940809 -0.000000

5129

6 -0.000000 -0.564439 0.862245

5130

7 0.420637 -0.376371 -0.862245

5131

8 0.420637 -0.940809 -0.000000

5132

9 -0.000000 0.564439 -0.862245

5133

10 -0.420637 0.376371 0.862245

5814

1 0.000000 0.000000 0.000000

5815

2 0.000000 -0.000000 0.000000

5816

3 0.000001 -0.000000 0.000000

5817

4 -0.000001 0.000000 -0.000000

5818

5 -0.420638 0.940809 -0.000000

5819

6 -0.000000 -0.564438 0.862246

5820

7 0.420637 -0.376370 -0.862246

5821

8 0.420638 -0.940809 0.000000

5822

9 0.000000 0.564438 -0.862246

5823

10 -0.420637 0.376370 0.862246

5134

5824

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

5135

Tot -0.000000 -0.000000 -0.000000

5825

Tot 0.000000 0.000000 0.000000

5136

5826

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

5137

5827

Max 0.940809

5138

5828

Res 0.460881 sqrt( Sum f_i^2 / 3N )

5148

5838

-0.012495 0.649861 -0.003657

5149

5839

-0.008179 -0.003657 0.653053

5150

5840

5151

siesta: Pressure (static): -1030.96602382 kBar

5841

siesta: Pressure (static): -1030.96605453 kBar

5152

5842

5153

5843

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

5154

5844

0.621057 -0.002406 -0.001575

5155

5845

-0.002406 0.625361 -0.000704

5156

5846

-0.001575 -0.000704 0.625976

5157

5847

5158

siesta: Pressure (total): -999.97929952 kBar

5848

siesta: Pressure (total): -999.97933179 kBar

5159

5849

5160

5850

siesta: E_kin PR = 67902.360 K

5161

5851

5188

5878

Folding of H and S is implicitly performed

5189

5879

<dSpData1D:S at geom step 42

5190

5880

<sparsity:sparsity for geom step 42

5191

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

5192

<dData1D:(new from dSpData1D) n=306, refcount: 1>

5881

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

5882

<dData1D:(new from dSpData1D) n=204, refcount: 1>

5193

5883

refcount: 1>

5194

New_DM. Step: 42

5884

new_DM -- step: 42

5195

5885

Initializing Density Matrix...

5196

DM after filling with atomic data:

5197

<dSpData2D:(DM initialized from atoms)

5886

DM filled with atomic data:

5887

<dSpData2D:DM initialized from atoms

5198

5888

<sparsity:sparsity for geom step 42

5199

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

5200

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

5889

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

5890

<dData2D:DM n=204 m=1, refcount: 1>

5201

5891

refcount: 1>

5892

5202

5893

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.94360035

5894

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 91

5203

5895

New grid distribution: 1

5204

1 1: 12 1: 6 1: 6

5205

2 1: 12 1: 6 7: 12

5206

3 1: 12 7: 12 1: 6

5207

4 1: 12 7: 12 7: 12

5896

1 1: 12 1: 6 1: 3

5897

2 1: 12 1: 6 4: 6

5898

3 1: 12 1: 6 7: 9

5899

4 1: 12 1: 6 10: 12

5900

5 1: 12 7: 12 1: 3

5901

6 1: 12 7: 12 4: 6

5902

7 1: 12 7: 12 7: 9

5903

8 1: 12 7: 12 10: 12

5208

5904

5209

5905

InitMesh: MESH = 24 x 24 x 24 = 13824

5210

5906

InitMesh: (bp) = 12 x 12 x 12 = 1728

5211

5907

InitMesh: Mesh cutoff (required, used) = 50.000 64.956 Ry

5212

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

5908

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

5213

5909

New grid distribution: 2

5214

1 1: 12 1: 6 1: 6

5215

2 1: 12 1: 6 7: 12

5216

3 1: 12 7: 12 1: 6

5217

4 1: 12 7: 12 7: 12

5910

1 1: 6 7: 12 7: 12

5911

2 7: 12 1: 6 1: 6

5912

3 7: 12 1: 6 7: 12

5913

4 7: 12 7: 12 1: 6

5914

5 1: 6 1: 6 7: 12

5915

6 1: 6 1: 6 1: 6

5916

7 7: 12 7: 12 7: 12

5917

8 1: 6 7: 12 1: 6

5218

5918

New grid distribution: 3

5219

1 1: 12 1: 6 1: 6

5220

2 1: 12 1: 6 7: 12

5221

3 1: 12 7: 12 1: 6

5222

4 1: 12 7: 12 7: 12

5919

1 1: 6 7: 12 7: 12

5920

2 7: 12 1: 6 1: 6

5921

3 7: 12 1: 6 7: 12

5922

4 7: 12 7: 12 1: 6

5923

5 1: 6 1: 6 7: 12

5924

6 1: 6 1: 6 1: 6

5925

7 7: 12 7: 12 7: 12

5926

8 1: 6 7: 12 1: 6

5223

5927

Setting up quadratic distribution...

5224

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

5225

PhiOnMesh: Number of (b)points on node 0 = 432

5226

PhiOnMesh: nlist on node 0 = 11119

5227

5228

siesta: Eharris(eV) = -2970.622780

5229

5230

5231

siesta: Eharris(eV) = -2970.622780

5232

5928

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

5929

PhiOnMesh: Number of (b)points on node 0 = 216

5930

PhiOnMesh: nlist on node 0 = 5436

5931

5932

siesta: Eharris(eV) = -2970.622779

5933

5934

5935

siesta: Eharris(eV) = -2970.622779

5936

5937

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

5938

Geom step, scf iteration, dmax: 42 1 1.823434

5233

5939

5234

5940

Using DM_out to compute the final energy and forces

5941

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 91

5235

5942

5236

5943

siesta: Atomic forces (eV/Ang):

5237

1 0.000000 -0.000000 0.000000

5944

1 -0.000000 0.000000 0.000000

5238

5945

2 -0.000000 0.000000 0.000000

5239

3 0.000000 -0.000000 -0.000000

5240

4 0.000000 0.000000 -0.000000

5241

5 -0.473087 1.058119 -0.000000

5242

6 -0.000000 -0.634818 0.969759

5243

7 0.473087 -0.423300 -0.969759

5244

8 0.473087 -1.058119 -0.000000

5245

9 -0.000000 0.634818 -0.969759

5246

10 -0.473087 0.423300 0.969759

5247

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

5248

Tot -0.000000 -0.000000 -0.000000

5249

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

5250

Max 1.058119

5251

Res 0.518349 sqrt( Sum f_i^2 / 3N )

5252

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

5253

Max 1.058119 constrained

5946

3 0.000000 0.000001 -0.000000

5947

4 -0.000000 -0.000001 0.000000

5948

5 -0.473087 1.058117 -0.000000

5949

6 -0.000000 -0.634818 0.969757

5950

7 0.473087 -0.423301 -0.969758

5951

8 0.473087 -1.058117 0.000000

5952

9 0.000000 0.634818 -0.969757

5953

10 -0.473087 0.423301 0.969758

5954

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

5955

Tot 0.000000 0.000000 0.000000

5956

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

5957

Max 1.058117

5958

Res 0.518348 sqrt( Sum f_i^2 / 3N )

5959

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

5960

Max 1.058117 constrained

5254

5961

5255

5962

Stress-tensor-Voigt (kbar): 1004.78 1017.35 1019.15 -7.02 -2.06 -4.60

5256

5963

(Free)E + p*V (eV/cell) -2992.6085

5261

5968

-0.014442 0.659396 -0.004227

5262

5969

-0.009454 -0.004227 0.663086

5263

5970

5264

siesta: Pressure (static): -1044.64833288 kBar

5971

siesta: Pressure (static): -1044.64829411 kBar

5265

5972

5266

5973

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

5267

5974

0.627129 -0.004384 -0.002870

5268

5975

-0.004384 0.634974 -0.001283

5269

5976

-0.002870 -0.001283 0.636094

5270

5977

5271

siesta: Pressure (total): -1013.75954647 kBar

5978

siesta: Pressure (total): -1013.75950917 kBar

5272

5979

5273

5980

siesta: E_kin PR = 72563.971 K

5274

5981

5301

6008

Folding of H and S is implicitly performed

5302

6009

<dSpData1D:S at geom step 43

5303

6010

<sparsity:sparsity for geom step 43

5304

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

5305

<dData1D:(new from dSpData1D) n=306, refcount: 1>

6011

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

6012

<dData1D:(new from dSpData1D) n=204, refcount: 1>

5306

6013

refcount: 1>

5307

New_DM. Step: 43

6014

new_DM -- step: 43

5308

6015

Initializing Density Matrix...

