======================================================================================================= 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: 8.8101885400000004 -4.0000000000000001E-008 6.2297453400000000 -4.4050963599999999 7.6298482399999994 6.2297453400000000 -4.4050921400000007 -7.6298481199999992 6.2297431999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.790 10.790 10.790 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 7.5669961713152906E-002 -3.7834986859104837E-002 -3.7834987850867287E-002 1.3422469735085662E-008 6.5532085451792690E-002 -6.5532121385413714E-002 5.3506741014319223E-002 5.3506740976737813E-002 5.3506741537763310E-002 In SUPER-cell, number of atoms: 16 total: 16 POSCAR_STRCT atoms = 16 Too few atoms: 16 < 50. Increasing radius from 11 to 12 Generating solid with radius = 12 *** Generate a supercell from the current unitcell *** The supercell is: 2.2025482099999998 -3.8149240599999996 10.902052740000000 8.8101906299999992 -7.6298482599999993 -3.1148726700000000 8.8101864200000009 7.6298481199999992 1.5574379400000007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.758 12.064 11.758 84.111 86.983 84.111 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 7.2066566424316032E-003 5.4049977797276411E-002 5.7653307110254667E-002 -2.4964620267399953E-002 -5.6170355123688114E-002 6.2411541579818326E-002 8.1534081883854470E-002 -3.0575280547398352E-002 1.0191759833503398E-002 In SUPER-cell, number of atoms: 21 total: 21 POSCAR_STRCT atoms = 21 Too few atoms: 21 < 50. Increasing radius from 12 to 13 Generating solid with radius = 13 *** Generate a supercell from the current unitcell *** The supercell is: -2.2025502799999996 11.444772320000000 7.7871822099999992 -11.012736730000000 3.8149241399999996 -7.7871811399999995 -8.8101864000000010 -7.6298480799999995 7.7871789999999992 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.017 14.017 14.017 87.878 92.123 87.878 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -1.0809998190123977E-002 -5.4049972139234022E-002 -4.3239984346565431E-002 5.6170365366373799E-002 1.8723449175298282E-002 -3.7446934199996548E-002 4.2805392723715585E-002 -4.2805392905483679E-002 4.2805393193857032E-002 In SUPER-cell, number of atoms: 35 total: 35 POSCAR_STRCT atoms = 35 Too few atoms: 35 < 50. Increasing radius from 13 to 14 Generating solid with radius = 14 *** Generate a supercell from the current unitcell *** The supercell is: -2.2025502799999996 11.444772320000000 7.7871822099999992 -11.012736730000000 3.8149241399999996 -7.7871811399999995 -8.8101864000000010 -7.6298480799999995 7.7871789999999992 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.017 14.017 14.017 87.878 92.123 87.878 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -1.0809998190123977E-002 -5.4049972139234022E-002 -4.3239984346565431E-002 5.6170365366373799E-002 1.8723449175298282E-002 -3.7446934199996548E-002 4.2805392723715585E-002 -4.2805392905483679E-002 4.2805393193857032E-002 In SUPER-cell, number of atoms: 35 total: 35 POSCAR_STRCT atoms = 35 Too few atoms: 35 < 50. Increasing radius from 14 to 15 Generating solid with radius = 15 *** Generate a supercell from the current unitcell *** The supercell is: -4.2199999991005190E-006 15.259696360000000 2.1400000012050668E-006 13.215282810000001 -6.0000000000000008E-008 9.3446180099999996 8.8101885000000006 -1.2000000000000002E-007 -12.459488539999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 15.260 16.185 15.260 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 4.9588122676934080E-010 5.0446641142101935E-002 3.7834987354986069E-002 6.5532103418603188E-002 8.9483131553092570E-009 1.7966810511228598E-008 -2.8051274476979830E-010 3.5671160676212815E-002 -5.3506741257250565E-002 In SUPER-cell, number of atoms: 48 total: 48 POSCAR_STRCT atoms = 48 Too few atoms: 48 < 50. Increasing radius from 15 to 16 Generating solid with radius = 16 *** Generate a supercell from the current unitcell *** The supercell is: 11.012738830000000 -11.444772340000000 3.1148715999999994 4.4050942300000004 -1.0000000000000001E-007 -15.574361209999999 11.012732500000002 11.444772199999999 3.1148748099999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 16.185 16.185 16.185 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 4.2038868731921815E-002 1.6815552823731407E-002 4.2038869393096784E-002 -4.3688058987568799E-002 1.2987727176451181E-008 4.3688078903902118E-002 1.1890387025094694E-002 -5.9451934676293658E-002 1.1890386651077703E-002 In SUPER-cell, number of atoms: 54 total: 54 POSCAR_STRCT atoms = 54 Accepted radius = 16 with 54 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps ['K'] elements: ['K'] counts: [54] 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 = 2029.863340 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 = 3952.190960 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 6791.355690 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 5864.075860 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 4978.572240 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 = 6290.382430 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 5421.293950 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 4749.041210 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/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 = 2289.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2287.5181974574648 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: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 508.681871 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/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 = 2089.