======================================================================================================= 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: -9.2829169500000006 0.0000000000000000 6.6104225799999998 4.6414569599999993 -8.0392422299999993 6.6104225799999998 4.6414599900000013 8.0392422299999993 6.6104225799999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.396 11.396 11.396 89.730 89.730 89.730 In UNIT-cell, number of atoms: 2 1 total: 3 Inverse Matrix is: -7.1816506627980406E-002 3.5908253313990203E-002 3.5908253313990203E-002 1.3533863577675297E-008 -6.2194923364189247E-002 6.2194909830325669E-002 5.0425419751808566E-002 5.0425419751808566E-002 5.0425419751808566E-002 In SUPER-cell, number of atoms: 108 54 total: 162 POSCAR_STRCT atoms = 162 Accepted radius = 11 with 162 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps ['B', 'Ta'] elements: ['B', 'Ta'] counts: [108, 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 = -3265.009401 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 = 29162.358800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -44556.893700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -8436.603830 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 29162.376800 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 10377.987771 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 26756.993240 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -42934.471000 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -9315.570050 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 26756.101630 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = 8891.528888 New scale = 1.0100000000000002 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 24407.286288 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -42017.059400 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = -4519.142890 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/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 = 6610.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6613.9856360875292 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: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 107021.153400 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 14784.207920 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -24449.968780 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = -1475.476470 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/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 = 9753.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9734.0463593448258 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 70016.362690 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = 42739.277300 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -9882.775065 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = 4437.508810 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/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 = 14264.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14248.746839742660 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: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -22967.041508 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = -9340.579170 New scale = 1.0350000000000008 ============================== Iteration 3 Current scale = 1.0350000000000008 Pressure = 24928.722500 Step reduced to 0.0025 New scale = 1.0375000000000008 ============================== Iteration 4 Current scale = 1.0375000000000008 Pressure = -2945.234800 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13753.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13751.195506957190 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 5775.741930 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = -42906.025000 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 3 Current scale = 1.0425000000000009 Pressure = -18139.678005 New scale = 1.037500000000001 ============================== Iteration 4 Current scale = 1.037500000000001 Pressure = 6354.751560 Step reduced to 0.0025 New scale = 1.040000000000001 ============================== Iteration 5 Current scale = 1.040000000000001 Pressure = 17077.826700 New scale = 1.0425000000000009 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = -16296.135934 Step reduced to 0.005 New scale = 1.037500000000001 ============================== Iteration 2 Current scale = 1.037500000000001 Pressure = 21983.528000 Step reduced to 0.0025 New scale = 1.040000000000001 ============================== Iteration 3 Current scale = 1.040000000000001 Pressure = -903.851030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.040000000000001 ============================== Iteration 1 Current scale = 1.040000000000001 Pressure = 2598.989100 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 4777.142965 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 8454.259200 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -37292.096760 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = 3801.623533 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0500000000000007 ============================== Iteration 1 Current scale = 1.0500000000000007 Pressure = -18782.907840 Step reduced to 0.005 New scale = 1.0450000000000008 ============================== Iteration 2 Current scale = 1.0450000000000008 Pressure = 10377.520210 Step reduced to 0.0025 New scale = 1.0475000000000008 ============================== Iteration 3 Current scale = 1.0475000000000008 Pressure = 5705.934465 New scale = 1.0500000000000007 ============================== Iteration 4 Current scale = 1.0500000000000007 Pressure = -1149.689359 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/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 | 1 | 0 | 1 3200 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2952.93 K Uncertainty = 361.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2954.7519988009758 359.48163769699329 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 3 4 3600 0 4 4 === 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 next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 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: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 26086.072300 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -23747.312380 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -9857.522673 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = 1316.584619 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = 28632.689700 New scale = 1.0400000000000007 ============================== Iteration 2 Current scale = 1.0400000000000007 Pressure = -22497.134520 Step reduced to 0.005 New scale = 1.0350000000000008 ============================== Iteration 3 Current scale = 1.0350000000000008 Pressure = -11727.838035 New scale = 1.030000000000001 ============================== Iteration 4 Current scale = 1.030000000000001 Pressure = 19115.771100 Step reduced to 0.0025 New scale = 1.0325000000000009 ============================== Iteration 5 Current scale = 1.0325000000000009 Pressure = 2927.502278 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = 2503.778790 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 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 | 4 | 0 | 4 3200 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3117.15 K Uncertainty = 116.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3117.2734966086059 116.42645077617662 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 1 3 4 3600 0 4 4 current fit 1 3117.2734966086059 116.42645077617662 possibilities: current fit 0 3117.2734966086059 116.42645077617662 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ --- 1000/1 -8.924819 0.128466 996.929824 9.565695 -2019.503117 0.00000035 up 1.930e-09 1500/1 -8.855097 0.192028 1490.191720 9.701939 -2528.512937 0.00000109 up 1.440e-08 2000/1 -8.785199 0.258719 2007.736345 9.828306 460.704459 0.00000049 up 2.020e-08 2800/1 -8.624732 0.362627 2814.093665 10.112288 6333.353402 -0.00000842 down 1.750e-07 2800/2 -8.614067 0.358355 2780.937590 10.096491 16468.305035 -0.00000279 down 4.890e-08 2800/3 -8.615207 0.362410 2812.402835 10.207851 -11414.704455 -0.00001912 down 1.900e-07 2800/4 -8.516607 0.363622 2821.813670 10.339480 8263.210124 -0.00000104 down 1.130e-06 3200/1 -8.329619 0.406577 3155.155950 10.836106 -1267.564537 0.00001350 up 2.220e-06 3200/2 -8.343292 0.411528 3193.577185 10.738611 11038.029745 0.00000745 up 6.440e-06 3200/3 -8.337800 0.416250 3230.219200 10.850239 -10108.941936 0.00000630 up 4.920e-06 3200/4 -8.339229 0.410326 3184.247170 10.790687 234.157667 0.00001041 up 4.500e-06 3600/1 -8.063400 0.454592 3527.763265 11.339606 23059.494685 0.00003637 up 1.860e-05 3600/2 -8.009587 0.446494 3464.918985 11.438817 32703.841850 0.00004330 up 3.280e-05 3600/3 -8.024325 0.454048 3523.545330 11.484661 17231.937635 0.00002786 up 3.030e-05 3600/4 -8.064725 0.454429 3526.503355 11.265134 32213.013550 0.00003318 up 4.210e-05 500/1 -8.992117 0.064511 500.624134 9.413866 1942.383625 -0.00000010 down 4.180e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 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 | 4 | 0 | 4 3200 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3116.81 K Uncertainty = 115.76 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/cost_table.out Collected 69 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 69 Total wall time = 30:06:31 Total seconds = 108391 Total GPU hours = 30.11 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3116.8077455974603 STD_LMP = 115.75967751205839 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.54350340 PBE_energy_eV_per_atom = -8.54868853 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.32477747 PBE_energy_eV_per_atom = -8.34293168 DH_LMP_raw_PBE = 0.21872593 eV/atom DH_LMP_PBE = 0.11115942 eV/atom DH_PBE = 0.09819035 eV/atom Cp_solid_PBE = 2.24096878e-04 eV/atom/K Cp_liquid_PBE = 8.04203125e-04 eV/atom/K Cp_avg_PBE = 3.36145317e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.20575685 eV/atom MT_PBE = 2753.16692416 K