5309

DM after filling with atomic data:

5310

<dSpData2D:(DM initialized from atoms)

6016

DM filled with atomic data:

6017

<dSpData2D:DM initialized from atoms

5311

6018

<sparsity:sparsity for geom step 43

5312

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

5313

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

6019

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

6020

<dData2D:DM n=204 m=1, refcount: 1>

5314

6021

refcount: 1>

6022

5315

6023

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.96767783

6024

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 91

5316

6025

New grid distribution: 1

5317

1 1: 12 1: 6 1: 6

5318

2 1: 12 1: 6 7: 12

5319

3 1: 12 7: 12 1: 6

5320

4 1: 12 7: 12 7: 12

6026

1 1: 12 1: 6 1: 3

6027

2 1: 12 1: 6 4: 6

6028

3 1: 12 1: 6 7: 9

6029

4 1: 12 1: 6 10: 12

6030

5 1: 12 7: 12 1: 3

6031

6 1: 12 7: 12 4: 6

6032

7 1: 12 7: 12 7: 9

6033

8 1: 12 7: 12 10: 12

5321

6034

5322

6035

InitMesh: MESH = 24 x 24 x 24 = 13824

5323

6036

InitMesh: (bp) = 12 x 12 x 12 = 1728

5324

6037

InitMesh: Mesh cutoff (required, used) = 50.000 65.030 Ry

5325

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

6038

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

5326

6039

New grid distribution: 2

5327

1 1: 12 1: 6 1: 6

5328

2 1: 12 1: 6 7: 12

5329

3 1: 12 7: 12 1: 6

5330

4 1: 12 7: 12 7: 12

6040

1 1: 6 7: 12 7: 12

6041

2 7: 12 1: 6 1: 6

6042

3 7: 12 1: 6 7: 12

6043

4 7: 12 7: 12 1: 6

6044

5 1: 6 1: 6 7: 12

6045

6 1: 6 1: 6 1: 6

6046

7 7: 12 7: 12 7: 12

6047

8 1: 6 7: 12 1: 6

5331

6048

New grid distribution: 3

5332

1 1: 12 1: 6 1: 6

5333

2 1: 12 1: 6 7: 12

5334

3 1: 12 7: 12 1: 6

5335

4 1: 12 7: 12 7: 12

6049

1 1: 6 7: 12 7: 12

6050

2 7: 12 1: 6 1: 6

6051

3 7: 12 1: 6 7: 12

6052

4 7: 12 7: 12 1: 6

6053

5 1: 6 1: 6 7: 12

6054

6 1: 6 1: 6 1: 6

6055

7 7: 12 7: 12 7: 12

6056

8 1: 6 7: 12 1: 6

5336

6057

Setting up quadratic distribution...

5337

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

5338

PhiOnMesh: Number of (b)points on node 0 = 432

5339

PhiOnMesh: nlist on node 0 = 11205

5340

5341

siesta: Eharris(eV) = -2970.708152

5342

5343

5344

siesta: Eharris(eV) = -2970.708152

5345

6058

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

6059

PhiOnMesh: Number of (b)points on node 0 = 216

6060

PhiOnMesh: nlist on node 0 = 5468

6061

6062

siesta: Eharris(eV) = -2970.708148

6063

6064

6065

siesta: Eharris(eV) = -2970.708148

6066

6067

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

6068

Geom step, scf iteration, dmax: 43 1 1.825817

5346

6069

5347

6070

Using DM_out to compute the final energy and forces

6071

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 91

5348

6072

5349

6073

siesta: Atomic forces (eV/Ang):

5350

1 0.000000 -0.000000 0.000000

5351

2 -0.000000 0.000000 0.000000

5352

3 0.000000 -0.000000 -0.000000

5353

4 0.000000 0.000000 -0.000000

5354

5 -0.556469 1.244613 -0.000000

5355

6 -0.000000 -0.746705 1.140679

5356

7 0.556469 -0.497907 -1.140679

5357

8 0.556469 -1.244613 -0.000000

5358

9 -0.000000 0.746705 -1.140679

5359

10 -0.556469 0.497907 1.140679

5360

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

5361

Tot -0.000000 -0.000000 -0.000000

5362

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

5363

Max 1.244613

6074

1 -0.000000 0.000000 0.000000

6075

2 -0.000000 0.000000 -0.000000

6076

3 -0.000001 -0.000000 0.000000

6077

4 0.000001 0.000000 -0.000000

6078

5 -0.556469 1.244614 -0.000000

6079

6 -0.000001 -0.746706 1.140679

6080

7 0.556469 -0.497908 -1.140680

6081

8 0.556469 -1.244614 0.000000

6082

9 0.000001 0.746706 -1.140679

6083

10 -0.556469 0.497908 1.140680

6084

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

6085

Tot 0.000000 0.000000 0.000000

6086

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

6087

Max 1.244614

5364

6088

Res 0.609708 sqrt( Sum f_i^2 / 3N )

5365

6089

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

5366

Max 1.244613 constrained

6090

Max 1.244614 constrained

5367

6091

5368

6092

Stress-tensor-Voigt (kbar): 1011.94 1023.62 1025.28 -6.52 -1.91 -4.27

5369

6093

(Free)E + p*V (eV/cell) -2992.1260

5374

6098

-0.014084 0.663197 -0.004122

5375

6099

-0.009220 -0.004122 0.666796

5376

6100

5377

siesta: Pressure (static): -1051.03155207 kBar

6101

siesta: Pressure (static): -1051.03145555 kBar

5378

6102

5379

6103

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

5380

6104

0.631598 -0.004072 -0.002666

5381

6105

-0.004072 0.638884 -0.001192

5382

6106

-0.002666 -0.001192 0.639925

5383

6107

5384

siesta: Pressure (total): -1020.28068593 kBar

6108

siesta: Pressure (total): -1020.28059059 kBar

5385

6109

5386

6110

siesta: E_kin PR = 77410.619 K

5387

6111

5414

6138

Folding of H and S is implicitly performed

5415

6139

<dSpData1D:S at geom step 44

5416

6140

<sparsity:sparsity for geom step 44

5417

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

5418

<dData1D:(new from dSpData1D) n=306, refcount: 1>

6141

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

6142

<dData1D:(new from dSpData1D) n=204, refcount: 1>

5419

6143

refcount: 1>

5420

New_DM. Step: 44

6144

new_DM -- step: 44

5421

6145

Initializing Density Matrix...

5422

DM after filling with atomic data:

5423

<dSpData2D:(DM initialized from atoms)

6146

DM filled with atomic data:

6147

<dSpData2D:DM initialized from atoms

5424

6148

<sparsity:sparsity for geom step 44

5425

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

5426

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

6149

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

6150

<dData2D:DM n=204 m=1, refcount: 1>

5427

6151

refcount: 1>

6152

5428

6153

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 48.99303621

6154

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 91

5429

6155

New grid distribution: 1

5430

1 1: 12 1: 6 1: 6

5431

2 1: 12 1: 6 7: 12

5432

3 1: 12 7: 12 1: 6

5433

4 1: 12 7: 12 7: 12

6156

1 1: 12 1: 6 1: 3

6157

2 1: 12 1: 6 4: 6

6158

3 1: 12 1: 6 7: 9

6159

4 1: 12 1: 6 10: 12

6160

5 1: 12 7: 12 1: 3

6161

6 1: 12 7: 12 4: 6

6162

7 1: 12 7: 12 7: 9

6163

8 1: 12 7: 12 10: 12

5434

6164

5435

6165

InitMesh: MESH = 24 x 24 x 24 = 13824

5436

6166

InitMesh: (bp) = 12 x 12 x 12 = 1728

5437

6167

InitMesh: Mesh cutoff (required, used) = 50.000 65.106 Ry

5438

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

6168

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

5439

6169

New grid distribution: 2

5440

1 1: 12 1: 6 1: 6

5441

2 1: 12 1: 6 7: 12

5442

3 1: 12 7: 12 1: 6

5443

4 1: 12 7: 12 7: 12

6170

1 1: 6 7: 12 7: 12

6171

2 7: 12 1: 6 1: 6

6172

3 7: 12 1: 6 7: 12

6173

4 7: 12 7: 12 1: 6

6174

5 1: 6 1: 6 7: 12

6175

6 1: 6 1: 6 1: 6

6176

7 7: 12 7: 12 7: 12

6177

8 1: 6 7: 12 1: 6

5444

6178

New grid distribution: 3

5445

1 1: 12 1: 6 1: 6

5446

2 1: 12 1: 6 7: 12

5447

3 1: 12 7: 12 1: 6

5448

4 1: 12 7: 12 7: 12

6179

1 1: 6 7: 12 7: 12

6180

2 7: 12 1: 6 1: 6

6181

3 7: 12 1: 6 7: 12

6182

4 7: 12 7: 12 1: 6

6183

5 1: 6 1: 6 7: 12

6184

6 1: 6 1: 6 1: 6

6185

7 7: 12 7: 12 7: 12

6186

8 1: 6 7: 12 1: 6

5449

6187

Setting up quadratic distribution...