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 252.43026114099999 2090.2830772987777 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: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1086.014088 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 0 | 1 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 251.55 K Uncertainty = 1283.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 251.55363769000002 1287.3851585240800 250 1 0 1 375 0 1 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 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: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 509.110976 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 612.009170 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 682.916056 Converged! Now running full trajectory... Completed! ============================== 375, 375, 4 Adaptive temp step = 100 375 Start running job (temp, id) 375 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1200.982330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1200.962086 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 1352.579780 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 3 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 175.55 K Uncertainty = 73.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 175.35611667263049 73.282634972421377 250 1 3 4 375 0 4 4 500 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 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 1 MD duplicate(s) at 50.000000000000000 K 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 50, 50, 1 Adaptive temp step = 100 50 Start running job (temp, id) 50 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -1078.549801 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50 | 1 | 0 | 1 250 | 1 | 3 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 188.60 K Uncertainty = 61.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 188.48360833623829 61.866565160060041 50 1 0 1 250 1 3 4 375 0 4 4 500 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 50.000000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K 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 50.000000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K 50, 50, 4 Adaptive temp step = 100 50 Start running job (temp, id) 50 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -1067.645545 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 50 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -1073.070850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 50 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -1085.897368 Converged! Now running full trajectory... Completed! ============================== 250, 250, 4 Adaptive temp step = 100 250 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 50, 50, 4 Adaptive temp step = 100 50 250, 250, 4 Adaptive temp step = 100 250 Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50 | 4 | 0 | 4 250 | 1 | 3 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 197.96 K Uncertainty = 52.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 197.82285650064790 52.244564234882873 50 4 0 4 250 1 3 4 375 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 197.82285650064790 52.244564234882873 possibilities: current fit 0 197.82285650064790 52.244564234882873 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 50.000000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K 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 150.00000000000000 K next job: 8 MD duplicate(s) at 250.00000000000000 K 50, 50, 4 Adaptive temp step = 100 50 250, 250, 4 Adaptive temp step = 100 250 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 150, 150, 4 Adaptive temp step = 100 150 Start running job (temp, id) 150 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -97.817148 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 150 1100 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -116.448080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 150 1200 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -130.805949 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 150 1300 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -146.280343 Converged! Now running full trajectory... Completed! ============================== 250, 250, 8 Adaptive temp step = 100 250 Start running job (temp, id) 250 1400 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 579.400191 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1500 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 609.407394 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1600 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 544.601463 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1700 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 486.966407 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50 | 4 | 0 | 4 150 | 3 | 1 | 4 250 | 2 | 6 | 8 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 184.15 K Uncertainty = 33.