job.id 43 job.name {3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)} job.description { } job.status pending job.submitted {2024-09-29 00:00:22} job.started {0000-00-00 00:00:00} job.finished {0000-00-00 00:00:00} job.queue 7 job.errormsg {} job.pid 0 job.userid 1 job.priority 5 job.jobserverid 2 data.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 1 priority 5 _protocol_id_ 0 _protocol_pid_ 0 _version_ 1.1 context {} user user} 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 ::system39 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 {} 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 8 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 {3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (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 {1 1 1} ActualKSpacings {0.209 0.314 0.419} 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 1 HF_nk2_base 1 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} 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 7 N}} 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.vaspDimeroptions {ACFDT-RPARmode 0 ACFDT-RPAmode 0 ActualKMesh {1 1 1} ActualKSpacings {0.209 0.314 0.419} 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 1 HF_nk2_base 1 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} 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 7 N}} 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.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 6 {} {0.34742389088 0.564717166636 0.42135389819} C1 1 1 14 {} {0.328387405735 0.531714615202 0.532409905089} Si1 2 1 14 {} {0.402665569741 0.606834137988 0.417168803248} Si2 3 1 8 {} {0.331626602996 0.591986809695 0.607675695323} O1 4 1 8 {} {0.275466374836 0.509725986516 0.524474627289} O2 5 1 6 {} {0.360021317359 0.455749209662 0.567804262455} C2 6 1 6 {} {0.451736460974 0.549234098804 0.410893084163} C3 7 1 8 {} {0.404263102884 0.651256093615 0.512264879303} O3 8 1 8 {} {0.402986074388 0.657722592547 0.329382143721} O4 9 1 14 {} {0.223137150294 0.515340520348 0.555082712872} Si3 10 1 7 {} {0.203486590884 0.436619313312 0.586515819994} N1 11 1 14 {} {0.167450296436 0.432263850905 0.678360437792} Si4 12 1 14 {} {0.219091698417 0.366607577702 0.522580929141} Si5 13 1 7 {} {0.220309920912 0.37897374253 0.408963702289} N2 14 1 7 {} {0.119943869718 0.48059912706 0.6711789354} N3 15 1 1 {} {0.346975699244 0.524284535958 0.371320320438} H1 16 1 1 {} {0.322491582247 0.601889767898 0.399355098777} H2 17 1 1 {} {0.355413749247 0.624119451069 0.594619293948} H3 18 1 1 {} {0.356700712323 0.414751191576 0.519306158673} H4 19 1 1 {} {0.347346817858 0.437692395302 0.632308150279} H5 20 1 1 {} {0.39573351825 0.466726507305 0.576097677227} H6 21 1 1 {} {0.483516798263 0.576882890647 0.410118324752} H7 22 1 1 {} {0.450310387699 0.518644053743 0.349921469359} H8 23 1 1 {} {0.452700947551 0.515072541067 0.468324014767} H9 24 1 1 {} {0.42952092308 0.680560645139 0.522551788388} H10 25 1 1 {} {0.431328207882 0.666532168412 0.300611137284} H11 26 1 1 {} {0.217347945801 0.560984256404 0.633097694537} H12 27 1 1 {} {0.197611619934 0.541882931997 0.477386471202} H13 28 1 1 {} {0.154558578833 0.360568564246 0.686493276426} H14 29 1 1 {} {0.190485984583 0.456602817968 0.760261086298} H15 30 1 1 {} {0.265017055438 0.344918899956 0.547489854949} H16 31 1 1 {} {0.185957225025 0.31318973999 0.542854639601} H17 32 1 1 {} {0.246743069074 0.402975434551 0.381024302282} H18 33 1 1 {} {0.191834708521 0.389639345155 0.374956965823} H19 34 1 1 {} {0.119745756947 0.528185138126 0.69496089773} H20 35 1 1 {} {0.0972702447396 0.47466429377 0.621415370005} H21 36 1 6 {} {0.594537498193 0.317941145828 0.31051123343} C4 37 1 14 {} {0.589761212087 0.351510671754 0.427492487103} Si6 38 1 14 {} {0.578586583816 0.228854752466 0.292601879307} Si7 39 1 8 {} {0.618387301775 0.302437568032 0.495518732759} O5 40 1 8 {} {0.612409057611 0.426546449761 0.432518113507} O6 41 1 6 {} {0.530504994599 0.360210041888 0.464125992605} C5 42 1 6 {} {0.517684321959 0.218250548276 0.268962421997} C6 43 1 8 {} {0.593868376118 0.190223705845 0.386874129358} O7 44 1 8 {} {0.608304547367 0.19185878201 0.212713504374} O8 45 1 14 {} {0.65613827689 0.471395199102 0.461168662272} Si8 46 1 7 {} {0.640645067014 0.552476183535 0.488248360617} N4 47 1 14 {} {0.64689077107 0.580022069987 0.598544831656} Si9 48 1 14 {} {0.616758781461 0.606130250107 0.408759139536} Si10 49 1 7 {} {0.627747906779 0.587088369836 0.299185026641} N5 50 1 7 {} {0.699916050679 0.599837917691 0.634704529623} N6 51 1 1 {} {0.575122091173 0.34970968129 0.264568875915} H22 52 1 1 {} {0.629864926394 0.323087334104 0.290921668101} H23 53 1 1 {} {0.616836243643 0.255297472755 0.478035574742} H24 54 1 1 {} {0.511389795651 0.393186086391 0.419569700112} H25 55 1 1 {} {0.529290690184 0.381690209639 0.531643493928} H26 56 1 1 {} {0.513718330528 0.311301348045 0.466508781897} H27 57 1 1 {} {0.508347564081 0.16514767003 0.264305643507} H28 58 1 1 {} {0.508454034791 0.242433632136 0.205585976107} H29 59 1 1 {} {0.497261907136 0.241179925181 0.321689325674} H30 60 1 1 {} {0.596524758917 0.141877153485 0.384627288463} H31 61 1 1 {} {0.595095414805 0.187847413242 0.153993422158} H32 62 1 1 {} {0.678144672482 0.442580341516 0.541813759469} H33 63 1 1 {} {0.687871494044 0.470966016115 0.384525078056} H34 64 1 1 {} {0.619620036515 0.642283071547 0.605352412071} H35 65 1 1 {} {0.630765358809 0.527110644219 0.660579946346} H36 66 1 1 {} {0.567022777708 0.605215592711 0.416942841902} H37 67 1 1 {} {0.633687613891 0.674905988046 0.427466872735} H38 68 1 1 {} {0.611493850822 0.548340475042 0.269667912515} H39 69 1 1 {} {0.659430280044 0.590396679865 0.275373404447} H40 70 1 1 {} {0.721281542905 0.562682348296 0.652760714344} H41 71 1 1 {} {0.716859976818 0.638991176927 0.607640743399} H42 72 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} {30 20 15 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{30 