./db.backup output for 593: M564-TS1-soek_(4940072_SO2_t_3991047)_se_TS1

Status: terminated

job.id 593
job.name {Pt64SO4H4  (P1) ~ M564-neb0_image02_iter63_CONTCAR.cif -- File D:/Documents/Theuns/Medea-berekeninge}
job.description {
}
job.status pending
job.submitted {2024-09-27 07:05:19}
job.started {0000-00-00 00:00:00}
job.finished {0000-00-00 00:00:00}
job.queue 1
job.errormsg {}
job.pid 0
job.userid 1
job.priority 5
job.jobserverid 2
data.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 128 priority 5 _protocol_id_ 0 _protocol_pid_ 0 _version_ 1.1 context {} user LAMM-Vasp}
data.script set\ MedeADb\ \"C:/MD/Databases/MedeA.db\"\n#\n#\ Basic\ script\ for\ running\ TransitionStateSearch\ calculations\n#\n\npackage\ require\ database\npackage\ require\ MD.Results\npackage\ require\ TransitionStateSearch\npackage\ require\ Options\npackage\ require\ system\npackage\ require\ Simulation\n\n\nproc\ task\ \{args\}\ \{\}\nnamespace\ eval\ ::MD\ \{\}\n\nputs\ \"Opening\ the\ database\"\n\n#\n#\ Hmmm.\ An\ issue\ with\ SQL\ Server\ and\ MySql\ databases\ here\n#\ Need\ to\ try\ both!\n#\n\nopenMedeADb\ \$MedeADb\n\n#\ Drop\ the\ priority\n#\ if\ \{\[catch\ \{\n#\ \ \ \ \ package\ require\ WinUtil\n#\ \ \ \ \ ::WinUtil::priority\ low\n#\ \}\ msg\]\}\ \{\n#\ \ \ \ \ puts\ \"Unable\ to\ lower\ priority:\ \$msg\"\n#\ \}\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'transitionstatesearchoptions'\"\]\ 0\]\]\n::TransitionStateSearch::Options\ transitionstatesearchoptions\neval\ transitionstatesearchoptions\ update\ \$tmp\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'system'\"\]\ 0\]\]\nSystem\ system\ -data\ \$tmp\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'finalsystem'\"\]\ 0\]\]\nif\ \{\$tmp\ !=\ \"\"\}\ \{\n\ \ \ \ System\ finalsystem\ -data\ \$tmp\n\}\n\nset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'simulationoptions'\"\]\ 0\]\]\nSimulation::Options\ simulationoptions\neval\ simulationoptions\ update\ \$tmp\n\n\tset\ engine\ \[transitionstatesearchoptions\ get\ engine\]\n\tswitch\ \$engine\ \{\n\t\ \ \ \ VASP46\ \ \{\n\t\tpackage\ require\ VAMPBatch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VAMP::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\n\t\t::MD::Results::Handler\ Results\ -file\ Job.xml\n\n\t\tnew\ VAMP::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ \\\n\t\t\ \ \ \ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\ -results\ Results\n\t\t\$VASP\ TransitionStateSearch\n\n\t\tResults\ save\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP52\ \ \{\n\t\tpackage\ require\ VASP52Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP52::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP52::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP53\ \ \{\n\t\tpackage\ require\ VASP53Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP53::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP53::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\ \ \ \ VASP6\ \ \{\n\t\tpackage\ require\ VASP6Batch\n\t\tset\ tmp\ \[join\ \[lindex\ \[db\ \"SELECT\ value\ FROM\ data\ WHERE\ job\ =\ \$::job::id\ AND\ item\ =\ 'vaspoptions'\"\]\ 0\]\]\n\t\t::VASP6::Options\ vaspoptions\n\t\teval\ vaspoptions\ update\ \$tmp\n\t\tnew\ VASP6::Batch\ VASP\ -options\ vaspoptions\ -system\ system\ -finalsystem\ finalsystem\ -simulationoptions\ simulationoptions\ -transitionstatesearchoptions\ transitionstatesearchoptions\n\t\t\$VASP\ TransitionStateSearch\n\t\ \ \ \ \}\n\n\t\}\n
data.transitionstatesearchoptions {MD_minimizer BFGS2 Solid-VTST_minimizer Quick-Min VTST_minimizer Global-LBFGS VTST_minimizer_dimer Global-LBFGS _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ TransitionStateSearch _version_ 1.0 calculation {Nudged Elastic Band} center_mass_motion 1 climbing_image 1 convergence 1.0 convergence_dimer 0.1 convergence_for_climbing 1.0 convergence_transitionstatesearch 1.0 damping_factor 1 debug_minimizer 0 description {} dimer_calculation {Dimer method (VASP)} dimer_frozen_mode {for the initial dimer orientation only} dimer_orientation {towards final configuration} dimer_refineTS_RMMDIIS 1 dimer_separation 0.01 double_nudging 0 dynamical_timestep 0.1 dynamical_timestep_dimer 0.1 ending_image 1.0 engine VASP6 finalsystem ::system836 findTS 1 finite_difference {forward finite difference} image_initialization {specified systems} include_boundary_translations 0 initial_dimer_shift 0.1 initial_invhessian 0.001 initialimages {initialimage3 {@Title M564-neb1_max1_image03_iter9_CONTCAR.cif