5450

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

5451

PhiOnMesh: Number of (b)points on node 0 = 432

5452

PhiOnMesh: nlist on node 0 = 11300

5453

5454

siesta: Eharris(eV) = -2970.789167

5455

5456

5457

siesta: Eharris(eV) = -2970.789167

5458

6188

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

6189

PhiOnMesh: Number of (b)points on node 0 = 216

6190

PhiOnMesh: nlist on node 0 = 5518

6191

6192

siesta: Eharris(eV) = -2970.789168

6193

6194

6195

siesta: Eharris(eV) = -2970.789168

6196

6197

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

6198

Geom step, scf iteration, dmax: 44 1 1.828259

5459

6199

5460

6200

Using DM_out to compute the final energy and forces

6201

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 91

5461

6202

5462

6203

siesta: Atomic forces (eV/Ang):

5463

1 0.000000 -0.000000 0.000000

6204

1 -0.000000 0.000000 -0.000000

5464

6205

2 -0.000000 0.000000 0.000000

5465

3 0.000000 -0.000000 -0.000000

5466

4 0.000000 0.000000 0.000000

5467

5 -0.619094 1.384682 -0.000000

5468

6 -0.000000 -0.830740 1.269052

5469

7 0.619094 -0.553942 -1.269052

5470

8 0.619094 -1.384682 -0.000000

5471

9 -0.000000 0.830740 -1.269052

5472

10 -0.619094 0.553942 1.269052

6206

3 -0.000001 -0.000000 0.000000

6207

4 0.000001 0.000000 -0.000000

6208

5 -0.619095 1.384682 -0.000000

6209

6 0.000001 -0.830740 1.269051

6210

7 0.619094 -0.553941 -1.269053

6211

8 0.619095 -1.384682 0.000000

6212

9 -0.000001 0.830740 -1.269051

6213

10 -0.619094 0.553941 1.269053

5473

6214

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

5474

Tot -0.000000 -0.000000 -0.000000

6215

Tot 0.000000 0.000000 0.000000

5475

6216

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

5476

6217

Max 1.384682

5477

6218

Res 0.678325 sqrt( Sum f_i^2 / 3N )

5483

6224

Target enthalpy (eV/cell) -2934.6946

5484

6225

5485

6226

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

5486

0.644757 -0.015413 -0.010089

6227

0.644756 -0.015413 -0.010089

5487

6228

-0.015413 0.672338 -0.004511

5488

6229

-0.010089 -0.004511 0.676276

5489

6230

5490

siesta: Pressure (static): -1064.58877928 kBar

6231

siesta: Pressure (static): -1064.58873805 kBar

5491

6232

5492

6233

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

5493

6234

0.638405 -0.005468 -0.003580

5494

6235

-0.005468 0.648191 -0.001600

5495

6236

-0.003580 -0.001600 0.649588

5496

6237

5497

siesta: Pressure (total): -1034.04761951 kBar

6238

siesta: Pressure (total): -1034.04757936 kBar

5498

6239

5499

siesta: E_kin PR = 82442.569 K

6240

siesta: E_kin PR = 82442.568 K

5500

6241

5501

6242

siesta: Temp_ion = 1983.493 K

5502

6243

5527

6268

Folding of H and S is implicitly performed

5528

6269

<dSpData1D:S at geom step 45

5529

6270

<sparsity:sparsity for geom step 45

5530

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

5531

<dData1D:(new from dSpData1D) n=306, refcount: 1>

6271

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

6272

<dData1D:(new from dSpData1D) n=204, refcount: 1>

5532

6273

refcount: 1>

5533

New_DM. Step: 45

6274

new_DM -- step: 45

5534

6275

Initializing Density Matrix...

5535

DM after filling with atomic data:

5536

<dSpData2D:(DM initialized from atoms)

6276

DM filled with atomic data:

6277

<dSpData2D:DM initialized from atoms

5537

6278

<sparsity:sparsity for geom step 45

5538

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

5539

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

6279

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

6280

<dData2D:DM n=204 m=1, refcount: 1>

5540

6281

refcount: 1>

6282

5541

6283

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 49.01973671

6284

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 91

5542

6285

New grid distribution: 1

5543

1 1: 12 1: 6 1: 6

5544

2 1: 12 1: 6 7: 12

5545

3 1: 12 7: 12 1: 6

5546

4 1: 12 7: 12 7: 12

6286

1 1: 12 1: 6 1: 3

6287

2 1: 12 1: 6 4: 6

6288

3 1: 12 1: 6 7: 9

6289

4 1: 12 1: 6 10: 12

6290

5 1: 12 7: 12 1: 3

6291

6 1: 12 7: 12 4: 6

6292

7 1: 12 7: 12 7: 9

6293

8 1: 12 7: 12 10: 12

5547

6294

5548

6295

InitMesh: MESH = 24 x 24 x 24 = 13824

5549

6296

InitMesh: (bp) = 12 x 12 x 12 = 1728

5550

6297

InitMesh: Mesh cutoff (required, used) = 50.000 65.184 Ry

5551

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

6298

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

5552

6299

New grid distribution: 2

5553

1 1: 12 1: 6 1: 6

5554

2 1: 12 1: 6 7: 12

5555

3 1: 12 7: 12 1: 6

5556

4 1: 12 7: 12 7: 12

6300

1 1: 6 7: 12 7: 12

6301

2 7: 12 1: 6 1: 6

6302

3 7: 12 1: 6 7: 12

6303

4 7: 12 7: 12 1: 6

6304

5 1: 6 1: 6 7: 12

6305

6 1: 6 1: 6 1: 6

6306

7 7: 12 7: 12 7: 12

6307

8 1: 6 7: 12 1: 6

5557

6308

New grid distribution: 3

5558

1 1: 12 1: 6 1: 6

5559

2 1: 12 1: 6 7: 12

5560

3 1: 12 7: 12 1: 6

5561

4 1: 12 7: 12 7: 12

6309

1 1: 6 7: 12 7: 12

6310

2 7: 12 1: 6 1: 6

6311

3 7: 12 1: 6 7: 12

6312

4 7: 12 7: 12 1: 6

6313

5 1: 6 1: 6 7: 12

6314

6 1: 6 1: 6 1: 6

6315

7 7: 12 7: 12 7: 12

6316

8 1: 6 7: 12 1: 6

5562

6317

Setting up quadratic distribution...

