======================================================================================================= 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: 0.0000000000000000 9.6288047199999998 6.5084409900000004 -8.3387872200000004 -4.8144023599999999 6.5084409900000004 8.3387872200000004 -4.8144023599999999 6.5084409900000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.622 11.622 11.622 91.696 91.696 91.696 In UNIT-cell, number of atoms: 4 2 total: 6 Inverse Matrix is: 0.0000000000000000 -5.9960757698767617E-002 5.9960757698767617E-002 6.9236700302160309E-002 -3.4618350151080154E-002 -3.4618350151080154E-002 5.1215542069980927E-002 5.1215542069980927E-002 5.1215542069980927E-002 In SUPER-cell, number of atoms: 36 18 total: 54 POSCAR_STRCT atoms = 54 Accepted radius = 11 with 54 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps ['In', 'Bi'] elements: ['In', 'Bi'] counts: [36, 18] solid atom IDs: 1:54 liquid atom IDs: 55:108 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 = 22146.767700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 12738.388720 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 4648.007429 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 19135.680900 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 11410.065110 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 4542.873260 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 13002.054145 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 6269.244320 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = 1877.056410 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 9867.598680 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 5957.347890 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 3451.839724 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 0 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 0.00 K Uncertainty = 2287.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2286.4824848920725 500 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 250.0 K 250, 250, 1 Adaptive temp step = 100 250 Start running job (temp, id) 250 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -3816.853660 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/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 --------------------------------------------- 250 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 252.43 K Uncertainty = 2089.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 252.43026114099999 2088.9059553469424 250 1 0 1 500 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 375.00000000000000 K 375, 375, 1 Adaptive temp step = 100 375 Start running job (temp, id) 375 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 833.063950 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/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 --------------------------------------------- 250 | 1 | 0 | 1 375 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 377.56 K Uncertainty = 1737.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 377.55775199999999 1741.6020780838364 250 1 0 1 375 1 0 1 500 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 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 375, 375, 4 Adaptive temp step = 100 375 Start running job (temp, id) 375 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 1433.001021 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -33.050714 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -148.500830 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 4256.607350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 5228.650540 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -1430.841605 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1372.118863 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 3 | 1 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 395.00 K Uncertainty = 55.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 395.06960183478543 55.890052687743008 250 1 0 1 375 3 1 4 500 0 4 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 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K 250, 250, 4 Adaptive temp step = 100 250 Start running job (temp, id) 250 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -3896.101140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -4130.609190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = -4315.525590 Converged! Now running full trajectory... Completed! ============================== 375, 375, 4 Adaptive temp step = 100 375 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 3 | 1 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 399.80 K Uncertainty = 38.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 399.84782752478856 38.686799758734217 250 4 0 4 375 3 1 4 500 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 399.84782752478856 38.686799758734217 possibilities: current fit 0 399.84782752478856 38.686799758734217 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 437.50000000000000 K next job: 8 MD duplicate(s) at 375.00000000000000 K 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 437, 437, 4 Adaptive temp step = 100 437 Start running job (temp, id) 437 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2779.712820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2865.627870 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 403.8609629188368 STD_LMP = 26.78771630193843 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.03815843 PBE_energy_eV_per_atom = -2.89874802 N_solid_PBE = 7 SEM_lammps_solid_PBE = 1.37688976e-03 eV/atom SEM_PBE_solid = 