======================================================================================================= 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: 6.8653348200000011 2.3782224400000000 8.6526284400000009 -2.7461339100000011 -9.5128897600000002 4.3263142200000004 8.2384018000000001 -4.7564448800000001 -4.3263142200000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.299 10.805 10.450 88.017 86.206 91.898 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 4.8553106560732570E-002 -2.4276553280366285E-002 7.2829659841098862E-002 1.8688094073828508E-002 -7.9424399430976553E-002 -4.2048211283319537E-002 7.1911353473329331E-002 4.1092201984759616E-002 -4.6228727232854566E-002 In SUPER-cell, number of atoms: 90 total: 90 POSCAR_STRCT atoms = 90 Accepted radius = 11 with 90 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps ['Os'] elements: ['Os'] counts: [90] 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 = -36717.850250 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 5468.096034 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -15750.468400 Step reduced to 0.00125 New scale = 0.99625 ============================== Iteration 4 Current scale = 0.99625 Pressure = -5171.646370 New scale = 0.995 ============================== Iteration 5 Current scale = 0.995 Pressure = 5468.096034 Step reduced to 0.000625 New scale = 0.995625 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.995625 ============================== Iteration 1 Current scale = 0.995625 Pressure = 22194.729240 New scale = 1.005625 ============================== Iteration 2 Current scale = 1.005625 Pressure = -78193.262300 Step reduced to 0.005 New scale = 1.000625 ============================== Iteration 3 Current scale = 1.000625 Pressure = -29276.442010 New scale = 0.9956250000000001 ============================== Iteration 4 Current scale = 0.9956250000000001 Pressure = 22194.729240 Step reduced to 0.0025 New scale = 0.998125 ============================== Iteration 5 Current scale = 0.998125 Pressure = -3528.677666 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.998125 ============================== Iteration 1 Current scale = 0.998125 Pressure = 24787.174030 New scale = 1.008125 ============================== Iteration 2 Current scale = 1.008125 Pressure = -75068.880600 Step reduced to 0.005 New scale = 1.003125 ============================== Iteration 3 Current scale = 1.003125 Pressure = -27405.288100 New scale = 0.998125 ============================== Iteration 4 Current scale = 0.998125 Pressure = 24787.174030 Step reduced to 0.0025 New scale = 1.000625 ============================== Iteration 5 Current scale = 1.000625 Pressure = -1444.316044 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.000625 ============================== Iteration 1 Current scale = 1.000625 Pressure = 32148.625917 New scale = 1.010625 ============================== Iteration 2 Current scale = 1.010625 Pressure = -62612.344100 Step reduced to 0.005 New scale = 1.0056250000000002 ============================== Iteration 3 Current scale = 1.0056250000000002 Pressure = -16558.910753 New scale = 1.0006250000000003 ============================== Iteration 4 Current scale = 1.0006250000000003 Pressure = 32148.625917 Step reduced to 0.0025 New scale = 1.0031250000000003 ============================== Iteration 5 Current scale = 1.0031250000000003 Pressure = 7502.666479 New scale = 1.0056250000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/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 = 6630.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6618.2453213600675 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: 1.0056250000000002 ============================== Iteration 1 Current scale = 1.0056250000000002 Pressure = 136911.971000 New scale = 1.0156250000000002 ============================== Iteration 2 Current scale = 1.0156250000000002 Pressure = 44720.284390 New scale = 1.0256250000000002 ============================== Iteration 3 Current scale = 1.0256250000000002 Pressure = -32543.821820 Step reduced to 0.005 New scale = 1.0206250000000003 ============================== Iteration 4 Current scale = 1.0206250000000003 Pressure = 3550.203670 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/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 = 9746.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9759.9975881222163 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: 1.0206250000000003 ============================== Iteration 1 Current scale = 1.0206250000000003 Pressure = 95811.796100 New scale = 1.0306250000000003 ============================== Iteration 2 Current scale = 1.0306250000000003 Pressure = 22936.976840 New scale = 1.0406250000000004 ============================== Iteration 3 Current scale = 1.0406250000000004 Pressure = -33488.066759 Step reduced to 0.005 New scale = 1.0356250000000005 ============================== Iteration 4 Current scale = 1.0356250000000005 Pressure = -7266.571910 New scale = 1.0306250000000006 ============================== Iteration 5 Current scale = 1.0306250000000006 Pressure = 22936.977040 Step reduced to 0.0025 New scale = 1.0331250000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/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 = 14255.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14310.361694753528 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: 1.0331250000000005 ============================== Iteration 1 Current scale = 1.0331250000000005 Pressure = -30985.323730 Step reduced to 0.005 New scale = 1.0281250000000006 ============================== Iteration 2 Current scale = 1.0281250000000006 Pressure = 818.750840 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/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 = 14387.