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Occupancy	double	1.0
	Site	int	1
	WyckoffPosition	int	-1
@end
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78 {} {0.661499 0.662026 0.23684} Pt64 1.0 1 -1
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1 {} {0.453847 0.564334 0.299006} H2 1.0 1 -1
1 {} {0.249985 0.503559 0.329067} H3 1.0 1 -1
1 {} {0.103059 0.643478 0.328175} H4 1.0 1 -1
8 {} {0.438832 0.512926 0.328425} O1 1.0 1 -1
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16 {} {0.473078 0.446982 0.402155} S1 1.0 1 -1
@end
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	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
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	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
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@end
@data
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@end
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@data
@end} initialimage4 {@Title M564-neb1_max1_image04_iter9_CONTCAR.cif

@Columns AsymmetricAtom
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	Name	string	{{}}
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@data
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@end
@data
@end} initialimage1 {@Title M564-neb1_max1_image01_iter9_CONTCAR.cif

@Columns AsymmetricAtom
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	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
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@end
@data
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@end
@Columns Cell
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@end
@data
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@end
@Columns AsymmetricBond
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@Columns Bond
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@data
@end} initialimage5 {@Title M564-neb1_max1_image05_iter9_CONTCAR.cif

@Columns AsymmetricAtom
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	Name	string	{{}}
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@data
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@data
@end} initialimage2 {@Title M564-neb1_max1_image02_iter9_CONTCAR.cif

