job.id 60 job.name {742-->746 SI-CH3 + Si-H, to Si-CH2-Si + H2 (TSS)} job.description { } job.status finished job.submitted {2024-09-29 15:52:31} job.started {2024-09-29 15:52:32} job.finished {2024-09-29 21:46:56} job.queue 2 job.errormsg {} job.pid 0 job.userid 2 job.priority 5 job.jobserverid 2 data.simulationoptions {_description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ Simulation _version_ 2.0 a 1 alpha 1 andersen_prob 0.1 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 {} npt_alpha constrain npt_aparam none npt_beta constrain npt_bparam none npt_constraints isotropic npt_cparam none npt_gamma constrain npt_monitoralpha none npt_monitoraparam none npt_monitorbeta none npt_monitorbparam none npt_monitorcparam none npt_monitorgamma none npt_monitorvolume monitor npt_volume none nsteps 100 nve_thermostat Nosé-Hoover nvt_thermostat Nosé-Hoover 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 andersen_prob 0.1 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 {} npt_alpha constrain npt_aparam none npt_beta constrain npt_bparam none npt_constraints isotropic npt_cparam none npt_gamma constrain npt_monitoralpha none npt_monitoraparam none npt_monitorbeta none npt_monitorbparam none npt_monitorcparam none npt_monitorgamma none npt_monitorvolume monitor npt_volume none nsteps 100 nve_thermostat Nosé-Hoover nvt_thermostat Nosé-Hoover 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 Untitled @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 WyckoffPosition int -1 @end @data 8 {} {0.473066269265 0.27972137465 0.451120536768} O1 1 1 14 {} {0.325065086 0.278584020146 0.521359230087} Si1 2 1 14 {} {0.633095988978 0.316710685866 0.448706849053} Si2 3 1 8 {} {0.657072062312 0.477874588878 0.430826260623} O2 4 1 8 {} {0.297750090762 0.417261770335 0.603415685216} O3 5 1 14 {} {0.250059777171 0.485806237819 0.746865089436} Si3 6 1 14 {} {0.614588661404 0.612632084547 0.345428938062} Si4 7 1 1 {} {0.317691862296 0.162334500513 0.614773917797} H1 8 1 1 {} {0.22531597795 0.266544256988 0.411588176456} H2 9 1 1 {} {0.69258788642 0.243876965015 0.333483715078} H3 10 1 1 {} {0.695907053188 0.277166454091 0.5777792291} H4 11 1 1 {} {0.117680515384 0.428646401832 0.78642088044} H5 12 1 1 {} {0.350432971268 0.451081077684 0.852104683012} H6 13 1 1 {} {0.562292960192 0.575865209711 0.210347263334} H7 14 1 1 {} {0.735716201448 0.698088002324 0.330518998238} H8 15 1 1 {} {0.509658420611 0.688157739157 0.419874076382} H10 16 1 6 {} {0.237915722687 0.670648257227 0.725547842825} C2 17 1 1 {} {0.334777805338 0.713803288714 0.69635924368} H12 18 1 1 {} {0.206923862504 0.71749762775 0.82025760175} H13 19 1 1 {} {0.163713074825 0.69705664675 0.648762722664} H14 20 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} {10 10 10 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10 0 0} {0 10 0} {0 0 10}} {{0.1 0 0} {0 0.1 0} {0 0 0.1}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 1 0 0 0 2 0 0 0 3 2 0 0 4 1 0 0 5 4 0 0 6 3 0 0 7 1 0 0 8 1 0 0 9 2 0 0 10 2 0 0 11 5 0 0 12 5 0 0 13 6 0 0 14 6 0 0 17 16 0 0 18 16 0 0 19 16 0 0 16 5 0 0 15 6 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 0 1 {0 0 0} 0 1 0 2 {0 0 0} 0 