======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 13.916855959999999 12.530714070000000 5.4259596600000002 0.0000000000000000 -4.6990206800000003 13.564899150000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.917 13.655 14.356 85.693 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 0.0000000000000000 6.9394700289626590E-002 -2.7757880115850633E-002 -0.0000000000000000 2.4039038413592433E-002 6.4104062823250471E-002 7.1855310055246133E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 92 184 total: 276 POSCAR_STRCT atoms = 276 Accepted radius = 14 with 276 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps ['Hf', 'B'] elements: ['Hf', 'B'] counts: [92, 184] solid atom IDs: 1:276 liquid atom IDs: 277:552 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 = 1408.650461 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 = 28118.038000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -35299.814300 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -4938.918300 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 26110.001400 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -35537.790000 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -5930.660770 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 29683.228300 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = 11637.505420 New scale = 1.0100000000000002 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 126862.198600 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 65457.513100 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 9833.960960 New scale = 1.0400000000000003 ============================== Iteration 4 Current scale = 1.0400000000000003 Pressure = -31626.262108 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 5 Current scale = 1.0350000000000004 Pressure = -23329.712293 New scale = 1.0300000000000005 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6623.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.9518280192060 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 83294.651900 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 40601.165400 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = 1225.490919 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10817.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10814.287068631975 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 58227.552400 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 15654.734320 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -21525.685430 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = -9494.302432 New scale = 1.0400000000000007 ============================== Iteration 5 Current scale = 1.0400000000000007 Pressure = 8848.035266 Step reduced to 0.0025 New scale = 1.0425000000000006 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10424.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10423.164124913865 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 4270.190460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 25.806420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 7984.594190 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = -34805.142740 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 3 Current scale = 1.0475000000000008 Pressure = -14910.123340 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = 2814.666431 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -4325.119100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -4596.551600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -8019.082428 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = 11423.362720 Step reduced to 0.0025 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 2381.732945861986 STD_LMP = 62.37229373867499 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 2381.732945861986 STD_LMP = 62.37229373867499 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end === Pressure = 14128.139910 New scale = 1.0500000000000005 ============================== Iteration 4 Current scale = 1.0500000000000005 Pressure = -2875.980960 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2402.54 K Uncertainty = 9537.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2402.5363368000003 9536.0918977093279 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 2 2 4 2800 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 2080.629290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 24828.268190 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -17733.121879 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = 3109.769950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 6723.483940 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -36694.373200 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = -23135.025920 New scale = 1.0350000000000008 ============================== Iteration 4 Current scale = 1.0350000000000008 Pressure = 7962.071130 Step reduced to 0.0025 New scale = 1.0375000000000008 ============================== Iteration 5 Current scale = 1.0375000000000008 Pressure = -2065.705420 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d51518dfcf/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2411.73 K Uncertainty = 151.