@Columns AsymmetricAtom
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@end}} interpolation_range {full range} lower_finalarea_image 0.8 mapReactionPath 1 max_stepnumber 100 max_stepnumber_dimer 100 maximum_number_rotations 1 maximum_rotation_force 1.0 menu .transitionstatesearch minimum_rotation 0.01 minimum_rotation_force 0.01 number_of_images 5 number_of_images_transitionstatesearch 5 number_of_random_directions 1 number_of_refinements 1 optimize_transitionstate 1 quickmin_damping 0.4 quickmin_damping_dimer 0.4 refineTS 1 refineTS_RMMDIIS 1 refineTSmethod {Elastic Band Methods} refine_transitionstate {all identified saddle points} relaxalgo RMM-DIIS search_transitionstate {for the highest saddle point only} shift_dimer 0 spring_constant 5 starting_image 0.0 step_size 0.01 step_size_max 0.1 summary {Pt64SO4H4  (P1) ~ M564-neb0_image02_iter63_CONTCAR.cif -- File D:/Documents/Theuns/Medea-berekeninge/Mufasa-berekeninge/Job-M564/M564-neb0_image02_iter63_CONTCAR.cif  (TSS)} tangent_estimation improved task {Map out the minimum energy path by elastic band methods} theOtherGUI 1 transitionstate_search_method {Elastic Band Methods} translation_criterion 0.5 upper_initialarea_image 0.2 use_wavecars 0}
data.vaspoptions {ACFDT-RPARmode 0 ACFDT-RPAmode 0 ActualKMesh {3 3 1} ActualKSpacings {0.218 0.218 0.216} BandStructure/_description_ {} BandStructure/_name_ {} BandStructure/_protocol_id_ 0 BandStructure/_protocol_pid_ 0 BandStructure/_protocol_type_ BandStructure BandStructure/_version_ 2.1 BandStructure/explicitpath 0 BandStructure/labels {} BandStructure/maxpoints 40 BandStructure/module VASP BandStructure/npertask 40 BandStructure/npoints {} BandStructure/symmetrypoints {} BandStructure/vertices {} DDH-DSH_decay 1.26 DDH-DSH_longrange 0.1 DimerVASP 0 Efield_direction x-axis ElPhonmode 0 FFTcharges 0 GWRcalc {quasiparticle shifts} GWRmode 0 GW_ismear Gaussian GW_metals 0 GW_mporder 1 GW_sigma 0.2 GW_sigmaGauss 0.05 GWalgorithm {eigenvalues for G (GW0)} GWcalc {quasiparticle shifts} GWmode 0 Gshift 1 HF_Gshift 1 HF_amix 0.2 HF_bstr_kmesh {as for non-local exchange} HF_kInputmode {set spacing between k-points} HF_kPointMode 0 HF_kSpacing 0.5 HF_nk1_base 2 HF_nk2_base 2 HF_nk3_base 1 HF_nkodd 0 HF_nkx 4 HF_nky 4 HF_nkz 4 HF_timestep 0.4 HF_timestep_initial 0.4 MLFF_Task_MD {Create forcefield by on-the-fly learning} MP2mode 0 NEBinVASP 0 TDHFmode 0 TimeEv_nbands_occ {} TimeEv_nbands_unocc {} TimeEvmode 0 TimeStep_definition {via complex shift} _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ VASP _version_ 2.4 acfdt-rpa_metals 0 addgrid 1 algo {Fast (Davidson and RMM-DIIS)} algoHF {Damped molecular dynamics} amix 0.2 apaco {} applyMLFF_ElPhon 0 applyMLFF_MT 0 applyMLFF_OPT 0 applyMLFF_SP 0 apply_localization immediately apply_solvation 0 backgroundCharge 0 bandstructure 0 cshift 0.1 cshiftGW {} cshiftTimeEv {} default_encut 400.000 delayeach 0 description {} displacement 0.015 displacement_number 1 dos 0 dos_Gshift 1 dos_ismear {Tetrahedron method} dos_kInputmode {set mesh parameters explicitly} dos_kSpacing 0.25 dos_mporder 1 dos_nkodd 0 dos_nkx 3 dos_nkxmult 2 dos_nky 3 dos_nkymult 2 dos_nkz 1 dos_nkzmult 2 dos_projection {automatic choice} dos_sigma 0.2 dos_sigmaGauss 0.05 ediff 1.0e-05 ediffg -0.02 efield 0 efield_dir none elastic 0 elements_sites elements elphon_calculation {Single configuration (Zacharias-Giustino)} elphon_nstruct 100 elphon_temperature 0.0 emax {} emin {} enaug {} encut {} encutGW {} encut_nmr {} engine standard explicitKPoints 0 extrainput {GGA = PE

NCORE = 16

NPAR = 8

EDIFFG = -1.0e-02

SYSTEM = 1

PREC = Accurate

ENCUT = 400.000

IBRION = -1

NSW = 0

ISIF = 2

NELMIN = 2

EDIFF = 1.0e-05

VOSKOWN = 1

NBLOCK = 1

ISYM = 0

NELM = 200

ALGO = Fast (Davidson and RMM-DIIS)

IVDW = 12

VDW_S6 = 1.000

VDW_S8 = 0.7875

VDW_A1 = 0.4289

VDW_A2 = 4.4407

ISPIN = 2

INIWAV = 1

ISTART = 0

ICHARG = 2

LWAVE = .FALSE.

LCHARG = .FALSE.

ADDGRID = .TRUE.