5563

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

5564

PhiOnMesh: Number of (b)points on node 0 = 432

5565

PhiOnMesh: nlist on node 0 = 11420

5566

5567

siesta: Eharris(eV) = -2970.867119

5568

5569

5570

siesta: Eharris(eV) = -2970.867119

5571

6318

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

6319

PhiOnMesh: Number of (b)points on node 0 = 216

6320

PhiOnMesh: nlist on node 0 = 5572

6321

6322

siesta: Eharris(eV) = -2970.867119

6323

6324

6325

siesta: Eharris(eV) = -2970.867119

6326

6327

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

6328

Geom step, scf iteration, dmax: 45 1 1.830712

5572

6329

5573

6330

Using DM_out to compute the final energy and forces

6331

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 91

5574

6332

5575

6333

siesta: Atomic forces (eV/Ang):

5576

1 0.000000 0.000000 0.000000

5577

2 -0.000000 0.000000 0.000000

5578

3 0.000000 -0.000000 -0.000000

6334

1 0.000000 -0.000000 -0.000000

6335

2 0.000000 -0.000000 0.000000

6336

3 -0.000000 -0.000000 0.000000

5579

6337

4 0.000000 0.000000 -0.000000

5580

5 -0.671184 1.501189 -0.000000

5581

6 -0.000000 -0.900638 1.375829

5582

7 0.671184 -0.600551 -1.375829

5583

8 0.671184 -1.501189 -0.000000

5584

9 -0.000000 0.900638 -1.375829

5585

10 -0.671184 0.600551 1.375829

5586

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

5587

Tot -0.000000 -0.000000 -0.000000

5588

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

5589

Max 1.501189

5590

Res 0.735399 sqrt( Sum f_i^2 / 3N )

5591

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

5592

Max 1.501189 constrained

6338

5 -0.671184 1.501188 -0.000001

6339

6 0.000000 -0.900639 1.375829

6340

7 0.671184 -0.600550 -1.375829

6341

8 0.671184 -1.501188 0.000001

6342

9 -0.000000 0.900639 -1.375829

6343

10 -0.671184 0.600550 1.375829

6344

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

6345

Tot 0.000000 0.000000 -0.000000

6346

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

6347

Max 1.501188

6348

Res 0.735398 sqrt( Sum f_i^2 / 3N )

6349

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

6350

Max 1.501188 constrained

5593

6351

5594

6352

Stress-tensor-Voigt (kbar): 1031.18 1045.45 1047.49 -7.98 -2.33 -5.22

5595

6353

(Free)E + p*V (eV/cell) -2991.4655

5600

6358

-0.014829 0.676431 -0.004340

5601

6359

-0.009707 -0.004340 0.680220

5602

6360

5603

siesta: Pressure (static): -1071.62483918 kBar

6361

siesta: Pressure (static): -1071.62484894 kBar

5604

6362

5605

6363

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

5606

6364

0.643602 -0.004979 -0.003259

5607

6365

-0.004979 0.652512 -0.001457

5608

6366

-0.003259 -0.001457 0.653784

5609

6367

5610

siesta: Pressure (total): -1041.37178738 kBar

6368

siesta: Pressure (total): -1041.37179837 kBar

5611

6369

5612

siesta: E_kin PR = 87662.769 K

6370

siesta: E_kin PR = 87662.768 K

5613

6371

5614

6372

siesta: Temp_ion = 1945.433 K

5615

6373

5622

6380

0.50000000 0.50000000 0.50000000 1 2 Mg

5623

6381

0.25000000 0.25000000 0.25000000 2 3 C

5624

6382

-0.25000000 -0.25000000 -0.25000000 2 4 C

5625

0.57974821 -0.07974821 0.25000000 3 5 O

6383

0.57974820 -0.07974820 0.25000000 3 5 O

5626

6384

0.25000000 0.57974821 -0.07974821 3 6 O

5627

-0.07974821 0.25000000 0.57974821 3 7 O

5628

-0.57974821 0.07974821 -0.25000000 3 8 O

6385

-0.07974820 0.25000000 0.57974820 3 7 O

6386

-0.57974820 0.07974820 -0.25000000 3 8 O

5629

6387

-0.25000000 -0.57974821 0.07974821 3 9 O

5630

0.07974821 -0.25000000 -0.57974821 3 10 O

6388

0.07974820 -0.25000000 -0.57974820 3 10 O

5631

6389

5632

6390

outcell: Unit cell vectors (Ang):

5633

6391

5.530139 0.109015 0.071363

5640

6398

Folding of H and S is implicitly performed

5641

6399

<dSpData1D:S at geom step 46

5642

6400

<sparsity:sparsity for geom step 46

5643

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

5644

<dData1D:(new from dSpData1D) n=306, refcount: 1>

6401

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

6402

<dData1D:(new from dSpData1D) n=204, refcount: 1>

5645

6403

refcount: 1>

5646

New_DM. Step: 46

6404

new_DM -- step: 46

5647

6405

Initializing Density Matrix...

5648

DM after filling with atomic data:

5649

<dSpData2D:(DM initialized from atoms)

6406

DM filled with atomic data:

6407

<dSpData2D:DM initialized from atoms

5650

6408

<sparsity:sparsity for geom step 46

5651

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

5652

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

6409

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

6410

<dData2D:DM n=204 m=1, refcount: 1>

5653

6411

refcount: 1>

6412

5654

6413

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 49.04783669

6414

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 91

5655

6415

New grid distribution: 1

5656

1 1: 12 1: 6 1: 6

5657

2 1: 12 1: 6 7: 12

5658

3 1: 12 7: 12 1: 6

5659

4 1: 12 7: 12 7: 12

6416

1 1: 12 1: 6 1: 3

6417

2 1: 12 1: 6 4: 6

6418

3 1: 12 1: 6 7: 9

6419

4 1: 12 1: 6 10: 12

6420

5 1: 12 7: 12 1: 3

6421

6 1: 12 7: 12 4: 6

6422

7 1: 12 7: 12 7: 9

6423

8 1: 12 7: 12 10: 12

5660

6424

5661

6425

InitMesh: MESH = 24 x 24 x 24 = 13824

5662

6426

InitMesh: (bp) = 12 x 12 x 12 = 1728

5663

6427

InitMesh: Mesh cutoff (required, used) = 50.000 65.264 Ry

5664

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

6428

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

5665

6429

New grid distribution: 2

5666

1 1: 12 1: 6 1: 6

5667

2 1: 12 1: 6 7: 12

5668

3 1: 12 7: 12 1: 6

5669

4 1: 12 7: 12 7: 12

6430

1 1: 6 7: 12 7: 12

6431

2 7: 12 1: 6 1: 6

6432

3 7: 12 1: 6 7: 12

6433

4 7: 12 7: 12 1: 6

6434

5 1: 6 1: 6 7: 12

6435

6 1: 6 1: 6 1: 6

6436

7 7: 12 7: 12 7: 12

6437

8 1: 6 7: 12 1: 6

5670

6438

New grid distribution: 3

5671

1 1: 12 1: 6 1: 6

5672

2 1: 12 1: 6 7: 12

5673

3 1: 12 7: 12 1: 6

5674

4 1: 12 7: 12 7: 12

6439

1 1: 6 7: 12 7: 12

6440

2 7: 12 1: 6 1: 6

6441

3 7: 12 1: 6 7: 12

6442

4 7: 12 7: 12 1: 6

6443

5 1: 6 1: 6 7: 12

6444

6 1: 6 1: 6 1: 6

6445

7 7: 12 7: 12 7: 12

6446

8 1: 6 7: 12 1: 6

5675

6447

Setting up quadratic distribution...

5676

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

5677

PhiOnMesh: Number of (b)points on node 0 = 432

5678

PhiOnMesh: nlist on node 0 = 11536

5679

5680

siesta: Eharris(eV) = -2970.941360

5681

5682

5683

siesta: Eharris(eV) = -2970.941360

5684

6448

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

6449

PhiOnMesh: Number of (b)points on node 0 = 216

6450

PhiOnMesh: nlist on node 0 = 5610

6451

6452

siesta: Eharris(eV) = -2970.941359

6453

6454

6455

siesta: Eharris(eV) = -2970.941359

6456

6457

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

6458

Geom step, scf iteration, dmax: 46 1 1.833231

5685

6459

5686

6460

Using DM_out to compute the final energy and forces

6461

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 91

5687

6462

5688

6463

siesta: Atomic forces (eV/Ang):

5689

1 0.000000 0.000000 0.000000

6464

1 -0.000000 -0.000000 0.000000

5690

6465

2 -0.000000 0.000000 0.000000

5691

3 0.000000 -0.000000 -0.000000

5692

4 0.000000 0.000000 -0.000000

5693

5 -0.722108 1.615086 -0.000000

5694

6 -0.000000 -0.968971 1.480215

5695

7 0.722108 -0.646115 -1.480215

6466

3 0.000000 0.000000 -0.000000

6467

4 -0.000000 -0.000000 0.000000

6468

5 -0.722108 1.615086 0.000000

6469

6 0.000000 -0.968971 1.480216

6470

7 0.722107 -0.646114 -1.480215

5696

6471

8 0.722108 -1.615086 -0.000000

5697

9 -0.000000 0.968971 -1.480215

5698

10 -0.722108 0.646115 1.480215

6472

9 -0.000000 0.968971 -1.480216

6473

10 -0.722107 0.646114 1.480215

5699

6474

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

5700

Tot -0.000000 -0.000000 -0.000000

6475

Tot 0.000000 0.000000 0.000000

5701

6476

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

5702

6477

Max 1.615086

5703

6478

Res 0.791194 sqrt( Sum f_i^2 / 3N )