2 2 3 {0 0 0} 0 3 1 4 {0 0 0} 0 4 4 5 {0 0 0} 0 5 3 6 {0 0 0} 0 6 1 7 {0 0 0} 0 7 1 8 {0 0 0} 0 8 2 9 {0 0 0} 0 9 2 10 {0 0 0} 0 10 5 11 {0 0 0} 0 11 5 12 {0 0 0} 0 12 6 13 {0 0 0} 0 13 6 14 {0 0 0} 0 14 16 17 {0 0 0} 0 15 16 18 {0 0 0} 0 16 16 19 {0 0 0} 0 17 5 16 {0 0 0} 0 18 6 15 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end} 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 0 convergence 0.25 convergence_dimer 0.1 convergence_for_climbing 1.0 convergence_transitionstatesearch 0.1 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 ::system71 findTS 1 finite_difference {forward finite difference} image_initialization {linear interpolation} include_boundary_translations 0 initial_dimer_shift 0.1 initial_invhessian 0.001 initialimages {initialimage7 {} initialimage3 {} initialimage8 {} initialimage4 {} initialimage9 {} initialimage5 {} initialimage1 {} initialimage6 {} initialimage2 {}} interpolation_range {full range} lower_finalarea_image 0.8 mapReactionPath 1 max_stepnumber 150 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 9 number_of_images_transitionstatesearch 1 number_of_random_directions 1 number_of_refinements 0 optimize_transitionstate 1 quickmin_damping 0.4 quickmin_damping_dimer 0.4 refineTS 0 refineTS_RMMDIIS 0 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 0.1 starting_image 0.0 step_size 0.01 step_size_max 0.1 summary {742-->746 SI-CH3 + Si-H, to Si-CH2-Si + H2 (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.vaspdimeroptions {ACFDT-RPARmode 0 ACFDT-RPAmode 0 ActualKMesh {2 2 2} ActualKSpacings {0.314 0.314 0.314} 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 2 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} ML_Gwidth_angular {} ML_Gwidth_radial 0.5 ML_Rcut_angular 5.0 ML_Rcut_radial 8.0 ML_atomicEnergy 0 ML_atomicenergy {} ML_energyscaling {average energy of training data} ML_handleOverflow 1 ML_heatFlux 0 ML_lmax 3 ML_nMLFFstepsmin {} ML_nbasisfunct_angular 8 ML_nbasisfunct_radial 12 ML_nconfigstemp 5 ML_nrefconfigsmax {} ML_nstructuremax {} ML_output_frequency 1 ML_pair-correlation 1 ML_thresholdconfigfactor 0.6 ML_thresholdfactor {} ML_thresholdforceserror 0.002 ML_thresholdsparsification {} ML_thresholdupdate automatic ML_thresholdupdatefactor 1.0 ML_weight_energy 1.0 ML_weight_forces 1.0 ML_weight_radial 0.1 ML_weight_stress 1.0 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 14 Si 1 H 6 C}} potentials_version {Version 54} 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 refit_MLFF {for fast running applications} 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.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 3 priority 5 _protocol_id_ 0 _protocol_pid_ 0 _version_ 1.1 context {} user user} data.vaspoptions {ACFDT-RPARmode 0 ACFDT-RPAmode 0 ActualKMesh {2 2 2} ActualKSpacings {0.314 0.314 0.314} 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 2 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} ML_Gwidth_angular {} ML_Gwidth_radial 0.5 ML_Rcut_angular 5.0 ML_Rcut_radial 8.0 ML_atomicEnergy 0 ML_atomicenergy {} ML_energyscaling {average energy of training data} ML_handleOverflow 1 ML_heatFlux 0 ML_lmax 3 ML_nMLFFstepsmin {} ML_nbasisfunct_angular 8 ML_nbasisfunct_radial 12 ML_nconfigstemp 5 ML_nrefconfigsmax {} ML_nstructuremax {} ML_output_frequency 1 ML_pair-correlation 1 ML_thresholdconfigfactor 0.6 ML_thresholdfactor {} ML_thresholdforceserror 0.002 ML_thresholdsparsification {} ML_thresholdupdate automatic ML_thresholdupdatefactor 1.0 ML_weight_energy 1.0 ML_weight_forces 1.0 ML_weight_radial 0.1 ML_weight_stress 1.0 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 {for GPUs} 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 200 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 14 Si 1 H 6 C}} potentials_version {Version 54} 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 refit_MLFF {for fast running applications} 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.finalsystem {@Title Untitled @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Name string {{}} Site int 1 WyckoffPosition int -1 @end @data 8 {} {0.461663979834 0.176042416636 0.44812391672} O1 1 1 14 {} {0.299844318785 0.175565709404 0.476389180848} Si1 2 1 14 {} {0.607414837664 0.244718155801 0.481087272251} Si2 3 1 8 {} {0.589046986143 0.387753845933 0.559764714994} O2 4 1 8 {} {0.25027313489 0.316383818546 0.544713251577} O3 5 1 14 {} {0.26770555888 0.40479518354 0.684329129007} Si3 6 1 14 {} {0.519381640128 0.53721780209 0.540126208937} Si4 7 1 1 {} {0.269137260895 0.0619060723991 0.56818627084} H1 8 1 1 {} {0.229706022269 0.161260057266 0.346265700671} H2 9 1 1 {} {0.676823989679 0.266378980821 0.351059457153} H3 10 1 1 {} {0.684595323899 0.154627867569 0.570577245545} H4 11 1 1 {} {0.130891908816 0.44206067177 0.730538821238} H5 12 1 1 {} {0.333325670195 0.319401568023 0.788183055329} H6 13 1 1 {} {0.475222047189 0.552421209115 0.397977143179} H7 14 1 1 {} {0.624391270863 0.638880083345 0.569907688842} H8 15 1 1 {} {0.529285044881 0.868575689963 0.631959979716} H10 16 1 6 {} {0.371917989835 0.557461887879 0.653971916661} C2 17 1 1 {} {0.469481381045 0.914054053515 0.631071380602} H12 18 1 1 {} {0.406524606782 0.593505278085 0.75239635092} H13 19 1 1 {} {0.308288847328 0.637108028301 0.611637924971} H14 20 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} {10 10 10 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10 0 0} {0 10 0} {0 0 10}} {{0.1 0 0} {0 0.1 0} {0 0 0.1}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 1 0 0 0 2 0 0 0 3 2 0 0 4 1 0 0 5 4 0 0 6 3 0 0 7 1 0 0 8 1 0 0 9 2 0 0 10 2 0 0 11 5 0 0 12 5 0 0 13 6 0 0 14 6 0 0 18 16 0 0 19 16 0 0 16 5 0 0 17 15 0 0 16 6 0 0 @end @Columns Bond AsymmetricBond reference AsymmetricBond Atom1 reference Atom Atom2 reference Atom CellOffset2 int {{0 0 0}} Key int 0 @end @data 0 0 1 {0 0 0} 0 1 0 2 {0 0 0} 0 2 2 3 {0 0 0} 0 3 1 4 {0 0 0} 0 4 4 5 {0 0 0} 0 5 3 6 {0 0 0} 0 6 1 7 {0 0 0} 0 7 1 8 {0 0 0} 0 8 2 9 {0 0 0} 0 9 2 10 {0 0 0} 0 10 5 11 {0 0 0} 0 11 5 12 {0 0 0} 0 12 6 13 {0 0 0} 0 13 6 14 {0 0 0} 0 14 16 18 {0 0 0} 0 15 16 19 {0 0 0} 0 16 5 16 {0 0 0} 0 17 15 17 {0 0 0} 0 18 6 16 {0 0 0} 0 @end @Columns Subset Color string {{#65d9f0}} Criteria string {{}} DisplayLine int 0 IeqJ int 1 IgtJ int 0 IltJ int 0 Length int 1 Name string {{}} Table string {{}} Type string atom UseColor int 0 @end @data @end}