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2411.7806592596266 151.23682823588092 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 0 4 4 current fit 1 2411.7806592596266 151.23682823588092 possibilities: current fit 0 2411.7806592596266 151.23682823588092 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 19003.302900 New scale = 1.0525000000000009 ============================== Iteration 2 Current scale = 1.0525000000000009 Pressure = -18061.575540 Step reduced to 0.005 New scale = 1.047500000000001 ============================== Iteration 3 Current scale = 1.047500000000001 Pressure = -11439.817726 New scale = 1.042500000000001 ============================== Iteration 4 Current scale = 1.042500000000001 Pressure = 12511.730030 Step reduced to 0.0025 New scale = 1.045000000000001 ============================== Iteration 5 Current scale = 1.045000000000001 Pressure = 9325.695010 New scale = 1.047500000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = -1525.365230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = -4642.817240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = -9686.402500 Step reduced to 0.005 New scale = 1.042500000000001 ============================== Iteration 2 Current scale = 1.042500000000001 Pressure = 12589.067980 Step reduced to 0.0025 New scale = 1.045000000000001 ============================== Iteration 3 Current scale = 1.045000000000001 Pressure = 3615.113480 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 10055.758790 New scale = 1.0525000000000009 ============================== Iteration 2 Current scale = 1.0525000000000009 Pressure = -35502.862100 Step reduced to 0.005 New scale = 1.047500000000001 ============================== Iteration 3 Current scale = 1.047500000000001 Pressure = -13691.685500 New scale = 1.042500000000001 ============================== Iteration 4 Current scale = 1.042500000000001 Pressure = 2209.235480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.042500000000001 ============================== Iteration 1 Current scale = 1.042500000000001 Pressure = 10287.254200 New scale = 1.052500000000001 ============================== Iteration 2 Current scale = 1.052500000000001 Pressure = -28666.974638 Step reduced to 0.005 New scale = 1.0475000000000012 ============================== Iteration 3 Current scale = 1.0475000000000012 Pressure = -10336.445598 New scale = 1.0425000000000013 ============================== Iteration 4 Current scale = 1.0425000000000013 Pressure = 2195.368011 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0425000000000013 ============================== Iteration 1 Current scale = 1.0425000000000013 Pressure = 8945.887848 New scale = 1.0525000000000013 ============================== Iteration 2 Current scale = 1.0525000000000013 Pressure = -31075.232450 Step reduced to 0.005 New scale = 1.0475000000000014 ============================== Iteration 3 Current scale = 1.0475000000000014 Pressure = -10492.964030 New scale = 1.0425000000000015 ============================== Iteration 4 Current scale = 1.0425000000000015 Pressure = 4481.664120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0425000000000015 ============================== Iteration 1 Current scale = 1.0425000000000015 Pressure = 8979.237998 New scale = 1.0525000000000015 ============================== Iteration 2 Current scale = 1.0525000000000015 Pressure = -32398.077470 Step reduced to 0.005 New scale = 1.0475000000000017 ============================== Iteration 3 Current scale = 1.0475000000000017 Pressure = -13594.612020 New scale = 1.0425000000000018 ============================== Iteration 4 Current scale = 1.0425000000000018 Pressure = 3274.471680 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 4 | 4 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2381.69 K Uncertainty = 62.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2381.8547777662411 62.481638129569944 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 4 4 8 2600 0 4 4 2800 0 4 4 current fit 1 2381.8547777662411 62.481638129569944 possibilities: current fit 0 2381.8547777662411 62.481638129569944 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 -8.657803 0.129549 1004.055166 10.235075 -3384.465815 0.00000015 up 1.150e-08 P1 (1) 1500/1 -8.589670 0.195681 1516.604040 10.356584 -942.801980 -0.00000087 down 4.620e-09 P1 (1) 2000/1 -8.438492 0.258714 2005.132895 10.551702 11912.156805 -0.00002963 down 1.750e-07 P1 (1) 2000/2 -8.425445 0.264845 2052.650070 10.707686 -12282.773707 -0.00003462 down 5.180e-07 P1 (1) 2000/3 -8.430338 0.260593 2019.696955 10.653666 -3839.449588 -0.00003966 down 3.740e-07 P1 (1) 2000/4 -8.372830 0.261372 2025.728585 10.732071 -1680.094011 -0.00002660 down 1.170e-06 P1 (1) 2400/1 -8.289445 0.316880 2455.943250 11.045951 -24722.600250 -0.00003631 down 2.700e-06 P1 (1) 2400/2 -8.217523 0.317043 2457.205350 11.185903 -19024.006200 -0.00002934 down 2.920e-06 P1 (1) 2400/3 -8.199457 0.318377 2467.540645 11.196875 -11146.482025 -0.00002608 down 3.600e-06 P1 (1) 2400/4 -8.168673 0.313062 2426.351965 11.234563 -6011.501665 -0.00001829 down 5.510e-06 P1 (1) 2400/5 -8.203662 0.313339 2428.496695 11.193109 -10291.879296 -0.00002791 down 4.900e-07 P1 (1) 2400/6 -8.195710 0.314959 2441.052140 11.236546 -16280.309120 -0.00002483 down 7.040e-06 P1 (1) 2400/7 -8.182155 0.313974 2433.417170 11.240015 -11432.289620 -0.00002676 down 3.060e-06 P1 (1) 2400/8 -8.283471 0.313848 2432.438205 11.093956 -31488.760050 -0.00004021 down 5.860e-07 P1 (1) 2600/1 -8.145300 0.342609 2655.349160 11.318527 -6923.369362 -0.00002416 down 5.210e-06 P1 (1) 2600/2 -8.108423 0.339720 2632.959175 11.393576 -7987.589315 -0.00002343 down 8.820e-06 P1 (1) 2600/3 -8.120459 0.338000 2619.624785 11.402453 -18072.978960 -0.00002545 down 1.070e-05 P1 (1) 2600/4 -8.059448 0.339041 2627.692630 11.512500 -14168.399410 -0.00001477 down 8.570e-06 P1 (1) 2800/1 -8.038116 0.360394 2793.193270 11.544214 -8575.394057 -0.00001686 down 4.780e-06 P1 (1) 2800/2 -8.030240 0.363077 2813.980295 11.520047 -2290.680139 -0.00001400 down 8.240e-06 P1 (1) 2800/3 -8.027560 0.369269 2861.972335 11.572303 -7354.671582 -0.00001356 down 6.290e-06 P1 (1) 2800/4 -8.044411 0.363881 2820.213055 11.558048 -13010.278318 -0.00001975 down 8.370e-06 P1 (1) 500/1 -8.726040 0.064841 502.545834 10.091462 207.843023 -0.00000008 down 2.460e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 4 | 4 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2381.73 K Uncertainty = 62.37 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/cost_table.out Collected 92 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 92 Total wall time = 6:04:49 Total seconds = 21889 Total GPU hours = 6.08 ====================================