0 0} {0 20 0} {0 0 15}} {{0.0333333333333 0 0} {0 0.05 0} {0 0 0.0666666666667}} @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 1 0 0 4 1 0 0 5 1 0 0 6 2 0 0 7 2 0 0 8 2 0 0 9 4 0 0 10 9 0 0 11 10 0 0 12 10 0 0 13 12 0 0 14 11 0 0 15 0 0 0 16 0 0 0 17 3 0 0 18 5 0 0 19 5 0 0 20 5 0 0 21 6 0 0 22 6 0 0 23 6 0 0 24 7 0 0 25 8 0 0 26 9 0 0 27 9 0 0 28 11 0 0 29 11 0 0 30 12 0 0 31 12 0 0 32 13 0 0 33 13 0 0 34 14 0 0 35 14 0 0 37 36 0 0 38 36 0 0 39 37 0 0 40 37 0 0 41 37 0 0 42 38 0 0 43 38 0 0 44 38 0 0 45 40 0 0 46 45 0 0 47 46 0 0 48 46 0 0 49 48 0 0 50 47 0 0 51 36 0 0 52 36 0 0 53 39 0 0 54 41 0 0 55 41 0 0 56 41 0 0 57 42 0 0 58 42 0 0 59 42 0 0 60 43 0 0 61 44 0 0 62 45 0 0 63 45 0 0 64 47 0 0 65 47 0 0 66 48 0 0 67 48 0 0 68 49 0 0 69 49 0 0 70 50 0 0 71 50 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 1 3 {0 0 0} 0 3 1 4 {0 0 0} 0 4 1 5 {0 0 0} 0 5 2 6 {0 0 0} 0 6 2 7 {0 0 0} 0 7 2 8 {0 0 0} 0 8 4 9 {0 0 0} 0 9 9 10 {0 0 0} 0 10 10 11 {0 0 0} 0 11 10 12 {0 0 0} 0 12 12 13 {0 0 0} 0 13 11 14 {0 0 0} 0 14 0 15 {0 0 0} 0 15 0 16 {0 0 0} 0 16 3 17 {0 0 0} 0 17 5 18 {0 0 0} 0 18 5 19 {0 0 0} 0 19 5 20 {0 0 0} 0 20 6 21 {0 0 0} 0 21 6 22 {0 0 0} 0 22 6 23 {0 0 0} 0 23 7 24 {0 0 0} 0 24 8 25 {0 0 0} 0 25 9 26 {0 0 0} 0 26 9 27 {0 0 0} 0 27 11 28 {0 0 0} 0 28 11 29 {0 0 0} 0 29 12 30 {0 0 0} 0 30 12 31 {0 0 0} 0 31 13 32 {0 0 0} 0 32 13 33 {0 0 0} 0 33 14 34 {0 0 0} 0 34 14 35 {0 0 0} 0 35 36 37 {0 0 0} 0 36 36 38 {0 0 0} 0 37 37 39 {0 0 0} 0 38 37 40 {0 0 0} 0 39 37 41 {0 0 0} 0 40 38 42 {0 0 0} 0 41 38 43 {0 0 0} 0 42 38 44 {0 0 0} 0 43 40 45 {0 0 0} 0 44 45 46 {0 0 0} 0 45 46 47 {0 0 0} 0 46 46 48 {0 0 0} 0 47 48 49 {0 0 0} 0 48 47 50 {0 0 0} 0 49 36 51 {0 0 0} 0 50 36 52 {0 0 0} 0 51 39 53 {0 0 0} 0 52 41 54 {0 0 0} 0 53 41 55 {0 0 0} 0 54 41 56 {0 0 0} 0 55 42 57 {0 0 0} 0 56 42 58 {0 0 0} 0 57 42 59 {0 0 0} 0 58 43 60 {0 0 0} 0 59 44 61 {0 0 0} 0 60 45 62 {0 0 0} 0 61 45 63 {0 0 0} 0 62 47 64 {0 0 0} 0 63 47 65 {0 0 0} 0 64 48 66 {0 0 0} 0 65 48 67 {0 0 0} 0 66 49 68 {0 0 0} 0 67 49 69 {0 0 0} 0 68 50 70 {0 0 0} 0 69 50 71 {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.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 6 {} {0.34742389088 0.564717166636 0.42135389819} C1 1 1 14 {} {0.328387405735 0.531714615202 0.532409905089} Si1 2 1 14 {} {0.402665569741 0.606834137988 0.417168803248} Si2 3 1 8 {} {0.331626602996 0.591986809695 0.607675695323} O1 4 1 8 {} {0.275466374836 0.509725986516 0.524474627289} O2 5 1 6 {} {0.360021317359 0.455749209662 0.567804262455} C2 6 1 6 {} {0.451736460974 0.549234098804 0.410893084163} C3 7 1 8 {} {0.404263102884 0.651256093615 0.512264879303} O3 8 1 8 {} {0.402986074388 0.657722592547 0.329382143721} O4 9 1 14 {} {0.223137150294 0.515340520348 0.555082712872} Si3 10 1 7 {} {0.203486590884 0.436619313312 0.586515819994} N1 11 1 14 {} {0.167450296436 0.432263850905 0.678360437792} Si4 12 1 14 {} {0.219091698417 0.366607577702 0.522580929141} Si5 13 1 7 {} {0.220309920912 0.37897374253 0.408963702289} N2 14 1 7 {} {0.119943869718 0.48059912706 0.6711789354} N3 15 1 1 {} {0.346975699244 0.524284535958 0.371320320438} H1 16 1 1 {} {0.322491582247 0.601889767898 0.399355098777} H2 17 1 1 {} {0.355413749247 0.624119451069 0.594619293948} H3 18 1 1 {} {0.356700712323 0.414751191576 0.519306158673} H4 19 1 1 {} {0.347346817858 0.437692395302 0.632308150279} H5 20 1 1 {} {0.39573351825 0.466726507305 0.576097677227} H6 21 1 1 {} {0.483516798263 0.576882890647 0.410118324752} H7 22 1 1 {} {0.450310387699 0.518644053743 0.349921469359} H8 23 1 1 {} {0.452700947551 0.515072541067 0.468324014767} H9 24 1 1 {} {0.42952092308 0.680560645139 0.522551788388} H10 25 1 1 {} {0.431328207882 0.666532168412 0.300611137284} H11 26 1 1 {} {0.217347945801 0.560984256404 0.633097694537} H12 27 1 1 {} {0.197611619934 0.541882931997 0.477386471202} H13 28 1 1 {} {0.154558578833 0.360568564246 0.686493276426} H14 29 1 1 {} {0.190485984583 0.456602817968 0.760261086298} H15 30 1 1 {} {0.265017055438 0.344918899956 0.547489854949} H16 31 1 1 {} {0.185957225025 0.31318973999 0.542854639601} H17 32 1 1 {} {0.246743069074 0.402975434551 0.381024302282} H18 33 1 1 {} {0.191834708521 0.389639345155 0.374956965823} H19 34 1 1 {} {0.119745756947 0.528185138126 0.69496089773} H20 35 1 1 {} {0.0972702447396 0.47466429377 0.621415370005} H21 36 1 6 {} {0.561396756706 0.404634486057 0.305690891236} C4 37 1 14 {} {0.5566204706 0.438204011983 0.422672144909} Si6 38 1 14 {} {0.545445842329 0.315548092695 0.287781537113} Si7 39 1 8 {} {0.585246560288 0.389130908261 0.490698390565} O5 40 1 8 {} {0.579268316124 0.51323978999 0.427697771313} O6 41 1 6 {} {0.497364253112 0.446903382117 0.459305650411} C5 42 1 6 {} {0.484543580472 0.304943888505 0.264142079803} C6 43 1 8 {} {0.560727634631 0.276917046074 0.382053787164} O7 44 1 8 {} {0.57516380588 0.278552122239 0.20789316218} O8 45 1 14 {} {0.622997535403 0.558088539331 0.456348320078} Si8 46 1 7 {} {0.607504325527 0.639169523764 0.483428018423} N4 47 1 14 {} {0.613750029583 0.666715410216 0.593724489462} Si9 48 1 14 {} {0.583618039974 0.692823590336 0.403938797342} Si10 49 1 7 {} {0.594607165292 0.673781710065 0.294364684447} N5 50 1 7 {} {0.666775309192 0.68653125792 0.629884187429} N6 51 1 1 {} {0.541981349686 0.436403021519 0.259748533721} H22 52 1 1 {} {0.596724184907 0.409780674333 0.286101325907} H23 53 1 1 {} {0.583695502156 0.341990812984 0.473215232548} H24 54 1 1 {} {0.478249054164 0.47987942662 0.414749357918} H25 55 1 1 {} {0.496149948697 0.468383549868 0.526823151734} H26 56 1 1 {} {0.480577589041 0.397994688274 0.461688439703} H27 57 1 1 {} {0.475206822594 0.251841010259 0.259485301313} H28 58 1 1 {} {0.475313293304 0.329126972365 0.200765633913} H29 59 1 1 {} {0.464121165649 0.32787326541 0.31686898348} H30 60 1 1 {} {0.56338401743 0.228570493714 0.379806946269} H31 61 1 1 {} {0.561954673318 0.274540753471 0.149173079964} H32 62 1 1 {} {0.645003930995 