======================================================================================================= 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: -7.5482388299999990 0.0000000000000000 7.5482388299999990 7.5482388299999990 5.0321592199999996 7.5482388299999990 -2.5160796099999994 10.064318439999999 -2.5160796099999994 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.675 11.801 10.675 84.232 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -6.6240617349411571E-002 5.6777672013781345E-002 -2.8388836006890673E-002 0.0000000000000000 2.8388836006890666E-002 8.5166508020672008E-002 6.6240617349411571E-002 5.6777672013781345E-002 -2.8388836006890673E-002 In SUPER-cell, number of atoms: 42 84 total: 126 POSCAR_STRCT atoms = 126 Accepted radius = 11 with 126 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps ['Hf', 'O'] elements: ['Hf', 'O'] counts: [42, 84] 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 = 34655.381400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -13213.295050 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 9792.977260 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -1598.313090 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 = 29814.568000 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -15974.413836 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 7459.247250 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -4415.310060 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 25101.520200 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -18209.981660 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 7067.617220 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = -8761.530720 Step reduced to 0.00125 New scale = 1.0212500000000002 ============================== Iteration 5 Current scale = 1.0212500000000002 Pressure = -1302.185231 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 26652.181000 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = -8125.835918 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 3 Current scale = 1.0262500000000003 Pressure = 5406.447400 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 4 Current scale = 1.0287500000000003 Pressure = -454.634800 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/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 = 6630.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.1824764465255 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: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 39781.402800 New scale = 1.0387500000000003 ============================== Iteration 2 Current scale = 1.0387500000000003 Pressure = 740.568097 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/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 = 9739.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9746.7512740831826 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: 1.0387500000000003 ============================== Iteration 1 Current scale = 1.0387500000000003 Pressure = 45531.517000 New scale = 1.0487500000000003 ============================== Iteration 2 Current scale = 1.0487500000000003 Pressure = 21926.340500 New scale = 1.0587500000000003 ============================== Iteration 3 Current scale = 1.0587500000000003 Pressure = -28.078400 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/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 = 14296.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14287.752399298743 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: 1.0587500000000003 ============================== Iteration 1 Current scale = 1.0587500000000003 Pressure = -28405.311973 Step reduced to 0.005 New scale = 1.0537500000000004 ============================== Iteration 2 Current scale = 1.0537500000000004 Pressure = -7092.573180 New scale = 1.0487500000000005 ============================== Iteration 3 Current scale = 1.0487500000000005 Pressure = -432.144350 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/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 = 13767.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13761.280513589785 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: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = 1597.440070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = 5167.637280 New scale = 1.0587500000000005 ============================== Iteration 2 Current scale = 1.0587500000000005 Pressure = -9603.720700 Step reduced to 0.005 New scale = 1.0537500000000006 ============================== Iteration 3 Current scale = 1.0537500000000006 Pressure = -2340.038830 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = -4331.486806 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: 1.0587500000000003 ============================== Iteration 1 Current scale = 1.0587500000000003 Pressure = -6357.041170 Step reduced to 0.005 New scale = 1.0537500000000004 ============================== Iteration 2 Current scale = 1.0537500000000004 Pressure = 5498.027823 Step reduced to 0.0025 New scale = 1.0562500000000004 ============================== Iteration 3 Current scale = 1.0562500000000004 Pressure = -7646.892793 Step reduced to 0.00125 New scale = 1.0550000000000004 ============================== Iteration 4 Current scale = 1.0550000000000004 Pressure = 8965.683890 Step reduced to 0.000625 New scale = 1.0556250000000005 ============================== Iteration 5 Current scale = 1.0556250000000005 Pressure = 6573.837040 New scale = 1.0562500000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0562500000000006 ============================== Iteration 1 Current scale = 1.0562500000000006 Pressure = -7767.843650 Step reduced to 0.005 New scale = 1.0512500000000007 ============================== Iteration 2 Current scale = 1.0512500000000007 Pressure = 17104.708730 Step reduced to 0.0025 New scale = 1.0537500000000006 ============================== Iteration 3 Current scale = 1.0537500000000006 Pressure = 12145.636570 New scale = 1.0562500000000006 ============================== Iteration 4 Current scale = 1.0562500000000006 Pressure = -8271.174490 Step reduced to 0.00125 New scale = 1.0550000000000006 ============================== Iteration 5 Current scale = 1.0550000000000006 Pressure = 4720.634260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 1020.948262 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 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 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3398.71 K Uncertainty = 107.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3398.9959263215196 107.57322649558036 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 0 4 4 current fit 1 3398.9959263215196 107.57322649558036 possibilities: current fit 0 3398.9959263215196 107.57322649558036 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 -9.988729 0.128315 996.644969 11.593476 -1205.695340 0.00000036 up 1.430e-08 1500/1 -9.913809 0.191671 1488.735705 11.796212 -304.174126 0.00000023 up 4.200e-08 2000/1 -9.836191 0.260642 2024.449155 12.001971 4806.087396 -0.00000067 down 2.960e-09 2800/1 -9.637477 0.358896 2787.602315 12.681320 -8539.708685 0.00000210 up 1.170e-07 3200/1 -9.521273 0.411251 3194.250910 13.067195 12180.783132 0.00000534 up 4.690e-07 3200/2 -9.522348 0.405940 3153.003495 13.061613 -3624.234165 0.00000511 up 2.600e-07 3200/3 -9.518411 0.412308 3202.459025 13.141461 230.069784 0.00000516 up 3.540e-07 3200/4 -9.525974 0.411945 3199.641990 13.073332 -49.447936 0.00000222 up 4.850e-07 3600/1 -9.366621 0.453544 3522.747010 14.273445 36555.519154 0.00001232 up 4.880e-05 3600/2 -9.382092 0.456852 3548.438945 14.055201 42679.876800 0.00000867 up 4.290e-05 3600/3 -9.369567 0.453311 3520.935125 13.952515 34789.217735 0.00001203 up 3.350e-05 3600/4 -9.368390 0.458597 3561.993310 14.419637 36086.499850 0.00000839 up 2.570e-05 500/1 -10.058574 0.064627 501.964963 11.374516 -270.962313 -0.00000028 down 1.770e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 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 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3399.20 K Uncertainty = 107.87 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps/cost_table.out Collected 54 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 54 Total wall time = 15:25:26 Total seconds = 55526 Total GPU hours = 15.42 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3399.200939994033 STD_LMP = 107.8667786589007 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.52781647 PBE_energy_eV_per_atom = -10.44902387 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.35655655 PBE_energy_eV_per_atom = -10.27911451 DH_LMP_raw_PBE = 0.17125992 eV/atom DH_LMP_PBE = 0.09284322 eV/atom DH_PBE = 0.09149266 eV/atom Cp_solid_PBE = 1.96041741e-04 eV/atom/K Cp_liquid_PBE = 1.96041741e-04 eV/atom/K Cp_avg_PBE = 1.96041741e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.16990936 eV/atom MT_PBE = 3349.75368921 K