job.id 1011 job.name {(Electronics) (GeSi)4 1010 final} job.description {Electronics calculation on (GeSi)„ (P1) ~ Si substitution draw 0 -- Job 1010 final: (GeSi)4 modify job 998 ---- } job.status pending job.submitted {2025-07-23 23:57:53} job.started {0000-00-00 00:00:00} job.finished {0000-00-00 00:00:00} job.queue 17 job.errormsg {} job.pid 0 job.userid 1 job.priority 5 job.jobserverid 2 data.joboptions {_protocol_type_ JobControl _description_ {} passwd {} _name_ {} nproc 4 priority 5 _protocol_id_ 0 _protocol_pid_ 0 _version_ 1.1 context {} user user} data.script {set MedeADb C:/MD_3.10.0/Databases/MedeA.db # # Basic script for running electronics calculations # proc task {args} { set n [llength $args] if {$n == 0} return set cmd [lindex $args 0] switch $cmd { snapshot { if {$n > 1} { puts [lindex $args 1] } } } } package require database namespace eval ::MD {} puts "Opening the database" # # Hmmm. An issue with SQL Server and MySql databases here # Need to try both! # openMedeADb $MedeADb package require ElectronicAnalysis package require Options # Drop the priority # if {[catch { # package require WinUtil # ::WinUtil::priority low # } msg]} { # puts "Unable to lower priority: $msg" # } set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND item = 'electronicanalysisoptions'"] 0]] ::ElectronicAnalysis::Options electronicanalysisoptions eval electronicanalysisoptions update $tmp package require system set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND item = 'system'"] 0]] System system -data $tmp set calculation [electronicanalysisoptions get calculation] switch $calculation { {Fermi surface} { set action [electronicanalysisoptions get action] if {$action == "Calculate Fermi surface only"} {set action "Run all"} switch $action { {Run all} { package require Simulation set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND item = 'simulationoptions'"] 0]] Simulation::Options simulationoptions eval simulationoptions update $tmp set engine [electronicanalysisoptions get engine] switch $engine { VASP6 { package require VASP6Batch set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND item = 'vaspoptions'"] 0]] ::VASP6::Options vaspoptions eval vaspoptions update $tmp new VASP6::Batch VASP -options vaspoptions -system system -simulationoptions simulationoptions -electronicanalysisoptions electronicanalysisoptions $VASP ElectronicAnalysis } VASP53 { package require VASP53Batch set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND item = 'vaspoptions'"] 0]] ::VASP53::Options vaspoptions eval vaspoptions update $tmp new VASP53::Batch VASP -options vaspoptions -system system -simulationoptions simulationoptions -electronicanalysisoptions electronicanalysisoptions $VASP ElectronicAnalysis } VASP52 { package require VASP52Batch set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND item = 'vaspoptions'"] 0]] ::VASP52::Options vaspoptions eval vaspoptions update $tmp new VASP52::Batch VASP -options vaspoptions -system system -simulationoptions simulationoptions -electronicanalysisoptions electronicanalysisoptions $VASP ElectronicAnalysis } VASP46 { package require VAMPBatch set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND item = 'vaspoptions'"] 0]] ::VAMP::Options vaspoptions eval vaspoptions update $tmp new VAMP::Batch VASP -options vaspoptions -system system -simulationoptions simulationoptions -electronicanalysisoptions electronicanalysisoptions $VASP ElectronicAnalysis } VASP44 { package require VASPBatch set tmp [join [lindex [db "SELECT value FROM data WHERE job = $::job::id AND item = 'vaspoptions'"] 