0.529273681745 0.536993417275} H33 63 1 1 {} {0.654730752557 0.557659356344 0.379704735862} H34 64 1 1 {} {0.586479295028 0.728976411776 0.600532069877} H35 65 1 1 {} {0.597624617322 0.613803984448 0.655759604152} H36 66 1 1 {} {0.533882036221 0.69190893294 0.412122499708} H37 67 1 1 {} {0.600546872404 0.761599328275 0.422646530541} H38 68 1 1 {} {0.578353109335 0.635033815271 0.264847570321} H39 69 1 1 {} {0.626289538557 0.677090020094 0.270553062253} H40 70 1 1 {} {0.688140801418 0.649375688525 0.64794037215} H41 71 1 1 {} {0.683719235331 0.725684517156 0.602820401205} H42 72 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} {30 20 15 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{30 0 0} {0 20 0} {0 0 15}} {{0.0333333333333 0 0} {0 0.05 0} {0 0 0.0666666666667}} @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 1 0 0 4 1 0 0 5 1 0 0 6 2 0 0 7 2 0 0 8 2 0 0 9 4 0 0 10 9 0 0 11 10 0 0 12 10 0 0 13 12 0 0 14 11 0 0 15 0 0 0 16 0 0 0 17 3 0 0 18 5 0 0 19 5 0 0 20 5 0 0 21 6 0 0 22 6 0 0 23 6 0 0 24 7 0 0 25 8 0 0 26 9 0 0 27 9 0 0 28 11 0 0 29 11 0 0 30 12 0 0 31 12 0 0 32 13 0 0 33 13 0 0 34 14 0 0 35 14 0 0 37 36 0 0 38 36 0 0 39 37 0 0 40 37 0 0 41 37 0 0 42 38 0 0 43 38 0 0 44 38 0 0 45 40 0 0 46 45 0 0 47 46 0 0 48 46 0 0 49 48 0 0 50 47 0 0 51 36 0 0 52 36 0 0 53 39 0 0 54 41 0 0 55 41 0 0 56 41 0 0 57 42 0 0 58 42 0 0 59 42 0 0 60 43 0 0 61 44 0 0 62 45 0 0 63 45 0 0 64 47 0 0 65 47 0 0 66 48 0 0 67 48 0 0 68 49 0 0 69 49 0 0 70 50 0 0 71 50 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 1 3 {0 0 0} 0 3 1 4 {0 0 0} 0 4 1 5 {0 0 0} 0 5 2 6 {0 0 0} 0 6 2 7 {0 0 0} 0 7 2 8 {0 0 0} 0 8 4 9 {0 0 0} 0 9 9 10 {0 0 0} 0 10 10 11 {0 0 0} 0 11 10 12 {0 0 0} 0 12 12 13 {0 0 0} 0 13 11 14 {0 0 0} 0 14 0 15 {0 0 0} 0 15 0 16 {0 0 0} 0 16 3 17 {0 0 0} 0 17 5 18 {0 0 0} 0 18 5 19 {0 0 0} 0 19 5 20 {0 0 0} 0 20 6 21 {0 0 0} 0 21 6 22 {0 0 0} 0 22 6 23 {0 0 0} 0 23 7 24 {0 0 0} 0 24 8 25 {0 0 0} 0 25 9 26 {0 0 0} 0 26 9 27 {0 0 0} 0 27 11 28 {0 0 0} 0 28 11 29 {0 0 0} 0 29 12 30 {0 0 0} 0 30 12 31 {0 0 0} 0 31 13 32 {0 0 0} 0 32 13 33 {0 0 0} 0 33 14 34 {0 0 0} 0 34 14 35 {0 0 0} 0 35 36 37 {0 0 0} 0 36 36 38 {0 0 0} 0 37 37 39 {0 0 0} 0 38 37 40 {0 0 0} 0 39 37 41 {0 0 0} 0 40 38 42 {0 0 0} 0 41 38 43 {0 0 0} 0 42 38 44 {0 0 0} 0 43 40 45 {0 0 0} 0 44 45 46 {0 0 0} 0 45 46 47 {0 0 0} 0 46 46 48 {0 0 0} 0 47 48 49 {0 0 0} 0 48 47 50 {0 0 0} 0 49 36 51 {0 0 0} 0 50 36 52 {0 0 0} 0 51 39 53 {0 0 0} 0 52 41 54 {0 0 0} 0 53 41 55 {0 0 0} 0 54 41 56 {0 0 0} 0 55 42 57 {0 0 0} 0 56 42 58 {0 0 0} 0 57 42 59 {0 0 0} 0 58 43 60 {0 0 0} 0 59 44 61 {0 0 0} 0 60 45 62 {0 0 0} 0 61 45 63 {0 0 0} 0 62 47 64 {0 0 0} 0 63 47 65 {0 0 0} 0 64 48 66 {0 0 0} 0 65 48 67 {0 0 0} 0 66 49 68 {0 0 0} 0 67 49 69 {0 0 0} 0 68 50 70 {0 0 0} 0 69 50 71 {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} job.status running job.started {2024-09-29 00:00:22} job.pid 12372 job.status finished job.finished {2024-09-29 02:32:16}