ISMEAR = 1

SIGMA = 0.05

LREAL = .FALSE.

LSCALAPACK = .FALSE.

RWIGS = 1.30 1.02 0.32 0.73

NWRITE = 2

POTIM = 0.1

IDIPOL = 3

LDIPOL = .TRUE.} file_return Normal fixcharg 0 functional {Density functional} gwr_nomega 16 gwr_sigma 0.1 gwr_tempmode {T = 0K (systems with band gap)} hybrid_functional HSE06 ibrion -1 icharg {Atomic charge densities} images 3 increase_encut 0 indepParticleApprox_TimeEv 0 initialDimerDir {} iniwav {Random numbers} involveMLFF_MD 0 isif {} ismear Methfessel-Paxton ispin 0 istart 0 isym {} iwave {from scratch} iwaveder 0 iwtmp 0 j_parameter {} kInputmode {set mesh parameters explicitly} kSpacing 0.5 kblock {} kpoints {} lEoF 0 l_parameter {} laechg 0 lcharg 0 ldapu {Standard LDA or GGA} lefg 0 lelf 0 lepsilon 0 lhyperfine 0 lmaxHF {lmax = 4} lmaxaeGW {full shape up to lmax = 4} lmaxmp2 {up to lmax = 2} localization_ediff 1.0e-03 localization_steps 10 lpead 0 lreal {Reciprocal space} lscalapack 0 lsol 0 lspectral 1 ltmp2_nomega 6 lvhar 1 lvtot 0 lwave 0 lwaveder 0 magmom 1 magnetism Spin-polarized maxbandpoints 40 maxmem {} meta-GGA revTPSS modelBSE 0 modelBSE_AEXX {} modelBSE_HFSCREEN {} modelBSE_nbands_occ {} modelBSE_nbands_unocc {} mp2_calculation {Møller-Plesset perturbation theory (MP2)} mporder 1 nTimeSteps 100 napaco {} nbands {} nbandsGW {} nbands_GW {} nbands_TDHF {} nbands_TimeEv {} nbands_occ {} nbands_opt {} nbands_unocc {} nblk {} nblock 1 nedos 3000 nelm 60 nelmGW 4 nelmdl {} nelmin 2 nfree 2 ngx 0 ngy 0 ngz 0 nkodd 0 nkx 3 nkxmult 1 nky 3 nkymult 1 nkz 1 nkzmult 1 nmr 0 nmr_maxkpoints 10 nomega 50 nomega_acfdt 12 nomega_tdhf 50 nosymmetry 1 nsw 0 nuj {} nwrite 1 oddonlyGW 0 optical_matrix_elements 0 optics 0 phonons_ismear Methfessel-Paxton phonons_mporder 1 phonons_sigma 0.05 phonons_sigmaGauss 0.05 poscar_filename {} potentials {GGA-PBE PAW {8 O 1 H 78 Pt 16 S}} potim {} prec Accurate precision Accurate precisionHF Normal precsym 1.0E-05 pressure 0 protHF_MD {DFT Single Point + Non-local Molecular Dynamics} protHF_Opt {DFT Single Point + Non-local Structure Optimization} protHF_SP {DFT Single Point + Non-local Single Point} read_poscar 0 reducedFFTHF 0 response 0 response_ismear {Tetrahedron with Bloechl corrections} response_kmesh {as for DOS and optics} response_mporder 1 response_sigma 0.2 response_sigmaGauss 0.05 restart_MLFF {} restart_MLFF_prefix {} restart_chg {} restart_chg_prefix {} restart_type {constant energy cutoff} restart_wave {} restart_wave_prefix {} restart_waveder {} restart_wtmp {} rpar_calculation {single point energy (all systems)} rpar_convergence 0.02 rpar_mintrjfrequency 1 rpar_nomega 12 rpar_nsteps 100 rpar_sigma 0.1 rpar_tempmode {T = 0K (systems with band gap)} scissors {} sigma 0.05 sigmaGauss 0.05 sltmp2_estop {} sltmp2_nstorb {} smass {} smass_real {} solvation_energy 0 solvent_dielectric 78.4 spinaxis_x {} spinaxis_y {} spinaxis_z {} spininterpol Vosko-Wilk-Nusair spring -5 summary {} tebeg {} teend {} thomasFermi 1.8 thomasFermi_choice {average valence density} thomasFermi_fromDensity 1.5396182155463751 timestep 0.4 timestep_initial 0.4 totalmoment {} u-j_parameter {} u_parameter {} van_der_Waals {DFT-D3 BJ-damping} van_der_Waals_functional optB86b-vdW vibrations 0 voskown {} weights {} workfunction 0}