5713

6488

-0.015016 0.682732 -0.004395

5714

6489

-0.009830 -0.004395 0.686568

5715

6490

5716

siesta: Pressure (static): -1081.56653815 kBar

6491

siesta: Pressure (static): -1081.56649914 kBar

5717

6492

5718

6493

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

5719

6494

0.649641 -0.005278 -0.003455

5720

6495

-0.005278 0.659087 -0.001545

5721

6496

-0.003455 -0.001545 0.660436

5722

6497

5723

siesta: Pressure (total): -1051.66074538 kBar

6498

siesta: Pressure (total): -1051.66070758 kBar

5724

6499

5725

siesta: E_kin PR = 93061.212 K

6500

siesta: E_kin PR = 93061.211 K

5726

6501

5727

6502

siesta: Temp_ion = 1903.981 K

5728

6503

5753

6528

Folding of H and S is implicitly performed

5754

6529

<dSpData1D:S at geom step 47

5755

6530

<sparsity:sparsity for geom step 47

5756

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

5757

<dData1D:(new from dSpData1D) n=306, refcount: 1>

6531

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

6532

<dData1D:(new from dSpData1D) n=204, refcount: 1>

5758

6533

refcount: 1>

5759

New_DM. Step: 47

6534

new_DM -- step: 47

5760

6535

Initializing Density Matrix...

5761

DM after filling with atomic data:

5762

<dSpData2D:(DM initialized from atoms)

6536

DM filled with atomic data:

6537

<dSpData2D:DM initialized from atoms

5763

6538

<sparsity:sparsity for geom step 47

5764

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

5765

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

6539

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

6540

<dData2D:DM n=204 m=1, refcount: 1>

5766

6541

refcount: 1>

6542

5767

6543

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 49.07739911

6544

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 91

5768

6545

New grid distribution: 1

5769

1 1: 12 1: 6 1: 6

5770

2 1: 12 1: 6 7: 12

5771

3 1: 12 7: 12 1: 6

5772

4 1: 12 7: 12 7: 12

6546

1 1: 12 1: 6 1: 3

6547

2 1: 12 1: 6 4: 6

6548

3 1: 12 1: 6 7: 9

6549

4 1: 12 1: 6 10: 12

6550

5 1: 12 7: 12 1: 3

6551

6 1: 12 7: 12 4: 6

6552

7 1: 12 7: 12 7: 9

6553

8 1: 12 7: 12 10: 12

5773

6554

5774

6555

InitMesh: MESH = 24 x 24 x 24 = 13824

5775

6556

InitMesh: (bp) = 12 x 12 x 12 = 1728

5776

6557

InitMesh: Mesh cutoff (required, used) = 50.000 65.347 Ry

5777

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

6558

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

5778

6559

New grid distribution: 2

5779

1 1: 12 1: 6 1: 6

5780

2 1: 12 1: 6 7: 12

5781

3 1: 12 7: 12 1: 6

5782

4 1: 12 7: 12 7: 12

6560

1 1: 6 7: 12 7: 12

6561

2 7: 12 1: 6 1: 6

6562

3 7: 12 1: 6 7: 12

6563

4 7: 12 7: 12 1: 6

6564

5 1: 6 1: 6 7: 12

6565

6 1: 6 1: 6 1: 6

6566

7 7: 12 7: 12 7: 12

6567

8 1: 6 7: 12 1: 6

5783

6568

New grid distribution: 3

5784

1 1: 12 1: 6 1: 6

5785

2 1: 12 1: 6 7: 12

5786

3 1: 12 7: 12 1: 6

5787

4 1: 12 7: 12 7: 12

6569

1 1: 6 7: 12 7: 12

6570

2 7: 12 1: 6 1: 6

6571

3 7: 12 1: 6 7: 12

6572

4 7: 12 7: 12 1: 6

6573

5 1: 6 1: 6 7: 12

6574

6 1: 6 1: 6 1: 6

6575

7 7: 12 7: 12 7: 12

6576

8 1: 6 7: 12 1: 6

5788

6577

Setting up quadratic distribution...

5789

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

5790

PhiOnMesh: Number of (b)points on node 0 = 432

5791

PhiOnMesh: nlist on node 0 = 11662

5792

5793

siesta: Eharris(eV) = -2971.011535

5794

5795

5796

siesta: Eharris(eV) = -2971.011535

5797

6578

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

6579

PhiOnMesh: Number of (b)points on node 0 = 216

6580

PhiOnMesh: nlist on node 0 = 5661

6581

6582

siesta: Eharris(eV) = -2971.011535

6583

6584

6585

siesta: Eharris(eV) = -2971.011535

6586

6587

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

6588

Geom step, scf iteration, dmax: 47 1 1.835886

5798

6589

5799

6590

Using DM_out to compute the final energy and forces

6591

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 91

5800

6592

5801

6593

siesta: Atomic forces (eV/Ang):

5802

1 0.000000 0.000000 -0.000000

6594

1 -0.000000 0.000000 -0.000000

5803

6595

2 -0.000000 0.000000 0.000000

5804

3 0.000000 -0.000000 -0.000000

5805

4 0.000000 0.000000 -0.000000

5806

5 -0.788851 1.764366 -0.000000

5807

6 -0.000000 -1.058532 1.617030

5808

7 0.788851 -0.705835 -1.617030

5809

8 0.788851 -1.764366 -0.000000

5810

9 -0.000000 1.058532 -1.617030

5811

10 -0.788851 0.705835 1.617030

5812

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

5813

Tot -0.000000 -0.000000 -0.000000

5814

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

5815

Max 1.764366

6596

3 0.000000 0.000000 0.000001

6597

4 -0.000000 -0.000000 -0.000001

6598

5 -0.788852 1.764367 -0.000001

6599

6 0.000000 -1.058532 1.617029

6600

7 0.788851 -0.705834 -1.617030

6601

8 0.788852 -1.764367 0.000001

6602

9 -0.000000 1.058532 -1.617029

6603

10 -0.788851 0.705834 1.617030

6604

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

6605

Tot 0.000000 -0.000000 0.000000

6606

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

6607

Max 1.764367

5816

6608

Res 0.864323 sqrt( Sum f_i^2 / 3N )

5817

6609

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

5818

Max 1.764366 constrained

6610

Max 1.764367 constrained

5819

6611

5820

6612

Stress-tensor-Voigt (kbar): 1047.15 1065.58 1068.21 -10.29 -3.01 -6.74

5821

6613

(Free)E + p*V (eV/cell) -2990.5586

5826

6618

-0.016033 0.688403 -0.004693

5827

6619

-0.010495 -0.004693 0.692500

5828

6620

5829

siesta: Pressure (static): -1089.82005652 kBar

6621

siesta: Pressure (static): -1089.82001093 kBar

5830

6622

5831

6623

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

5832

6624

0.653575 -0.006425 -0.004206

5833

6625

-0.006425 0.665074 -0.001881

5834

6626

-0.004206 -0.001881 0.666716

5835

6627

5836

siesta: Pressure (total): -1060.31347765 kBar

5837

5838

siesta: E_kin PR = 98646.328 K

5839

5840

siesta: Temp_ion = 1858.661 K

6628

siesta: Pressure (total): -1060.31343317 kBar

6629

6630

siesta: E_kin PR = 98646.327 K

6631

6632

siesta: Temp_ion = 1858.660 K

5841

6633

5842

6634

====================================

5843

6635

Begin MD step = 48

5866

6658

Folding of H and S is implicitly performed

5867

6659

<dSpData1D:S at geom step 48

5868

6660

<sparsity:sparsity for geom step 48

5869

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

5870

<dData1D:(new from dSpData1D) n=306, refcount: 1>

6661

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

6662

<dData1D:(new from dSpData1D) n=204, refcount: 1>

5871

6663

refcount: 1>

5872

New_DM. Step: 48

6664

new_DM -- step: 48

5873

6665

Initializing Density Matrix...

