======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: -4.6334992999999995 6.5527562000000001 -8.0254566199999999 -9.2669986199999990 -6.5527562000000001 -2.0200000001580065E-006 -4.6334992999999995 6.5527562000000001 8.0254566199999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.350 11.350 11.350 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: -3.5969925467998126E-002 -7.1939869043194674E-002 -3.5969943575196547E-002 5.0869186239979200E-002 -5.0869179728330820E-002 5.0869173436253773E-002 -6.2301750999932508E-002 0.0000000000000000 6.2301750999932508E-002 In SUPER-cell, number of atoms: 64 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps ['Ge'] elements: ['Ge'] counts: [64] solid atom IDs: 1:64 liquid atom IDs: 65:128 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -982.354667 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 5703.384760 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -4322.148810 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 6491.850779 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -2048.402210 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 4953.334336 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8275.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8266.7864716044405 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 2744.798196 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 506.77 K Uncertainty = 3014.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3012.8541575109375 500 1 0 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1761.644503 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 635.44 K Uncertainty = 2999.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 635.43862111999988 3001.5380839386034 500 1 0 1 625 1 0 1 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -272.039734 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 2442.124129 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1141.973174 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 3192.181200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 4335.811250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 2266.528670 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 2 | 2 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 749.25 K Uncertainty = 1611.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 749.24790297499999 1616.4393606859035 500 1 0 1 625 4 0 4 750 2 2 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 5109.004850 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -3349.459939 Converged! Now running full trajectory... Completed! ============================== 875, 875, 1 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 2 | 2 | 4 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 798.36 K Uncertainty = 144.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 798.73294795476863 144.84414081104430 500 1 0 1 625 4 0 4 750 2 2 4 875 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = -5033.226330 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 2 Current scale = 1.0050000000000001 Pressure = -474.224744 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = -863.420620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = -1005.535379 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 2 | 2 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 748.99 K Uncertainty = 34.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 749.03003687417197 34.207582328409167 500 1 0 1 625 4 0 4 750 2 2 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 749.03003687417197 34.207582328409167 possibilities: current fit 0 749.03003687417197 34.207582328409167 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------ 1000/1 -4.175771 0.128099 998.821033 23.669006 1903.080815 0.00000223 up 5.510e-05 P1 (1) 1500/1 -4.008595 0.193433 1508.244980 24.183335 882.720255 -0.00000256 down 1.810e-04 P1 (1) 2000/1 -3.955387 0.259813 2025.830605 25.641181 523.984716 0.00000170 up 3.470e-04 P1 (1) 500/1 -4.343653 0.064275 501.169415 24.354883 -338.355045 -0.00000417 down 6.870e-07 P1 (1) 625/1 -4.334366 0.080391 626.832324 24.424958 -2553.834992 -0.00000691 down 5.450e-07 P1 (1) 625/2 -4.328309 0.081363 634.410880 24.496482 -4941.624472 -0.00000588 down 2.200e-06 P1 (1) 625/3 -4.369890 0.081111 632.442615 24.467495 -4232.390537 -0.00001660 down 2.760e-07 P1 (1) 625/4 -4.370555 0.082627 644.263825 24.596569 -3904.577215 -0.00001260 down 1.470e-06 P1 (1) 750/1 -4.344411 0.102623 800.176651 24.479922 -3074.593077 -0.00001779 down 5.510e-06 P1 (1) 750/2 -4.395742 0.098670 769.352579 24.370041 -253.456546 -0.00002403 down 1.980e-06 P1 (1) 750/3 -4.275657 0.097505 760.272915 24.135827 -1821.009889 -0.00000690 down 7.320e-06 P1 (1) 750/4 -4.299063 0.097883 763.217542 24.075136 973.583513 -0.00000699 down 2.240e-06 P1 (1) 875/1 -4.233155 0.112584 877.842636 23.731587 4432.354001 -0.00000482 down 1.510e-05 P1 (1) 875/2 -4.193947 0.113256 883.087270 23.713088 1315.118166 0.00000200 up 2.900e-05 P1 (1) 875/3 -4.255118 0.115349 899.404918 23.950421 2662.757320 -0.00000783 down 1.500e-05 P1 (1) 875/4 -4.234309 0.113003 881.114857 23.939796 -32.394658 -0.00000174 down 1.350e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 2 | 2 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 748.97 K Uncertainty = 34.28 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/ca988aa7-bcbd-47eb-b563-c6100b4fa330/Ge2/Dir_lammps/cost_table.out Collected 36 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 36 Total wall time = 1:27:23 Total seconds = 5243 Total GPU hours = 1.46 ==================================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 748.9741868249516 STD_LMP = 34.276875139701886 SOLID (PBE present only): lammps_poteng_eV_per_atom = -4.35825586 PBE_energy_eV_per_atom = -4.32958862 N_solid_PBE = 6 SEM_lammps_solid_PBE = 1.55065514e-02 eV/atom SEM_PBE_solid = 1.54055919e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -4.27043025 PBE_energy_eV_per_atom = -4.24508789 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 2.88170904e-02 eV/atom SEM_PBE_liquid = 2.84114357e-02 eV/atom DH_LMP_raw_PBE = 0.08782561 eV/atom DH_LMP_PBE = 0.09896358 eV/atom DH_PBE = 0.09563869 eV/atom STD_DH_LMP_PBE = 3.27242698e-02 eV/atom STD_DH_PBE = 3.23193741e-02 eV/atom COV_DH_PBE_LMP = 1.05641184e-03 (eV/atom)^2 Cp_solid_PBE = -4.45518750e-05 eV/atom/K Cp_liquid_PBE = 8.50846250e-04 eV/atom/K Cp_avg_PBE = -6.68278125e-05 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.08450072 eV/atom MT_PBE = 723.81083924 K STD_PBE = 35.49000357 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 748.9741868249516 STD_LMP = 34.276875139701886 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -4.35825586 R2SCAN_energy_eV_per_atom = -13.65448396 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 1.55065514e-02 eV/atom SEM_R2SCAN_solid = 2.07304374e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -4.27043025 R2SCAN_energy_eV_per_atom = -13.53851777 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 2.88170904e-02 eV/atom SEM_R2SCAN_liquid = 3.90206682e-02 eV/atom DH_LMP_raw_R2SCAN = 0.08782561 eV/atom DH_LMP_R2SCAN = 0.09896358 eV/atom DH_R2SCAN = 0.12710415 eV/atom STD_DH_LMP_R2SCAN = 3.27242698e-02 eV/atom STD_DH_R2SCAN = 4.41855585e-02 eV/atom COV_DH_R2SCAN_LMP = 1.44153243e-03 (eV/atom)^2 Cp_solid_R2SCAN = -4.45518750e-05 eV/atom/K Cp_liquid_R2SCAN = 8.50846250e-04 eV/atom/K Cp_avg_R2SCAN = -6.68278125e-05 eV/atom/K DeltaT_R2SCAN = 166.67 K DH_raw_R2SCAN = 0.11596618 eV/atom MT_R2SCAN = 961.94710342 K STD_R2SCAN = 53.41192990 K === DFT corrections end ===