data.vaspDimeroptions {ACFDT-RPARmode 0 ACFDT-RPAmode 0 ActualKMesh {2 2 1} ActualKSpacings {0.327 0.327 0.216} BandStructure/_description_ {} BandStructure/_name_ {} BandStructure/_protocol_id_ 0 BandStructure/_protocol_pid_ 0 BandStructure/_protocol_type_ BandStructure BandStructure/_version_ 2.1 BandStructure/explicitpath 0 BandStructure/labels {} BandStructure/maxpoints 40 BandStructure/module VASP BandStructure/npertask 40 BandStructure/npoints {} BandStructure/symmetrypoints {} BandStructure/vertices {} DDH-DSH_decay 1.26 DDH-DSH_longrange 0.1 DimerVASP 0 Efield_direction x-axis ElPhonmode 0 FFTcharges 0 GWRcalc {quasiparticle shifts} GWRmode 0 GW_ismear Gaussian GW_metals 0 GW_mporder 1 GW_sigma 0.2 GW_sigmaGauss 0.05 GWalgorithm {eigenvalues for G (GW0)} GWcalc {quasiparticle shifts} GWmode 0 Gshift 1 HF_Gshift 1 HF_amix 0.2 HF_bstr_kmesh {as for non-local exchange} HF_kInputmode {set spacing between k-points} HF_kPointMode 0 HF_kSpacing 0.5 HF_nk1_base 2 HF_nk2_base 2 HF_nk3_base 1 HF_nkodd 0 HF_nkx 4 HF_nky 4 HF_nkz 4 HF_timestep 0.4 HF_timestep_initial 0.4 MLFF_Task_MD {Create forcefield by on-the-fly learning} MP2mode 0 NEBinVASP 0 TDHFmode 0 TimeEv_nbands_occ {} TimeEv_nbands_unocc {} TimeEvmode 0 TimeStep_definition {via complex shift} _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ VASP _version_ 2.4 acfdt-rpa_metals 0 addgrid 0 algo {Normal (blocked Davidson)} algoHF {Damped molecular dynamics} amix 0.2 apaco {} applyMLFF_ElPhon 0 applyMLFF_MT 0 applyMLFF_OPT 0 applyMLFF_SP 0 apply_localization immediately apply_solvation 0 backgroundCharge 0 bandstructure 0 cshift 0.1 cshiftGW {} cshiftTimeEv {} default_encut 400.000 delayeach 0 description {} displacement 0.015 displacement_number 1 dos 0 dos_Gshift 1 dos_ismear {Tetrahedron method} dos_kInputmode {set spacing between k-points} dos_kSpacing 0.25 dos_mporder 1 dos_nkodd 0 dos_nkx 9 dos_nkxmult 2 dos_nky 9 dos_nkymult 2 dos_nkz 9 dos_nkzmult 2 dos_projection {automatic choice} dos_sigma 0.2 dos_sigmaGauss 0.05 ediff 1.0e-05 ediffg -0.02 efield 0 efield_dir none elastic 0 elements_sites elements elphon_calculation {Single configuration (Zacharias-Giustino)} elphon_nstruct 100 elphon_temperature 0.0 emax {} emin {} enaug {} encut {} encutGW {} encut_nmr {} engine standard explicitKPoints 0 extrainput {} file_return Normal fixcharg 0 functional {Density functional} gwr_nomega 16 gwr_sigma 0.1 gwr_tempmode {T = 0K (systems with band gap)} hybrid_functional HSE06 ibrion -1 icharg {Atomic charge densities} images 3 increase_encut 0 indepParticleApprox_TimeEv 0 initialDimerDir {} iniwav {Random numbers} involveMLFF_MD 0 isif {} ismear Methfessel-Paxton ispin 0 istart 0 isym {} iwave {from scratch} iwaveder 0 iwtmp 0 j_parameter {} kInputmode {set spacing between k-points} kSpacing 0.5 kblock {} kpoints {} lEoF 0 l_parameter {} laechg 0 lcharg 0 ldapu {Standard LDA or GGA} lefg 0 lelf 0 lepsilon 0 lhyperfine 0 lmaxHF {lmax = 4} lmaxaeGW {full shape up to lmax = 4} lmaxmp2 {up to lmax = 2} localization_ediff 1.0e-03 localization_steps 10 lpead 0 lreal {Real space} lscalapack 0 lsol 0 lspectral 1 ltmp2_nomega 6 lvhar 1 lvtot 0 lwave 0 lwaveder 0 magmom 1 magnetism {Defined by model} maxbandpoints 40 maxmem {} meta-GGA revTPSS modelBSE 0 modelBSE_AEXX {} modelBSE_HFSCREEN {} modelBSE_nbands_occ {} modelBSE_nbands_unocc {} mp2_calculation {Møller-Plesset perturbation theory (MP2)} mporder 1 nTimeSteps 100 napaco {} nbands {} nbandsGW {} nbands_GW {} nbands_TDHF {} nbands_TimeEv {} nbands_occ {} nbands_opt {} nbands_unocc {} nblk {} nblock 1 nedos 3000 nelm 60 nelmGW 4 nelmdl {} nelmin 2 nfree 2 ngx 0 ngy 0 ngz 0 nkodd 0 nkx 4 nkxmult 1 nky 4 nkymult 1 nkz 4 nkzmult 1 nmr 0 nmr_maxkpoints 10 nomega 50 nomega_acfdt 12 nomega_tdhf 50 nosymmetry 0 nsw 0 nuj {} nwrite 1 oddonlyGW 0 optical_matrix_elements 0 optics 0 phonons_ismear Methfessel-Paxton phonons_mporder 1 phonons_sigma 0.2 phonons_sigmaGauss 0.05 poscar_filename {} potentials {GGA-PBE PAW {8 O 1 H 78 Pt 16 S}} potim {} prec Normal precision Normal precisionHF Normal precsym 1.0E-05 pressure 0 protHF_MD {DFT Single Point + Non-local Molecular Dynamics} protHF_Opt {DFT Single Point + Non-local Structure Optimization} protHF_SP {DFT Single Point + Non-local Single Point} read_poscar 0 reducedFFTHF 0 response 0 response_ismear {Tetrahedron with Bloechl corrections} response_kmesh {as for DOS and optics} response_mporder 1 response_sigma 0.2 response_sigmaGauss 0.05 restart_MLFF {} restart_MLFF_prefix {} restart_chg {} restart_chg_prefix {} restart_type {constant energy cutoff} restart_wave {} restart_wave_prefix {} restart_waveder {} restart_wtmp {} rpar_calculation {single point energy (all systems)} rpar_convergence 0.02 rpar_mintrjfrequency 1 rpar_nomega 12 rpar_nsteps 100 rpar_sigma 0.1 rpar_tempmode {T = 0K (systems with band gap)} scissors {} sigma 0.2 sigmaGauss 0.05 sltmp2_estop {} sltmp2_nstorb {} smass {} smass_real {} solvation_energy 0 solvent_dielectric 78.4 spinaxis_x {} spinaxis_y {} spinaxis_z {} spininterpol Vosko-Wilk-Nusair spring -5 summary {} tebeg {} teend {} thomasFermi 1.8 thomasFermi_choice {average valence density} thomasFermi_fromDensity 1.8 timestep 0.4 timestep_initial 0.4 totalmoment {} u-j_parameter {} u_parameter {} van_der_Waals None van_der_Waals_functional optB86b-vdW vibrations 0 voskown {} weights {} workfunction 0}
data.simulationoptions {_description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ Simulation _version_ 2.0 a 1 alpha 1 averagefrequency 40.0 b 1 beta 1 c 1 calculation {Single Point} convergence 0.02 eachstep 0 econvergence 1.0e-03 endtemperature {} ensemble {micro canonical (nVE)} gamma 1 mintrjfile trajectory.data mintrjfrequency 1 nosemass {} nsteps 100 paircorrdistance 16.0 paircorrslots 256 pmass {} relaxalgo {Conjugate Gradient} relaxatompos 1 relaxatoms 1 relaxcell 0 relaxvolume 0 restart_md {} restart_md_prefix {} strain 0.01 strains 0.005 temperature 298.0 time 120.0 timestep 4.0 trjfile trajectory.data trjfrequency 1 use_wavecars 0 version 6 yinatoms {} yinyang 0}
data.simulationDimeroptions {_description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ Simulation _version_ 2.0 a 1 alpha 1 averagefrequency 40.0 b 1 beta 1 c 1 calculation {Single Point} convergence 0.02 eachstep 0 econvergence 1.0e-03 endtemperature {} ensemble {micro canonical (nVE)} gamma 1 mintrjfile trajectory.data mintrjfrequency 1 nosemass {} nsteps 100 paircorrdistance 16.0 paircorrslots 256 pmass {} relaxalgo {Conjugate Gradient} relaxatompos 1 relaxatoms 1 relaxcell 0 relaxvolume 0 restart_md {} restart_md_prefix {} strain 0.01 strains 0.005 temperature 298.0 time 120.0 timestep 4.0 trjfile trajectory.data trjfrequency 1 use_wavecars 0 version 6 yinatoms {} yinyang 0}
data.system {@Title M564-neb0_image02_iter63_CONTCAR.cif