5874

DM after filling with atomic data:

5875

<dSpData2D:(DM initialized from atoms)

6666

DM filled with atomic data:

6667

<dSpData2D:DM initialized from atoms

5876

6668

<sparsity:sparsity for geom step 48

5877

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

5878

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

6669

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

6670

<dData2D:DM n=204 m=1, refcount: 1>

5879

6671

refcount: 1>

6672

5880

6673

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 49.10849019

6674

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 91

5881

6675

New grid distribution: 1

5882

1 1: 12 1: 6 1: 6

5883

2 1: 12 1: 6 7: 12

5884

3 1: 12 7: 12 1: 6

5885

4 1: 12 7: 12 7: 12

6676

1 1: 12 1: 6 1: 3

6677

2 1: 12 1: 6 4: 6

6678

3 1: 12 1: 6 7: 9

6679

4 1: 12 1: 6 10: 12

6680

5 1: 12 7: 12 1: 3

6681

6 1: 12 7: 12 4: 6

6682

7 1: 12 7: 12 7: 9

6683

8 1: 12 7: 12 10: 12

5886

6684

5887

6685

InitMesh: MESH = 24 x 24 x 24 = 13824

5888

6686

InitMesh: (bp) = 12 x 12 x 12 = 1728

5889

6687

InitMesh: Mesh cutoff (required, used) = 50.000 65.431 Ry

5890

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

6688

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

5891

6689

New grid distribution: 2

5892

1 1: 12 1: 6 1: 6

5893

2 1: 12 1: 6 7: 12

5894

3 1: 12 7: 12 1: 6

5895

4 1: 12 7: 12 7: 12

6690

1 1: 6 7: 12 7: 12

6691

2 7: 12 1: 6 1: 6

6692

3 7: 12 1: 6 7: 12

6693

4 7: 12 7: 12 1: 6

6694

5 1: 6 1: 6 7: 12

6695

6 1: 6 1: 6 1: 6

6696

7 7: 12 7: 12 7: 12

6697

8 1: 6 7: 12 1: 6

5896

6698

New grid distribution: 3

5897

1 1: 12 1: 6 1: 6

5898

2 1: 12 1: 6 7: 12

5899

3 1: 12 7: 12 1: 6

5900

4 1: 12 7: 12 7: 12

6699

1 1: 6 7: 12 7: 12

6700

2 7: 12 1: 6 1: 6

6701

3 7: 12 1: 6 7: 12

6702

4 7: 12 7: 12 1: 6

6703

5 1: 6 1: 6 7: 12

6704

6 1: 6 1: 6 1: 6

6705

7 7: 12 7: 12 7: 12

6706

8 1: 6 7: 12 1: 6

5901

6707

Setting up quadratic distribution...

5902

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

5903

PhiOnMesh: Number of (b)points on node 0 = 432

5904

PhiOnMesh: nlist on node 0 = 11736

5905

5906

siesta: Eharris(eV) = -2971.072742

5907

5908

5909

siesta: Eharris(eV) = -2971.072742

5910

6708

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

6709

PhiOnMesh: Number of (b)points on node 0 = 216

6710

PhiOnMesh: nlist on node 0 = 5708

6711

6712

siesta: Eharris(eV) = -2971.072741

6713

6714

6715

siesta: Eharris(eV) = -2971.072741

6716

6717

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

6718

Geom step, scf iteration, dmax: 48 1 1.838629

5911

6719

5912

6720

Using DM_out to compute the final energy and forces

6721

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 91

5913

6722

5914

6723

siesta: Atomic forces (eV/Ang):

5915

1 0.000000 0.000000 -0.000000

5916

2 -0.000000 0.000000 -0.000000

5917

3 0.000000 0.000000 -0.000000

5918

4 0.000000 0.000000 -0.000000

5919

5 -0.892698 1.996632 -0.000000

5920

6 -0.000000 -1.197879 1.829900

5921

7 0.892698 -0.798753 -1.829900

5922

8 0.892698 -1.996632 -0.000000

5923

9 -0.000000 1.197879 -1.829900

5924

10 -0.892698 0.798753 1.829900

5925

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

5926

Tot -0.000000 -0.000000 -0.000000

5927

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

5928

Max 1.996632

6724

1 -0.000000 0.000000 -0.000000

6725

2 -0.000000 0.000000 0.000000

6726

3 -0.000000 0.000000 -0.000000

6727

4 0.000000 -0.000000 0.000000

6728

5 -0.892697 1.996631 -0.000000

6729

6 -0.000000 -1.197880 1.829900

6730

7 0.892698 -0.798752 -1.829900

6731

8 0.892697 -1.996631 0.000000

6732

9 0.000000 1.197880 -1.829900

6733

10 -0.892698 0.798752 1.829900

6734

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

6735

Tot 0.000000 -0.000000 0.000000

6736

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

6737

Max 1.996631

5929

6738

Res 0.978105 sqrt( Sum f_i^2 / 3N )

5930

6739

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

5931

Max 1.996632 constrained

6740

Max 1.996631 constrained

5932

6741

5933

6742

Stress-tensor-Voigt (kbar): 1053.13 1065.09 1066.80 -6.68 -1.96 -4.38

5934

6743

(Free)E + p*V (eV/cell) -2989.6491

5939

6748

-0.013630 0.687735 -0.003989

5940

6749

-0.008922 -0.003989 0.691217

5941

6750

5942

siesta: Pressure (static): -1090.71815084 kBar

6751

siesta: Pressure (static): -1090.71815283 kBar

5943

6752

5944

6753

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

5945

6754

0.657304 -0.004172 -0.002731

5946

6755

-0.004172 0.664770 -0.001221

5947

6756

-0.002731 -0.001221 0.665836

5948

6757

5949

siesta: Pressure (total): -1061.67175797 kBar

6758

siesta: Pressure (total): -1061.67176101 kBar

5950

6759

5951

siesta: E_kin PR = 104389.379 K

6760

siesta: E_kin PR = 104389.377 K

5952

6761

5953

6762

siesta: Temp_ion = 1807.545 K

5954

6763

5979

6788

Folding of H and S is implicitly performed

5980

6789

<dSpData1D:S at geom step 49

5981

6790

<sparsity:sparsity for geom step 49

5982

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

5983

<dData1D:(new from dSpData1D) n=306, refcount: 1>

6791

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

6792

<dData1D:(new from dSpData1D) n=204, refcount: 1>

5984

6793

refcount: 1>

5985

New_DM. Step: 49

6794

new_DM -- step: 49

5986

6795

Initializing Density Matrix...

5987

DM after filling with atomic data:

5988

<dSpData2D:(DM initialized from atoms)

6796

DM filled with atomic data:

6797

<dSpData2D:DM initialized from atoms

5989

6798

<sparsity:sparsity for geom step 49

5990

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

5991

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

6799

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

6800

<dData2D:DM n=204 m=1, refcount: 1>

5992

6801

refcount: 1>

5993

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 49.14116907

6802

6803

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 49.14116906

6804

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 91

5994

6805

New grid distribution: 1

5995

1 1: 12 1: 6 1: 6

5996

2 1: 12 1: 6 7: 12

5997

3 1: 12 7: 12 1: 6

5998

4 1: 12 7: 12 7: 12

6806

1 1: 12 1: 6 1: 3

6807

2 1: 12 1: 6 4: 6

6808

3 1: 12 1: 6 7: 9

6809

4 1: 12 1: 6 10: 12

6810

5 1: 12 7: 12 1: 3

6811

6 1: 12 7: 12 4: 6

6812

7 1: 12 7: 12 7: 9

6813

8 1: 12 7: 12 10: 12

5999

6814

6000

6815

InitMesh: MESH = 24 x 24 x 24 = 13824

6001

6816

InitMesh: (bp) = 12 x 12 x 12 = 1728

6002

6817

InitMesh: Mesh cutoff (required, used) = 50.000 65.517 Ry

6003

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

6818

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

6004

6819

New grid distribution: 2

6005

1 1: 12 1: 6 1: 6

6006

2 1: 12 1: 6 7: 12

6007

3 1: 12 7: 12 1: 6

6008

4 1: 12 7: 12 7: 12

6820

1 1: 6 7: 12 7: 12

6821

2 7: 12 1: 6 1: 6

6822

3 7: 12 1: 6 7: 12

6823

4 7: 12 7: 12 1: 6

6824

5 1: 6 1: 6 7: 12

6825

6 1: 6 1: 6 1: 6

6826

7 7: 12 7: 12 7: 12

6827

8 1: 6 7: 12 1: 6

6009

6828

New grid distribution: 3

6010

1 1: 12 1: 6 1: 6

6011

2 1: 12 1: 6 7: 12

6012

3 1: 12 7: 12 1: 6

6013

4 1: 12 7: 12 7: 12

6829

1 1: 6 7: 12 7: 12

6830

2 7: 12 1: 6 1: 6

6831

3 7: 12 1: 6 7: 12

6832

4 7: 12 7: 12 1: 6

6833

5 1: 6 1: 6 7: 12

6834

6 1: 6 1: 6 1: 6

6835

7 7: 12 7: 12 7: 12

6836

8 1: 6 7: 12 1: 6

6014

6837

Setting up quadratic distribution...

