======================================================================================================= 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: 1.9624410000000001 -10.197144000000000 6.3571609999999996 9.8122050000000005 -3.3990479999999996 -6.3571609999999996 7.8497640000000004 6.7980959999999993 6.3571609999999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.176 12.176 12.176 84.774 95.226 84.774 In UNIT-cell, number of atoms: 2 2 total: 4 Inverse Matrix is: 1.2132606182567427E-002 6.0663030912837139E-002 4.8530424730269708E-002 -6.3042862085417525E-002 -2.1014287361805845E-002 4.2028574723611684E-002 5.2434307284860857E-002 -5.2434307284860857E-002 5.2434307284860864E-002 In SUPER-cell, number of atoms: 42 42 total: 84 POSCAR_STRCT atoms = 84 Accepted radius = 11 with 84 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps ['Li', 'Cl'] elements: ['Li', 'Cl'] counts: [42, 42] solid atom IDs: 1:84 liquid atom IDs: 85:168 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 = 11855.898000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 7458.778880 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 4953.341898 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 = 12597.863040 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 9115.918910 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 6140.314682 New scale = 1.05 ============================== Iteration 4 Current scale = 1.05 Pressure = 3651.896741 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 10286.609570 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 7977.785010 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 6090.099760 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 4194.108320 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 10206.016980 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 8219.167780 New scale = 1.1 ============================== Iteration 3 Current scale = 1.1 Pressure = 6476.640190 New scale = 1.11 ============================== Iteration 4 Current scale = 1.11 Pressure = 5557.185650 New scale = 1.12 ============================== Iteration 5 Current scale = 1.12 Pressure = 2935.304370 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/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 = 8261.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8263.8421593218754 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: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 8111.396410 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 6864.484127 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = 786.786114 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/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 = 3017.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3014.7390878979895 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -479.940722 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/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 = 2998.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 635.43862111999988 3010.4231694409518 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1045.920611 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1222.876685 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -699.687514 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2663.843890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 4105.230000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 3570.592730 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/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 --------------------------------------------- 500 | 1 | 0 | 1 625 | 2 | 2 | 4 750 | 1 | 3 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 637.25 K Uncertainty = 2051.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 637.25297044000001 2047.7794491737750 500 1 0 1 625 2 2 4 750 1 3 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 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 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: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 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 = 2863.522555 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 = 4600.165502 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3933.171663 Converged! Now running full trajectory... Completed! ============================== 625, 625, 4 Adaptive temp step = 100 625 625, 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 3443.118510 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/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 | 4 | 0 | 4 625 | 2 | 2 | 4 750 | 1 | 3 | 4 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 671.23 K Uncertainty = 112.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 672.27898354637830 114.40431524941141 500 4 0 4 625 2 2 4 750 1 3 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 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 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 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 2696.789760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 4418.766420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 3622.428220 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 2 | 2 | 4 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 643.07 K Uncertainty = 53.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 643.37483217364934 53.489630404375738 500 4 0 4 625 2 2 4 750 1 3 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 643.37483217364934 53.489630404375738 possibilities: current fit 1 643.35229929965453 53.474712824355883 possibilities: 500.00000000000000 8 0 8 1 654.45619795611503 43.635117424186021 625.00000000000000 4 4 8 1 636.47838563401285 46.593601338948446 625.00000000000000 5 3 8 1 660.68123432514403 44.486368354005265 750.00000000000000 2 6 8 1 644.20896680720966 51.357141507618600 750.00000000000000 2 6 8 1 643.73269784869490 51.994830686171348 875.00000000000000 0 8 8 1 637.73858404064845 44.823170342126311 875.00000000000000 1 7 8 1 649.62208280779475 64.803737818359721 1000.0000000000000 0 2 2 1 642.32124655783844 50.730154965063662 1000.0000000000000 0 2 2 1 642.28495144801821 50.905382663811416 1500.0000000000000 0 2 2 1 642.91980942455825 51.932416000286352 1500.0000000000000 0 2 2 1 642.76614930193159 52.040949792866940 2000.0000000000000 0 2 2 1 643.01189737635093 52.758478385353349 562.50000000000000 3 1 4 1 641.74536740519954 47.668884151695536 687.50000000000000 1 3 4 1 632.78743497265214 46.663855639707080 812.50000000000000 0 4 4 1 634.50811665092806 43.434419463221843 937.50000000000000 0 4 4 1 639.57060741907412 45.337800818547450 1250.0000000000000 0 4 4 1 642.30702434929697 48.474653242210131 1750.0000000000000 0 4 4 1 643.05206383276493 49.827314215115862 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 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: 2 MD duplicate(s) at 1000.0000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 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 1000, 1000, 2 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 5064.046880 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 2073.104072 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 2 | 2 | 4 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 642.30 K Uncertainty = 51.