======================================================================================================= 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: -5.1365851399999993 -7.2642264000000001 5.9312104000000003 -2.5682911000000002 7.2642264000000001 7.4140189700000008 -9.4170705600000009 2.4214088000000000 -4.4484137700000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.693 10.693 10.693 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -4.1296182136481799E-002 -1.4748655139693921E-002 -7.9642580990363629E-002 -6.6744690891778147E-002 6.4658895009979220E-002 1.8771965410296007E-002 5.1090768734678479E-002 6.6417999486375140E-002 -4.5981692255089981E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps ['Mg', 'O'] elements: ['Mg', 'O'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = 35181.296300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -5010.523830 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 13509.558430 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 3949.049214 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 32754.901400 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -4926.870460 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 26863.340100 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -8942.611280 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = 6340.528288 Step reduced to 0.0025 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = -1864.422781 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 36673.623500 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 6793.879860 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = -20729.872260 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 4 Current scale = 1.0400000000000003 Pressure = 473.759484 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/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 = 6634.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6614.9477052723678 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: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 87838.813900 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 68493.536900 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = 51277.803100 New scale = 1.0700000000000003 ============================== Iteration 4 Current scale = 1.0700000000000003 Pressure = 37536.027900 New scale = 1.0800000000000003 ============================== Iteration 5 Current scale = 1.0800000000000003 Pressure = 20657.222200 New scale = 1.0900000000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9733.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9747.1823384778054 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0900000000000003 ============================== Iteration 1 Current scale = 1.0900000000000003 Pressure = 48611.303100 New scale = 1.1000000000000003 ============================== Iteration 2 Current scale = 1.1000000000000003 Pressure = 38531.824900 New scale = 1.1100000000000003 ============================== Iteration 3 Current scale = 1.1100000000000003 Pressure = 29927.107900 New scale = 1.1200000000000003 ============================== Iteration 4 Current scale = 1.1200000000000003 Pressure = 21188.065730 New scale = 1.1300000000000003 ============================== Iteration 5 Current scale = 1.1300000000000003 Pressure = 16347.591451 New scale = 1.1400000000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/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 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14252.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14261.381721077896 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.1400000000000003 ============================== Iteration 1 Current scale = 1.1400000000000003 Pressure = -6167.735720 Step reduced to 0.005 New scale = 1.1350000000000005 ============================== Iteration 2 Current scale = 1.1350000000000005 Pressure = 3670.985000 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 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 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14391.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14396.682206787385 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0900000000000003 ============================== Iteration 1 Current scale = 1.0900000000000003 Pressure = 12321.425730 New scale = 1.1000000000000003 ============================== Iteration 2 Current scale = 1.1000000000000003 Pressure = 10925.684990 New scale = 1.1100000000000003 ============================== Iteration 3 Current scale = 1.1100000000000003 Pressure = -4306.914790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.1100000000000003 ============================== Iteration 1 Current scale = 1.1100000000000003 Pressure = 2975.117750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.1100000000000003 ============================== Iteration 1 Current scale = 1.1100000000000003 Pressure = -7923.734907 Step reduced to 0.005 New scale = 1.1050000000000004 ============================== Iteration 2 Current scale = 1.1050000000000004 Pressure = 1776.860610 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.1350000000000005 ============================== Iteration 1 Current scale = 1.1350000000000005 Pressure = -625.972640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.1350000000000005 ============================== Iteration 1 Current scale = 1.1350000000000005 Pressure = -6755.690130 Step reduced to 0.005 New scale = 1.1300000000000006 ============================== Iteration 2 Current scale = 1.1300000000000006 Pressure = -4569.567897 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.1300000000000006 ============================== Iteration 1 Current scale = 1.1300000000000006 Pressure = 3453.219360 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 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 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2703.08 K Uncertainty = 444.