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14395.939021744562 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: 1.0206250000000003 ============================== Iteration 1 Current scale = 1.0206250000000003 Pressure = 21277.908200 New scale = 1.0306250000000003 ============================== Iteration 2 Current scale = 1.0306250000000003 Pressure = -44962.822340 Step reduced to 0.005 New scale = 1.0256250000000005 ============================== Iteration 3 Current scale = 1.0256250000000005 Pressure = -12093.419300 New scale = 1.0206250000000006 ============================== Iteration 4 Current scale = 1.0206250000000006 Pressure = 21277.908100 Step reduced to 0.0025 New scale = 1.0231250000000005 ============================== Iteration 5 Current scale = 1.0231250000000005 Pressure = 804.474400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0231250000000005 ============================== Iteration 1 Current scale = 1.0231250000000005 Pressure = -4750.428350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0231250000000005 ============================== Iteration 1 Current scale = 1.0231250000000005 Pressure = -5809.784236 Step reduced to 0.005 New scale = 1.0181250000000006 ============================== Iteration 2 Current scale = 1.0181250000000006 Pressure = 32202.583000 Step reduced to 0.0025 New scale = 1.0206250000000006 ============================== Iteration 3 Current scale = 1.0206250000000006 Pressure = 18646.098300 New scale = 1.0231250000000005 ============================== Iteration 4 Current scale = 1.0231250000000005 Pressure = -5809.781812 Step reduced to 0.00125 New scale = 1.0218750000000005 ============================== Iteration 5 Current scale = 1.0218750000000005 Pressure = 8357.635190 Step reduced to 0.000625 New scale = 1.0225000000000006 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: 1.0281250000000006 ============================== Iteration 1 Current scale = 1.0281250000000006 Pressure = 5776.605594 New scale = 1.0381250000000006 ============================== Iteration 2 Current scale = 1.0381250000000006 Pressure = -57356.646700 Step reduced to 0.005 New scale = 1.0331250000000007 ============================== Iteration 3 Current scale = 1.0331250000000007 Pressure = -25785.464106 New scale = 1.0281250000000008 ============================== Iteration 4 Current scale = 1.0281250000000008 Pressure = 5776.606030 Step reduced to 0.0025 New scale = 1.0306250000000008 ============================== Iteration 5 Current scale = 1.0306250000000008 Pressure = -13758.813990 Step reduced to 0.00125 New scale = 1.0293750000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0293750000000008 ============================== Iteration 1 Current scale = 1.0293750000000008 Pressure = 8298.685020 New scale = 1.0393750000000008 ============================== Iteration 2 Current scale = 1.0393750000000008 Pressure = -40131.393360 Step reduced to 0.005 New scale = 1.034375000000001 ============================== Iteration 3 Current scale = 1.034375000000001 Pressure = -21261.303604 New scale = 1.029375000000001 ============================== Iteration 4 Current scale = 1.029375000000001 Pressure = 8298.686540 Step reduced to 0.0025 New scale = 1.031875000000001 ============================== Iteration 5 Current scale = 1.031875000000001 Pressure = -8461.527259 Step reduced to 0.00125 New scale = 1.030625000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.030625000000001 ============================== Iteration 1 Current scale = 1.030625000000001 Pressure = 15351.253600 New scale = 1.040625000000001 ============================== Iteration 2 Current scale = 1.040625000000001 Pressure = -48260.264010 Step reduced to 0.005 New scale = 1.0356250000000011 ============================== Iteration 3 Current scale = 1.0356250000000011 Pressure = -21836.797740 New scale = 1.0306250000000012 ============================== Iteration 4 Current scale = 1.0306250000000012 Pressure = 15351.251300 Step reduced to 0.0025 New scale = 1.0331250000000012 ============================== Iteration 5 Current scale = 1.0331250000000012 Pressure = 354.480906 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.95 K Uncertainty = 106.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.8558330436272 106.56737334861582 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.8558330436272 106.56737334861582 possibilities: current fit 0 2997.8558330436272 106.56737334861582 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 -11.094402 0.127664 993.166401 14.488997 2580.242782 0.00000114 up 6.370e-09 1500/1 -11.021352 0.188824 1468.967440 14.623525 2414.394481 0.00000164 up 2.230e-09 2000/1 -10.943286 0.252718 1966.033930 14.807032 -6972.051259 0.00000193 up 4.470e-09 2800/1 -10.836191 0.360898 2807.626950 14.866605 33550.500075 -0.00001407 down 5.080e-08 2800/2 -10.817957 0.367412 2858.302115 14.901636 32872.187958 -0.00005885 down 1.380e-07 2800/3 -10.828048 0.354214 2755.630715 14.876852 33720.988430 -0.00001281 down 6.440e-08 2800/4 -10.832138 0.354088 2754.650685 14.824253 46493.631350 -0.00001836 down 3.260e-08 3200/1 -10.230587 0.405839 3157.245700 16.340850 28730.398710 0.00003249 up 2.970e-05 3200/2 -10.227936 0.408624 3178.915825 16.392909 17740.809844 0.00002749 up 3.860e-05 3200/3 -10.187480 0.408471 3177.722370 16.664033 -981.746110 0.00002955 up 2.970e-05 3200/4 -10.150618 0.408126 3175.035660 16.884727 -21935.135705 0.00002253 up 4.430e-05 3600/1 -10.048790 0.462165 3595.437415 17.329871 -22187.223885 0.00002521 up 7.690e-05 500/1 -11.158226 0.063241 491.985042 14.373375 -28.838959 0.00000034 up 5.910e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.72 K Uncertainty = 106.68 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/797e196b-6bb7-4e2a-a1be-cd2d54fadffa/Os2/Dir_lammps/cost_table.out Collected 70 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 70 Total wall time = 29:37:34 Total seconds = 106654 Total GPU hours = 29.63 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2997.7227566848137 STD_LMP = 106.68127993690163 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.82240833 PBE_energy_eV_per_atom = -10.90116435 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.18684486 PBE_energy_eV_per_atom = -173310.72870080 DH_LMP_raw_PBE = 0.63556347 eV/atom DH_LMP_PBE = 0.54904434 eV/atom DH_PBE = -173299.91405558 eV/atom Cp_solid_PBE = 1.44198553e-04 eV/atom/K Cp_liquid_PBE = 3.85413542e-04 eV/atom/K Cp_avg_PBE = 2.16297830e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = -173299.82753645 eV/atom MT_PBE = -946198800.40022838 K