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 184.13827275692131 33.771232855420365 50 4 0 4 150 3 1 4 250 2 6 8 375 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 184.13827275692131 33.771232855420365 possibilities: current fit 1 184.12078202978850 33.681361092765925 possibilities: 50.000000000000000 8 0 8 1 185.45782610069156 32.389167341751637 150.00000000000000 6 2 8 1 186.99812583905290 28.271928326933381 150.00000000000000 5 3 8 1 169.87423571599084 30.150002788702345 250.00000000000000 4 12 16 1 182.31650648901868 30.826612702317377 250.00000000000000 6 10 16 1 202.87649744118542 37.144912167802694 375.00000000000000 0 8 8 1 181.95900127418511 29.688166598730877 375.00000000000000 1 7 8 1 185.74560105199271 37.536296590534782 500.00000000000000 0 2 2 1 183.81558052768767 32.540194154960510 500.00000000000000 0 2 2 1 183.79097017171807 32.673674430812554 1000.0000000000000 0 2 2 1 184.14899787887421 32.795073915787441 1000.0000000000000 0 2 2 1 184.30846550449755 33.036631334186190 1500.0000000000000 0 2 2 1 184.28761699927125 33.002072209111788 1500.0000000000000 0 2 2 1 184.07689998151952 33.104166053168221 2000.0000000000000 0 2 2 1 184.49691690171673 33.039649653322378 100.00000000000000 3 1 4 1 166.49404581394191 36.397943409508720 200.00000000000000 2 2 4 1 187.81426317979120 30.202465738305172 312.50000000000000 0 4 4 1 179.94615233659357 29.314691182876189 437.50000000000000 0 4 4 1 182.98074959158410 30.059823597792260 750.00000000000000 0 4 4 1 183.93491751456932 30.693823718323117 1250.0000000000000 0 4 4 1 184.40173104904252 31.092312729944510 1750.0000000000000 0 4 4 1 184.42636601620737 31.104289443444728 === Find next job to run === next job: 4 MD duplicate(s) at 50.000000000000000 K next job: 4 MD duplicate(s) at 150.00000000000000 K next job: 4 MD duplicate(s) at 150.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 8 MD duplicate(s) at 150.00000000000000 K 50, 50, 4 Adaptive temp step = 100 50 150, 150, 4 Adaptive temp step = 100 150 150, 150, 4 Adaptive temp step = 100 150 250, 250, 4 Adaptive temp step = 100 250 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 150, 150, 8 Adaptive temp step = 100 150 Start running job (temp, id) 150 1400 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -196.701678 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 150 1500 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -168.895809 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 150 1600 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -94.928574 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 150 1700 ... Using scale from current temperature folder: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -131.313531 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50 | 4 | 0 | 4 150 | 7 | 1 | 8 250 | 2 | 6 | 8 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 203.58 K Uncertainty = 25.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 203.44788735578970 25.276915898528998 50 4 0 4 150 7 1 8 250 2 6 8 375 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 203.44788735578970 25.276915898528998 possibilities: current fit 1 203.54650879112228 25.325712404362275 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 -0.928629 0.126044 984.231248 94.454254 1072.772451 0.00000282 up 3.430e-04 150/1 -1.068952 0.019125 149.339507 77.309364 -124.475001 0.00000018 up 2.790e-06 150/2 -1.075218 0.019059 148.825801 76.555433 -10.178836 0.00000011 up 2.660e-07 150/3 -1.075547 0.019195 149.887057 76.523316 -1.184720 -0.00000093 down 9.610e-07 150/4 -1.069495 0.019099 149.138904 77.387900 -131.467896 0.00000005 up 8.470e-06 150/5 -1.075440 0.019037 148.655398 76.812557 -124.547044 0.00000003 up 2.060e-07 150/6 -1.075282 0.019171 149.697993 76.828188 -124.912573 0.00000009 up 3.020e-08 150/7 -1.075439 0.018984 148.241358 76.461711 27.622990 -0.00000021 down 4.380e-07 150/8 -1.069450 0.019178 149.757819 77.446629 -208.682263 0.00000002 up 2.610e-06 1500/1 -0.888775 0.189133 1476.869245 98.623160 2388.271965 0.00000289 up 7.040e-04 2000/1 -0.855256 0.253196 1977.117670 103.167846 3431.032315 0.00000227 up 9.120e-04 250/1 -1.052613 0.032482 253.637712 78.639565 83.831066 -0.00000053 down 2.920e-06 250/2 -1.053893 0.031958 249.552032 78.591620 77.579725 -0.00000018 down 5.430e-06 250/3 -1.050227 0.032635 254.833932 79.233782 -97.059200 -0.00000148 down 6.150e-06 250/4 -1.057827 0.032453 253.412954 78.705803 -161.217593 -0.00000192 down 1.400e-05 250/5 -1.056065 0.032500 253.781200 78.681383 -102.253307 -0.00000173 down 8.640e-06 250/6 -1.053554 0.031983 249.745231 78.596133 17.216384 -0.00000107 down 4.330e-07 250/7 -1.060489 0.032058 250.328575 78.292923 -87.550912 -0.00000187 down 4.300e-06 250/8 -1.058662 0.032364 252.722006 78.302467 4.383717 -0.00000122 down 4.610e-06 375/1 -1.019353 0.047612 371.783439 83.763715 -460.651043 0.00000097 up 1.880e-05 375/2 -1.027165 0.048457 378.384375 83.367473 -563.730172 -0.00000041 down 6.640e-06 375/3 -1.027213 0.047396 370.098290 82.137372 -209.717625 0.00000215 up 1.400e-05 375/4 -1.013676 0.048358 377.612960 84.322549 -484.942183 0.00000210 up 3.910e-05 50/1 -1.089055 0.006426 50.174895 74.214790 414.257461 -0.00000008 down 1.100e-08 50/2 -1.089093 0.006425 50.169913 74.204610 416.120809 -0.00000008 down 9.180e-10 50/3 -1.089050 0.006416 50.097375 74.202235 417.555670 -0.00000007 down 7.720e-08 50/4 -1.089017 0.006369 49.729802 74.209241 412.354038 -0.00000005 down 6.060e-08 500/1 -0.988535 0.063198 493.489109 88.685907 -569.569315 0.00000216 up 1.120e-04 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f1d65e34-ebc1-4ed9-bfb6-5173d02a092d/K/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 15 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 50 | 4 | 0 | 4 150 | 7 | 1 | 8 250 | 2 | 6 | 8 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 203.63 K Uncertainty = 25.32 K ====================================