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2702.6816968417843 441.28319784250527 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 2 2 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 40529.157500 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 44600.037800 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = 13094.280290 New scale = 1.0700000000000003 ============================== Iteration 4 Current scale = 1.0700000000000003 Pressure = 2952.477815 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 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 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2746.26 K Uncertainty = 248.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2744.5819074019528 247.68939667631690 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 2 2 4 3200 0 4 4 3600 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 next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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: 1.0700000000000003 ============================== Iteration 1 Current scale = 1.0700000000000003 Pressure = 17683.073490 New scale = 1.0800000000000003 ============================== Iteration 2 Current scale = 1.0800000000000003 Pressure = -4781.089160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0800000000000003 ============================== Iteration 1 Current scale = 1.0800000000000003 Pressure = -26717.102800 Step reduced to 0.005 New scale = 1.0750000000000004 ============================== Iteration 2 Current scale = 1.0750000000000004 Pressure = -10143.161500 New scale = 1.0700000000000005 ============================== Iteration 3 Current scale = 1.0700000000000005 Pressure = 2463.802120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0700000000000005 ============================== Iteration 1 Current scale = 1.0700000000000005 Pressure = -3153.085184 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 4 | 0 | 4 2800 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2798.59 K Uncertainty = 114.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2799.1652255499594 113.70721141508821 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 2 2 4 3200 0 4 4 3600 0 1 1 current fit 1 2799.1652255499594 113.70721141508821 possibilities: current fit 0 2799.1652255499594 113.70721141508821 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 -5.843506 0.129746 1007.572717 10.112183 340.219431 0.00000027 up 1.570e-08 1500/1 -5.765392 0.193173 1500.136970 10.413020 -3436.971566 -0.00000024 down 4.730e-08 2000/1 -5.685702 0.256751 1993.866575 10.692465 2920.964454 -0.00000174 down 6.400e-08 2400/1 -5.620517 0.311502 2419.047500 10.916017 8650.832675 -0.00001232 down 7.590e-08 2400/2 -5.603359 0.315567 2450.618920 11.136773 -8029.597890 -0.00001764 down 2.680e-07 2400/3 -5.601274 0.312843 2429.457550 11.154610 -8710.702280 -0.00001563 down 1.860e-07 2400/4 -5.607780 0.311474 2418.828580 11.058455 -1563.537322 -0.00001331 down 7.640e-08 2800/1 -5.470905 0.359529 2792.014910 11.937733 -22225.518615 -0.00001385 down 6.790e-07 2800/2 -5.365352 0.367734 2855.731325 12.869099 -26523.043790 -0.00000967 down 1.310e-07 2800/3 -5.327833 0.362656 2816.295680 12.939812 -6653.278208 -0.00000521 down 7.130e-06 2800/4 -5.201162 0.357383 2775.345130 13.958596 14434.932815 0.00000634 up 7.930e-05 3200/1 -5.101107 0.406955 3160.312395 14.833628 7002.202498 0.00000544 up 8.820e-05 3200/2 -5.106662 0.413963 3214.736680 14.851032 7655.966429 0.00000380 up 1.220e-04 3200/3 -5.104112 0.412501 3203.379505 14.744021 10451.522985 0.00000514 up 1.330e-04 3200/4 -5.108738 0.415632 3227.693780 14.681607 10993.845385 0.00000489 up 9.230e-05 3600/1 -5.025140 0.464885 3610.178050 15.168961 17083.726090 0.00000367 up 2.020e-04 500/1 -5.913313 0.064544 501.236114 9.857594 37.122608 0.00000001 up 7.120e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 4 | 0 | 4 2800 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2799.13 K Uncertainty = 113.09 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/24e5c4a4-49f7-4ec4-8d43-1277f9d3c97e/MgO/Dir_lammps/cost_table.out Collected 63 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 63 Total wall time = 22:04:34 Total seconds = 79474 Total GPU hours = 22.08 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2799.132082392955 STD_LMP = 113.08641259290452 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.56291016 PBE_energy_eV_per_atom = -5.52528536 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.15439318 PBE_energy_eV_per_atom = -5.12152845 DH_LMP_raw_PBE = 0.40851698 eV/atom DH_LMP_PBE = 0.28230586 eV/atom DH_PBE = 0.27754579 eV/atom Cp_solid_PBE = 1.88120542e-04 eV/atom/K Cp_liquid_PBE = 2.85171165e-04 eV/atom/K Cp_avg_PBE = 2.36645853e-04 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.40375691 eV/atom MT_PBE = 2751.93478803 K