0]] ::VASP::Options vaspoptions eval vaspoptions update $tmp new VASP::Batch VASP -options vaspoptions -system system -simulationoptions simulationoptions -electronicanalysisoptions electronicanalysisoptions $VASP ElectronicAnalysis } } } {Recalculate electronic transport} { new ElectronicAnalysis::Batch EAeex -system system -options electronicanalysisoptions $EAeex runBoltzTraP "NOCALC" 0 0 } } } default { error "Cannot handle the calculation '$calculation'!" } } task snapshot "All done! Successful completion of the Electronics job." } data.electronicanalysisoptions {ActualKMesh {13 13 13} ActualKSpacings {0.087 0.087 0.087} 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 {} _description_ {} _name_ {} _protocol_id_ 0 _protocol_pid_ 0 _protocol_type_ ElectronicAnalysis _version_ 1.0 action {Run all} bandGap {} calculation {Fermi surface} description {Electronics calculation on (GeSi)„ (P1) ~ Si substitution draw 0 -- Job 1010 final: (GeSi)4 modify job 998 } energyIncr 0.007 energyRange 0.4 engine VASP6 fermi_Gshift 0 fermi_kInputmode {set spacing between k-points} fermi_kSpacing 0.1 fermi_nkodd 1 fermi_nkx 25 fermi_nkxmult 1 fermi_nky 25 fermi_nkymult 1 fermi_nkz 25 fermi_nkzmult 1 functional {Density functional} idebug 0 integration {Tetrahedron method} isetfermi 0 lpfac 3 muRange 2.0 nPointsPerTask 25 restart {} shiftEFermi 0.0 summary {(Electronics) (GeSi)4 1010 final} symmetryReduction 1 tempMax 3000 tempStep 50} data.vaspoptions {ACFDT-RPARmode 0 ACFDT-RPAmode 0 ActualKMesh {3 3 3} ActualKSpacings {0.375 0.375 0.375} 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 3 HF_nk2_base 3 HF_nk3_base 3 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 310.294 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 {Reciprocal 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 {32 {Ge d} 14 Si}} 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 {(Electronics) (GeSi)4 1010 final} 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.system {@Title Si substitution draw 0 @Columns AsymmetricAtom AtomicNumber int 0 Connections string {{}} Fractional double {{0.0 0.0 0.0}} Mass double 0.0 Name string {{}} Site int 1 WyckoffPosition int -1 @end @data 14 {} {0.368517218415 0.375 0.375} 28.0855 Si1 1 1 32 {} {0.625 0.618464582291 0.625} 72.609999999999999 Ge1 2 1 32 {} {0.368464582291 0.875 0.875} 72.609999999999999 Ge3 3 1 32 {} {0.625 0.131535417709 0.125} 72.609999999999999 Ge2 4 1 14 {} {0.881482781585 0.375 0.875} 28.0855 Si5 5 1 14 {} {0.125 0.618517218415 0.125} 28.0855 Si6 6 1 32 {} {0.881535417709 0.875 0.375} 72.609999999999999 Ge4 7 1 14 {} {0.125 0.131482781585 0.625} 28.0855 Si8 8 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} {5.58074686806 5.58074686806 5.58396907533 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{5.58074686806 0 0} {0 5.58074686806 0} {0 0 5.58396907533}} {{0.179187485769 0 0} {0 0.179187485769 0} {0 0 0.179084086339}} @end @Columns AsymmetricBond Atom1 reference AsymmetricAtom Atom2 reference AsymmetricAtom Key int 0 Order int 0 @end @data 1 0 0 0 2 1 0 0 3 2 0 0 5 2 0 0 7 2 0 0 3 0 0 0 4 3 0 0 6 3 0 0 4 1 0 0 5 4 0 0 7 4 0 0 5 0 0 0 6 5 0 0 6 1 0 0 7 6 0 0 7 0 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 1 0 {0 0 0} 0 1 2 1 {0 0 0} 0 2 2 3 {0 1 1} 0 3 2 5 {0 0 1} 0 4 2 7 {0 1 0} 0 5 3 0 {0 0 0} 0 6 4 3 {0 0 1} 0 7 6 3 {0 1 0} 0 8 4 1 {0 0 0} 0 9 4 5 {1 0 1} 0 10 4 7 {1 0 0} 0 11 5 0 {0 0 0} 0 12 6 5 {1 0 0} 0 13 6 1 {0 0 0} 0 14 6 7 {1 1 0} 0 15 7 0 {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 {2025-07-23 23:57:53} job.pid 539 job.status finished job.finished {2025-07-24 00:55:11}