2.51082631e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.02373000 PBE_energy_eV_per_atom = -2.88505256 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 1.15141574e-03 eV/atom SEM_PBE_liquid = 2.16737866e-03 eV/atom DH_LMP_raw_PBE = 0.01442843 eV/atom DH_LMP_PBE = 0.00514160 eV/atom DH_PBE = 0.00440863 eV/atom STD_DH_LMP_PBE = 1.79487705e-03 eV/atom STD_DH_PBE = 3.31689298e-03 eV/atom COV_DH_PBE_LMP = 4.87217346e-06 (eV/atom)^2 Cp_solid_PBE = 3.36580546e-04 eV/atom/K Cp_liquid_PBE = 3.18740044e-04 eV/atom/K Cp_avg_PBE = 3.27660295e-04 eV/atom/K DeltaT_PBE = 28.34 K DH_raw_PBE = 0.01369546 eV/atom MT_PBE = 346.28819021 K STD_PBE = 177.39622795 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 403.8609629188368 STD_LMP = 26.78771630193843 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.03815843 R2SCAN_energy_eV_per_atom = -34.42537076 N_solid_R2SCAN = 7 SEM_lammps_solid_R2SCAN = 1.37688976e-03 eV/atom SEM_R2SCAN_solid = 2.42924727e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.02373000 R2SCAN_energy_eV_per_atom = -34.41391571 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 1.15141574e-03 eV/atom SEM_R2SCAN_liquid = 2.79797035e-03 eV/atom DH_LMP_raw_R2SCAN = 0.01442843 eV/atom DH_LMP_R2SCAN = 0.00514160 eV/atom DH_R2SCAN = 0.00216821 eV/atom STD_DH_LMP_R2SCAN = 1.79487705e-03 eV/atom STD_DH_R2SCAN = 3.70538532e-03 eV/atom COV_DH_R2SCAN_LMP = 5.33885870e-06 (eV/atom)^2 Cp_solid_R2SCAN = 3.36580546e-04 eV/atom/K Cp_liquid_R2SCAN = 3.18740044e-04 eV/atom/K Cp_avg_R2SCAN = 3.27660295e-04 eV/atom/K DeltaT_R2SCAN = 28.34 K DH_raw_R2SCAN = 0.01145504 eV/atom MT_R2SCAN = 170.30834811 K STD_R2SCAN = 246.15250249 K === DFT corrections end === Pressure = 2598.742759 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 2896.870023 Converged! Now running full trajectory... Completed! ============================== 375, 375, 8 Adaptive temp step = 100 375 Start running job (temp, id) 375 1400 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 90.231737 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1500 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 524.258121 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1600 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 193.742017 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1700 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 553.244887 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/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 --------------------------------------------- 250 | 4 | 0 | 4 375 | 6 | 2 | 8 437 | 1 | 3 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 403.82 K Uncertainty = 26.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 404.03906946590041 26.632910068885280 250 4 0 4 375 6 2 8 437 1 3 4 500 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 404.03906946590041 26.632910068885280 possibilities: current fit 1 403.93208325630388 26.632413320852027 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 -2.913339 0.126866 990.653080 36.209644 -3129.050972 0.00000270 up 8.710e-05 P1 (1) 1500/1 -2.849782 0.190757 1489.551755 38.802462 4001.312810 0.00000477 up 8.490e-05 P1 (1) 2000/1 -2.796941 0.252807 1974.078165 41.214792 3344.628265 0.00000536 up 2.440e-04 P1 (1) 250/1 -3.063776 0.032240 251.751026 31.208742 -782.273065 0.00000024 up 5.240e-07 P1 (1) 250/2 -3.064415 0.032108 250.721394 31.200573 -932.881930 0.00000027 up 8.450e-08 P1 (1) 250/3 -3.064265 0.032121 250.822349 31.232131 -1168.701073 0.00000024 up 4.710e-07 P1 (1) 250/4 -3.064392 0.032003 249.902915 31.154981 -583.873525 0.00000037 up 1.430e-07 P1 (1) 375/1 -3.042156 0.048047 375.177819 31.724267 -904.862286 -0.00000006 down 4.680e-07 P1 (1) 375/2 -3.040070 0.047446 370.490840 31.681562 -147.101636 -0.00000030 down 3.150e-06 P1 (1) 375/3 -3.037716 0.048038 375.115015 31.631689 1619.424084 -0.00000082 down 1.120e-06 P1 (1) 375/4 -3.039381 0.047834 373.517961 31.671084 134.902380 -0.00000074 down 1.950e-06 P1 (1) 375/5 -3.032650 0.047807 373.306620 31.801975 181.226662 0.00000148 up 3.640e-06 P1 (1) 375/6 -3.042850 0.047854 373.675789 31.539499 506.546212 -0.00000070 down 6.520e-07 P1 (1) 375/7 -3.045578 0.048291 377.090150 31.490166 -334.301167 0.00000035 up 1.130e-06 P1 (1) 375/8 -3.038858 0.048021 374.978376 31.831506 -1239.509408 -0.00000047 down 2.250e-06 P1 (1) 437/1 -3.019938 0.055579 433.994913 32.027463 1101.418207 -0.00000016 down 7.860e-06 P1 (1) 437/2 -3.014278 0.055854 436.140777 32.288563 -32.568432 0.00000161 up 1.030e-05 P1 (1) 437/3 -3.018011 0.056318 439.763573 32.227820 -425.635727 0.00000006 up 1.230e-05 P1 (1) 437/4 -3.021009 0.055809 435.795862 32.404662 -1136.760704 -0.00000008 down 2.940e-06 P1 (1) 500/1 -3.003663 0.064194 501.270126 32.389932 1754.016919 0.00000074 up 1.550e-05 P1 (1) 500/2 -3.004339 0.064911 506.866654 32.496225 58.689348 0.00000015 up 2.070e-05 P1 (1) 500/3 -3.004277 0.063516 495.972072 32.409718 -35.409377 -0.00000019 down 1.930e-05 P1 (1) 500/4 -3.005808 0.063550 496.235964 32.793494 -2179.756449 0.00000156 up 1.360e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/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 --------------------------------------------- 250 | 4 | 0 | 4 375 | 6 | 2 | 8 437 | 1 | 3 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 403.86 K Uncertainty = 26.79 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/862d7348-32d0-4201-aef7-0921575c43c4/In4Bi2/Dir_lammps/cost_table.out Collected 55 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 55 Total wall time = 2:09:23 Total seconds = 7763 Total GPU hours = 2.16 ====================================