6015

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

6016

PhiOnMesh: Number of (b)points on node 0 = 432

6017

PhiOnMesh: nlist on node 0 = 11797

6018

6019

siesta: Eharris(eV) = -2971.126261

6020

6021

6022

siesta: Eharris(eV) = -2971.126261

6023

6838

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

6839

PhiOnMesh: Number of (b)points on node 0 = 216

6840

PhiOnMesh: nlist on node 0 = 5727

6841

6842

siesta: Eharris(eV) = -2971.126261

6843

6844

6845

siesta: Eharris(eV) = -2971.126261

6846

6847

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

6848

Geom step, scf iteration, dmax: 49 1 1.841396

6024

6849

6025

6850

Using DM_out to compute the final energy and forces

6851

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 91

6026

6852

6027

6853

siesta: Atomic forces (eV/Ang):

6028

6854

1 0.000000 0.000000 -0.000000

6029

2 -0.000000 0.000000 -0.000000

6030

3 0.000000 0.000000 -0.000000

6031

4 0.000000 0.000000 -0.000000

6032

5 -0.959685 2.146457 -0.000000

6033

6 -0.000000 -1.287767 1.967213

6034

7 0.959685 -0.858690 -1.967213

6035

8 0.959685 -2.146457 -0.000000

6036

9 -0.000000 1.287767 -1.967213

6037

10 -0.959685 0.858690 1.967213

6855

2 -0.000000 0.000000 0.000000

6856

3 0.000001 -0.000000 -0.000001

6857

4 -0.000001 0.000000 0.000001

6858

5 -0.959684 2.146457 -0.000000

6859

6 -0.000000 -1.287768 1.967213

6860

7 0.959684 -0.858690 -1.967214

6861

8 0.959684 -2.146457 0.000000

6862

9 0.000000 1.287768 -1.967213

6863

10 -0.959684 0.858690 1.967214

6038

6864

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

6039

Tot -0.000000 -0.000000 -0.000000

6865

Tot 0.000000 -0.000000 0.000000

6040

6866

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

6041

6867

Max 2.146457

6042

6868

Res 1.051501 sqrt( Sum f_i^2 / 3N )

6052

6878

-0.015719 0.695039 -0.004601

6053

6879

-0.010290 -0.004601 0.699056

6054

6880

6055

siesta: Pressure (static): -1100.70920073 kBar

6881

siesta: Pressure (static): -1100.70920630 kBar

6056

6882

6057

6883

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

6058

6884

0.660984 -0.006442 -0.004217

6059

6885

-0.006442 0.672512 -0.001885

6060

-0.004217 -0.001885 0.674158

6061

6062

siesta: Pressure (total): -1072.21626031 kBar

6063

6064

siesta: E_kin PR = 110297.105 K

6886

-0.004217 -0.001885 0.674157

6887

6888

siesta: Pressure (total): -1072.21626689 kBar

6889

6890

siesta: E_kin PR = 110297.103 K

6065

6891

6066

6892

siesta: Temp_ion = 1750.866 K

6067

6893

6074

6900

0.50000000 0.50000000 0.50000000 1 2 Mg

6075

6901

0.25000000 0.25000000 0.25000000 2 3 C

6076

6902

-0.25000000 -0.25000000 -0.25000000 2 4 C

6077

0.58548449 -0.08548449 0.25000000 3 5 O

6903

0.58548448 -0.08548448 0.25000000 3 5 O

6078

6904

0.25000000 0.58548449 -0.08548449 3 6 O

6079

6905

-0.08548449 0.25000000 0.58548449 3 7 O

6080

-0.58548449 0.08548449 -0.25000000 3 8 O

6906

-0.58548448 0.08548448 -0.25000000 3 8 O

6081

6907

-0.25000000 -0.58548449 0.08548449 3 9 O

6082

6908

0.08548449 -0.25000000 -0.58548449 3 10 O

6083

6909

6092

6918

Folding of H and S is implicitly performed

6093

6919

<dSpData1D:S at geom step 50

6094

6920

<sparsity:sparsity for geom step 50

6095

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 7>

6096

<dData1D:(new from dSpData1D) n=306, refcount: 1>

6921

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 7>

6922

<dData1D:(new from dSpData1D) n=204, refcount: 1>

6097

6923

refcount: 1>

6098

New_DM. Step: 50

6924

new_DM -- step: 50

6099

6925

Initializing Density Matrix...

6100

DM after filling with atomic data:

6101

<dSpData2D:(DM initialized from atoms)

6926

DM filled with atomic data:

6927

<dSpData2D:DM initialized from atoms

6102

6928

<sparsity:sparsity for geom step 50

6103

nrows_g=34 nrows=9 sparsity=.2647 nnzs=306, refcount: 8>

6104

<dData2D:(DMatomic) n=306 m=1, refcount: 1>

6929

nrows_g=34 nrows=6 sparsity=.1765 nnzs=204, refcount: 8>

6930

<dData2D:DM n=204 m=1, refcount: 1>

6105

6931

refcount: 1>

6932

6106

6933

Note: For starting DM, Qtot, Tr[D*S] = 48.00000000 49.17551009

6934

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 91

6107

6935

New grid distribution: 1

6108

1 1: 12 1: 6 1: 6

6109

2 1: 12 1: 6 7: 12

6110

3 1: 12 7: 12 1: 6

6111

4 1: 12 7: 12 7: 12

6936

1 1: 12 1: 6 1: 3

6937

2 1: 12 1: 6 4: 6

6938

3 1: 12 1: 6 7: 9

6939

4 1: 12 1: 6 10: 12

6940

5 1: 12 7: 12 1: 3

6941

6 1: 12 7: 12 4: 6

6942

7 1: 12 7: 12 7: 9

6943

8 1: 12 7: 12 10: 12

6112

6944

6113

6945

InitMesh: MESH = 24 x 24 x 24 = 13824

6114

6946

InitMesh: (bp) = 12 x 12 x 12 = 1728

6115

6947

InitMesh: Mesh cutoff (required, used) = 50.000 65.606 Ry

6116

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

6948

ExtMesh (bp) on 0 = 60 x 54 x 51 = 165240

6117

6949

New grid distribution: 2

6118

1 1: 12 1: 6 1: 6

6119

2 1: 12 1: 6 7: 12

6120

3 1: 12 7: 12 1: 6

6121

4 1: 12 7: 12 7: 12

6950

1 1: 6 7: 12 7: 12

6951

2 7: 12 1: 6 1: 6

6952

3 7: 12 1: 6 7: 12

6953

4 7: 12 7: 12 1: 6

6954

5 1: 6 1: 6 7: 12

6955

6 1: 6 1: 6 1: 6

6956

7 7: 12 7: 12 7: 12

6957

8 1: 6 7: 12 1: 6

6122

6958

New grid distribution: 3

6123

1 1: 12 1: 6 1: 6

6124

2 1: 12 1: 6 7: 12

6125

3 1: 12 7: 12 1: 6

6126

4 1: 12 7: 12 7: 12

6959

1 1: 6 7: 12 7: 12

6960

2 7: 12 1: 6 1: 6

6961

3 7: 12 1: 6 7: 12

6962

4 7: 12 7: 12 1: 6

6963

5 1: 6 1: 6 7: 12

6964

6 1: 6 1: 6 1: 6

6965

7 7: 12 7: 12 7: 12

6966

8 1: 6 7: 12 1: 6

6127

6967

Setting up quadratic distribution...