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Occupancy	double	1.0
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
78 {} {0.661062 0.663218 0.000609} Pt1 1.0 1 1
78 {} {0.411252 0.91311 0.000393} Pt2 1.0 1 1
78 {} {0.411272 0.663219 0.00049} Pt3 1.0 1 1
78 {} {0.160958 0.913314 0.000549} Pt4 1.0 1 1
78 {} {0.911179 0.413015 0.000705} Pt5 1.0 1 1
78 {} {0.911504 0.162853 0.00094} Pt6 1.0 1 1
78 {} {0.661394 0.412954 0.000625} Pt7 1.0 1 1
78 {} {0.161427 0.163261 0.000883} Pt8 1.0 1 1
78 {} {0.910963 0.913114 0.000649} Pt9 1.0 1 1
78 {} {0.91079 0.663174 0.00045} Pt10 1.0 1 1
78 {} {0.661144 0.912926 0.000603} Pt11 1.0 1 1
78 {} {0.160894 0.663202 0.00027} Pt12 1.0 1 1
78 {} {0.661363 0.162577 0.000794} Pt13 1.0 1 1
78 {} {0.411403 0.412775 0.000456} Pt14 1.0 1 1
78 {} {0.411233 0.162946 0.001011} Pt15 1.0 1 1
78 {} {0.16126 0.412798 0.000776} Pt16 1.0 1 1
78 {} {0.744714 0.746089 0.07973} Pt17 1.0 1 1
78 {} {0.745287 0.495908 0.079562} Pt18 1.0 1 1
78 {} {0.494926 0.746408 0.079485} Pt19 1.0 1 1
78 {} {0.994848 0.49609 0.079558} Pt20 1.0 1 1
78 {} {0.495039 0.995951 0.079852} Pt21 1.0 1 1
78 {} {0.245596 0.246713 0.080456} Pt22 1.0 1 1
78 {} {0.244861 0.996999 0.079454} Pt23 1.0 1 1
78 {} {0.99579 0.246313 0.079982} Pt24 1.0 1 1
78 {} {0.495236 0.495777 0.079179} Pt25 1.0 1 1
78 {} {0.244529 0.74636 0.078989} Pt26 1.0 1 1
78 {} {0.245079 0.495857 0.079258} Pt27 1.0 1 1
78 {} {0.994529 0.746029 0.079295} Pt28 1.0 1 1
78 {} {0.745138 0.245769 0.079636} Pt29 1.0 1 1
78 {} {0.744523 0.996107 0.079906} Pt30 1.0 1 1
78 {} {0.494751 0.246189 0.079928} Pt31 1.0 1 1
78 {} {0.994702 0.996454 0.079833} Pt32 1.0 1 1
78 {} {0.328806 0.329995 0.158247} Pt33 1.0 1 1
78 {} {0.077891 0.579264 0.156659} Pt34 1.0 1 1
78 {} {0.079065 0.329368 0.158077} Pt35 1.0 1 1
78 {} {0.828456 0.578701 0.157379} Pt36 1.0 1 1
78 {} {0.57798 0.079157 0.15789} Pt37 1.0 1 1
78 {} {0.578187 0.8294 0.157669} Pt38 1.0 1 1
78 {} {0.328212 0.079904 0.157886} Pt39 1.0 1 1
78 {} {0.827976 0.830044 0.157334} Pt40 1.0 1 1
78 {} {0.579352 0.579251 0.156719} Pt41 1.0 1 1
78 {} {0.579684 0.328509 0.156776} Pt42 1.0 1 1