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 642.02418050707320 50.984711792147792 500 4 0 4 625 2 2 4 750 1 3 4 875 0 4 4 1000 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 642.02418050707320 50.984711792147792 possibilities: current fit 1 642.10406137281757 50.839065275517655 possibilities: 500.00000000000000 8 0 8 1 653.09158239884232 42.002684560911341 625.00000000000000 4 4 8 1 635.22850688185679 44.079753680783043 625.00000000000000 5 3 8 1 659.03086439879974 41.704626936987097 750.00000000000000 2 6 8 1 643.47411501332579 49.645800319788727 750.00000000000000 2 6 8 1 643.68864918700183 49.622345638272506 875.00000000000000 0 8 8 1 637.52215831315311 43.952817143978834 875.00000000000000 1 7 8 1 648.81348897840564 61.270220806368272 1000.0000000000000 0 4 4 1 641.23868406502208 47.335397848825195 1000.0000000000000 0 4 4 1 640.86981658266541 47.566214398913253 1500.0000000000000 0 2 2 1 642.14802681755907 49.861147484672919 1500.0000000000000 0 2 2 1 642.00157256371415 49.724794878903566 2000.0000000000000 0 2 2 1 642.03840383937234 50.076799153790560 562.50000000000000 3 1 4 1 639.84338887791228 44.681392446433136 687.50000000000000 1 3 4 1 632.81748184294895 44.720739974428632 812.50000000000000 0 4 4 1 634.47273851070565 42.767729420584068 937.50000000000000 0 4 4 1 639.07736074663865 44.878483030951116 1250.0000000000000 0 4 4 1 641.97375659358943 46.921063310514292 1750.0000000000000 0 4 4 1 642.17451131320320 48.111357576512709 === Find next job to run === next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 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: 8 MD duplicate(s) at 625.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 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 = 100 875 625, 625, 8 Adaptive temp step = 100 625 Start running job (temp, id) 625 1400 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -975.701116 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1500 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 143.677061 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1600 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 306.701255 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1700 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -655.649339 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 5 | 3 | 8 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 659.05 K Uncertainty = 41.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 658.90224308201095 41.651601608972776 500 4 0 4 625 5 3 8 750 1 3 4 875 0 4 4 1000 0 2 2 1500 0 1 1 2000 0 1 1 current fit 1 658.90224308201095 41.651601608972776 possibilities: current fit 1 659.01967702202182 41.714144148182605 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 -3.466510 0.128587 1000.748176 27.017866 1789.497205 0.00000246 up 1.080e-04 1000/2 -3.464703 0.126790 986.764265 27.329902 1403.204297 0.00000257 up 6.020e-05 1500/1 -3.394641 0.194721 1515.447275 29.250099 4794.085643 0.00000029 up 1.840e-04 2000/1 -3.319524 0.254207 1978.404850 32.025252 3667.804324 0.00000141 up 2.570e-04 500/1 -3.624235 0.065885 512.759963 22.934822 -1183.904778 -0.00000131 down 3.630e-07 500/2 -3.637710 0.064468 501.735776 22.440749 568.832247 -0.00000224 down 1.870e-07 500/3 -3.636633 0.065069 506.410489 22.642154 -719.418675 -0.00000324 down 2.000e-07 500/4 -3.613826 0.065578 510.372684 23.569051 -1318.412268 -0.00000167 down 3.550e-07 625/1 -3.600641 0.080175 623.972732 23.584669 485.021770 -0.00000271 down 1.470e-06 625/2 -3.578512 0.079151 616.007435 24.529174 -1638.585605 -0.00000331 down 4.710e-06 625/3 -3.592855 0.081172 631.731803 23.906594 -2309.202380 -0.00000307 down 3.640e-06 625/4 -3.596120 0.080596 627.251339 23.766073 -422.976030 -0.00000622 down 4.750e-07 625/5 -3.572649 0.080898 629.602772 24.577457 -1647.347076 -0.00000121 down 2.770e-06 625/6 -3.564591 0.079056 615.264090 24.503645 18.064934 -0.00000058 down 1.790e-06 625/7 -3.571059 0.079777 620.880736 24.506807 -530.687323 -0.00000155 down 2.190e-08 625/8 -3.565700 0.079690 620.202934 24.535224 272.470264 -0.00000030 down 1.090e-05 750/1 -3.512793 0.096529 751.256220 25.860205 1163.818266 0.00000194 up 3.480e-05 750/2 -3.520596 0.096062 747.618340 25.531577 765.642592 0.00000205 up 2.200e-05 750/3 -3.561511 0.096568 751.553582 24.968591 -3435.719243 -0.00000343 down 1.600e-06 750/4 -3.543778 0.094590 736.160305 25.197268 -1415.488638 -0.00000030 down 7.860e-06 875/1 -3.493388 0.112528 875.764517 26.313822 2157.728645 0.00000174 up 3.460e-05 875/2 -3.492522 0.111538 868.064931 26.348528 2425.983386 0.00000187 up 8.010e-05 875/3 -3.493587 0.112273 873.779642 26.286728 2855.300395 0.00000108 up 5.760e-05 875/4 -3.487205 0.112545 875.899429 26.568637 1861.796546 0.00000158 up 8.740e-05 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.out Collected 24 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 14 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 5 | 3 | 8 750 | 1 | 3 | 4 875 | 0 | 4 | 4 1000 | 0 | 2 | 2 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 659.00 K Uncertainty = 41.60 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/cost_table.out Collected 63 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 24 Total log files (incl. subruns) = 63 Total wall time = 7:55:06 Total seconds = 28506 Total GPU hours = 7.92 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 658.9986464471145 STD_LMP = 41.604495390387356 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.58075356 PBE_energy_eV_per_atom = -3.58844644 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.57427956 PBE_energy_eV_per_atom = -3.58181278 DH_LMP_raw_PBE = 0.00647400 eV/atom DH_LMP_PBE = 0.00647400 eV/atom DH_PBE = 0.00663365 eV/atom Cp_solid_PBE = 2.45561071e-04 eV/atom/K Cp_liquid_PBE = 1.69105959e-04 eV/atom/K Cp_avg_PBE = 2.07333515e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.00663365 eV/atom MT_PBE = 675.25022965 K