6128

ExtMesh (bp) on 0 = 60 x 54 x 54 = 174960

6129

PhiOnMesh: Number of (b)points on node 0 = 432

6130

PhiOnMesh: nlist on node 0 = 11913

6131

6132

siesta: Eharris(eV) = -2971.183253

6133

6134

6135

siesta: Eharris(eV) = -2971.183253

6136

6968

ExtMesh (bp) on 0 = 54 x 54 x 54 = 157464

6969

PhiOnMesh: Number of (b)points on node 0 = 216

6970

PhiOnMesh: nlist on node 0 = 5813

6971

6972

siesta: Eharris(eV) = -2971.183252

6973

6974

6975

siesta: Eharris(eV) = -2971.183252

6976

6977

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

6978

Geom step, scf iteration, dmax: 50 1 1.844185

6137

6979

6138

6980

Using DM_out to compute the final energy and forces

6981

No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 10 91

6139

6982

6140

6983

siesta: Atomic forces (eV/Ang):

6141

1 0.000000 0.000000 -0.000000

6142

2 -0.000000 0.000000 -0.000000

6143

3 0.000000 0.000000 -0.000000

6144

4 0.000000 0.000000 -0.000000

6145

5 -1.042792 2.332337 -0.000000

6146

6 -0.000000 -1.399286 2.137572

6147

7 1.042792 -0.933052 -2.137572

6148

8 1.042792 -2.332337 -0.000000

6984

1 0.000000 -0.000000 0.000000

6985

2 0.000000 0.000000 0.000000

6986

3 0.000000 0.000001 -0.000000

6987

4 -0.000000 -0.000001 0.000000

6988

5 -1.042792 2.332337 -0.000001

6989

6 0.000000 -1.399286 2.137572

6990

7 1.042792 -0.933052 -2.137573

6991

8 1.042792 -2.332337 0.000001

6149

6992

9 -0.000000 1.399286 -2.137572

6150

10 -1.042792 0.933052 2.137572

6993

10 -1.042792 0.933052 2.137573

6151

6994

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

6152

Tot -0.000000 -0.000000 -0.000000

6995

Tot 0.000000 -0.000000 0.000000

6153

6996

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

6154

6997

Max 2.332337

6155

6998

Res 1.142560 sqrt( Sum f_i^2 / 3N )

6165

7008

-0.023378 0.720304 -0.006842

6166

7009

-0.015303 -0.006842 0.726277

6167

7010

6168

siesta: Pressure (static): -1134.91455924 kBar

7011

siesta: Pressure (static): -1134.91453076 kBar

6169

7012

6170

7013

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

6171

7014

0.672678 -0.014311 -0.009368

6172

7015

-0.014311 0.698287 -0.004188

6173

7016

-0.009368 -0.004188 0.701944

6174

7017

6175

siesta: Pressure (total): -1107.06757282 kBar

6176

6177

siesta: E_kin PR = 116487.371 K

6178

6179

siesta: Temp_ion = 1689.674 K

7018

siesta: Pressure (total): -1107.06754536 kBar

7019

7020

siesta: E_kin PR = 116487.369 K

7021

7022

siesta: Temp_ion = 1689.673 K

6180

7023

6181

7024

outcell: Unit cell vectors (Ang):

6182

7025

5.499877 0.133574 0.087440

6188

7031

outcell: Cell volume (Ang**3) : 76.9031

6189

7032

6190

7033

siesta: Program's energy decomposition (eV):

6191

siesta: Ebs = -736.099978

7034

siesta: Ebs = -736.099975

6192

7035

siesta: Eions = 5228.674091

6193

7036

siesta: Ena = 1092.841594

6194

siesta: Ekin = 2411.129938

7037

siesta: Ekin = 2411.129934

6195

7038

siesta: Enl = -399.387042

6196

7039

siesta: Eso = 0.000000

6197

7040

siesta: Eldau = 0.000000

6198

siesta: DEna = -121.413048

6199

siesta: DUscf = 36.081406

7041

siesta: DEna = -121.413046

7042

siesta: DUscf = 36.081404

6200

7043

siesta: DUext = 0.000000

6201

siesta: Exc = -727.238789

7044

siesta: Exc = -727.238788

6202

7045

siesta: eta*DQ = 0.000000

6203

7046

siesta: Emadel = 0.000000

6204

7047

siesta: Emeta = 0.000000

6205

7048

siesta: Emolmec = 0.000000

6206

7049

siesta: Ekinion = 1.965589

6207

siesta: Eharris = -2969.217664

6208

siesta: Etot = -2934.694444

6209

siesta: FreeEng = -2934.694444

7050

siesta: Eharris = -2969.217663

7051

siesta: Etot = -2934.694445

7052

siesta: FreeEng = -2934.694445

6210

7053

6211

7054

siesta: Final energy (eV):

6212

siesta: Band Struct. = -736.099978

6213

siesta: Kinetic = 2411.129938

6214

siesta: Hartree = 894.739006

7055

siesta: Band Struct. = -736.099975

7056

siesta: Kinetic = 2411.129934

7057

siesta: Hartree = 894.739002

6215

7058

siesta: Eldau = 0.000000

6216

7059

siesta: Eso = 0.000000

6217

7060

siesta: Ext. field = 0.000000

6218

siesta: Exch.-corr. = -727.238789

6219

siesta: Ion-electron = -3750.353251

6220

siesta: Ion-ion = -1764.936936

7061

siesta: Exch.-corr. = -727.238788

7062

siesta: Ion-electron = -3750.353242

7063

siesta: Ion-ion = -1764.936940

6221

7064

siesta: Ekinion = 1.965589

6222

siesta: Total = -2934.694444

7065

siesta: Total = -2934.694445

6223

7066

siesta: Fermi = -5.089759

6224

7067

6225

7068

siesta: Atomic forces (eV/Ang):

6226

siesta: 1 0.000000 0.000000 -0.000000

6227

siesta: 2 -0.000000 0.000000 -0.000000

6228

siesta: 3 0.000000 0.000000 -0.000000

6229

siesta: 4 0.000000 0.000000 -0.000000

6230

siesta: 5 -1.042792 2.332337 -0.000000

6231

siesta: 6 -0.000000 -1.399286 2.137572

6232

siesta: 7 1.042792 -0.933052 -2.137572

6233

siesta: 8 1.042792 -2.332337 -0.000000

7069

siesta: 1 0.000000 -0.000000 0.000000

7070

siesta: 2 0.000000 0.000000 0.000000

7071

siesta: 3 0.000000 0.000001 -0.000000

7072

siesta: 4 -0.000000 -0.000001 0.000000

7073

siesta: 5 -1.042792 2.332337 -0.000001

7074

siesta: 6 0.000000 -1.399286 2.137572

7075

siesta: 7 1.042792 -0.933052 -2.137573

7076

siesta: 8 1.042792 -2.332337 0.000001

6234

7077

siesta: 9 -0.000000 1.399286 -2.137572

6235

siesta: 10 -1.042792 0.933052 2.137572

7078

siesta: 10 -1.042792 0.933052 2.137573

6236

7079

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

6237

siesta: Tot -0.000000 -0.000000 -0.000000

7080

siesta: Tot 0.000000 -0.000000 0.000000

6238

7081

6239

7082

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

6240

7083

siesta: 0.678469 -0.023378 -0.015303

6246

7089

siesta: Pressure (static):

6247

7090

siesta: Solid Molecule Units

6248

7091

siesta: -0.00771484 -0.00668407 Ry/Bohr**3

6249

siesta: -0.70835030 -0.61370843 eV/Ang**3

6250

siesta: -1134.91455924 -983.27993901 kBar

6251

(Free)E+ p_basis*V_orbitals = -2935.465735

6252

(Free)Eharris+ p_basis*V_orbitals = -2969.988956

6253

>> End of run: 18-AUG-2016 8:44:06

7092

siesta: -0.70835028 -0.61370842 eV/Ang**3

7093

siesta: -1134.91453076 -983.27991853 kBar

7094

(Free)E+ p_basis*V_orbitals = -2935.465736

7095

(Free)Eharris+ p_basis*V_orbitals = -2969.988955

7096

>> End of run: 2-JUL-2017 11:41:39

7097

Job completed

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