78 {} {0.328618 0.580306 0.155939} Pt43 1.0 1 1
78 {} {0.830592 0.327651 0.157129} Pt44 1.0 1 1
78 {} {0.326722 0.832195 0.156437} Pt45 1.0 1 1
78 {} {0.078409 0.080128 0.157846} Pt46 1.0 1 1
78 {} {0.077457 0.83105 0.156748} Pt47 1.0 1 1
78 {} {0.828526 0.079398 0.157758} Pt48 1.0 1 1
78 {} {0.411075 0.412497 0.234566} Pt49 1.0 1 1
78 {} {0.411575 0.161371 0.237328} Pt50 1.0 1 1
78 {} {0.158378 0.414311 0.23687} Pt51 1.0 1 1
78 {} {0.66224 0.161744 0.236537} Pt52 1.0 1 1
78 {} {0.160277 0.666066 0.233794} Pt53 1.0 1 1
78 {} {0.911127 0.913156 0.23696} Pt54 1.0 1 1
78 {} {0.90981 0.664087 0.235683} Pt55 1.0 1 1
78 {} {0.661524 0.912764 0.237096} Pt56 1.0 1 1
78 {} {0.161457 0.162519 0.237401} Pt57 1.0 1 1
78 {} {0.911568 0.412566 0.236944} Pt58 1.0 1 1
78 {} {0.912084 0.162171 0.237198} Pt59 1.0 1 1
78 {} {0.665362 0.41239 0.234629} Pt60 1.0 1 1
78 {} {0.411445 0.91401 0.236917} Pt61 1.0 1 1
78 {} {0.412147 0.667775 0.233784} Pt62 1.0 1 1
78 {} {0.161356 0.913992 0.236706} Pt63 1.0 1 1
78 {} {0.662018 0.663229 0.23686} Pt64 1.0 1 1
1 {} {0.542957 0.400538 0.318613} H1 1.0 1 1
1 {} {0.445636 0.554696 0.304474} H2 1.0 1 1
1 {} {0.252876 0.497032 0.324257} H3 1.0 1 1
1 {} {0.105196 0.624796 0.322159} H4 1.0 1 1
8 {} {0.444391 0.467578 0.311437} O1 1.0 1 1
8 {} {0.154472 0.523103 0.324583} O2 1.0 1 1
8 {} {0.588675 0.400988 0.387523} O3 1.0 1 1
8 {} {0.335463 0.529912 0.404975} O4 1.0 1 1
16 {} {0.468481 0.401237 0.407689} S1 1.0 1 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {11.086899 11.086899 29.052412 90 90 60} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899 0 0} {5.5434495 9.60153618319 0} {0 0 29.052412}} {{0.0901965463923 0 0} {-0.0520750003396 0.104150000679 0} {0 0 0.0344205500046}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
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@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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@data
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data.finalsystem {@Title M564-neb0_image04_iter63_CONTCAR.cif

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