======================================================================================================= 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: -6.0000000000000008E-008 -3.0000000000000004E-008 -10.584348660000000 -10.184790019999999 5.7613901099999998 -2.0600000003589969E-006 6.1108769100000000 8.6420852700000008 4.1200000007179938E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.584 11.701 10.584 95.768 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 3.1849285402880492E-008 -7.0132581877452735E-002 4.6755054016901915E-002 2.2520829890361712E-008 4.9591222701926584E-002 8.2651998639943242E-002 -9.4479124991334415E-002 2.5700383830603769E-010 -4.9930925085497075E-010 In SUPER-cell, number of atoms: 42 total: 42 POSCAR_STRCT atoms = 42 Too few atoms: 42 < 50. Increasing radius from 11 to 12 Generating solid with radius = 12 *** Generate a supercell from the current unitcell *** The supercell is: -6.1108768699999994 -8.6420852500000009 7.0562283199999989 -3.0554353000000001 8.6420852500000009 8.8202915799999992 -11.203269880000001 2.8806950100000002 -5.2921774199999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.721 12.721 12.721 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -3.4712100060772050E-002 -1.2397192608012272E-002 -6.6944724062479061E-002 -5.6103184358461088E-002 5.4349947646697400E-002 1.5779045308207326E-002 4.2945057170034329E-002 5.5828573774744129E-002 -3.8650550798049493E-002 In SUPER-cell, number of atoms: 66 total: 66 POSCAR_STRCT atoms = 66 Accepted radius = 12 with 66 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps ['Pb'] elements: ['Pb'] counts: [66] 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 = 16142.142870 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 5428.374157 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -3506.697220 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 = 14015.250100 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 5253.773473 New scale = 1.04 ============================== Iteration 3 Current scale = 1.04 Pressure = -1552.897241 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 12300.246531 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 5502.207170 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = -271.625560 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 8663.432550 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 3843.482950 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/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 = 8267.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8273.3939359442720 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 = 9533.636360 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 1273.582331 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/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 = 3027.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3023.0601101373923 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -4136.660170 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/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 = 3008.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 635.43862111999988 3000.5166703526706 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -4041.040340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -3027.617404 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -4171.340424 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1941.256674 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 388.737138 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 703.178635 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/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 | 3 | 1 | 4 750 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 638.31 K Uncertainty = 69.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 638.60506155421137 68.322598402699327 500 1 0 1 625 3 1 4 750 0 4 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: 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 = -1918.122077 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 = -1497.279986 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 = -2337.607240 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 = 100 750 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 3 | 1 | 4 750 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 649.52 K Uncertainty = 36.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 649.39182138529918 36.444970989705894 500 4 0 4 625 3 1 4 750 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 649.39182138529918 36.444970989705894 possibilities: current fit 0 649.39182138529918 36.444970989705894 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 -3.483017 0.127988 997.719825 37.592564 -2549.053640 0.00000377 up 4.710e-05 P1 (1) 1500/1 -3.408254 0.191930 1496.168985 40.076570 -834.512971 0.00000554 up 1.040e-04 P1 (1) 2000/1 -3.338697 0.253394 1975.303525 42.511056 855.533395 0.00000963 up 1.280e-04 P1 (1) 500/1 -3.630928 0.064046 499.265270 33.389955 -2205.892925 0.00000124 up 3.920e-07 P1 (1) 500/2 -3.631877 0.064150 500.071876 33.381591 -2083.676388 0.00000100 up 3.530e-07 P1 (1) 500/3 -3.632292 0.063630 496.021031 33.347222 -1999.428372 0.00000082 up 4.870e-07 P1 (1) 500/4 -3.630063 0.063973 498.695414 33.392471 -1894.425835 0.00000130 up 5.510e-07 P1 (1) 625/1 -3.594584 0.080213 625.292471 34.274003 -1750.722974 -0.00000179 down 6.620e-07 P1 (1) 625/2 -3.606386 0.080664 628.805830 33.964267 -2033.625375 -0.00000362 down 1.550e-06 P1 (1) 625/3 -3.616108 0.080658 628.760846 33.387705 1717.276118 -0.00000211 down 1.070e-06 P1 (1) 625/4 -3.554135 0.079918 622.995103 35.289993 -1447.439190 0.00000314 up 1.420e-05 P1 (1) 750/1 -3.523412 0.096704 753.844074 36.233212 -1585.761002 0.00000165 up 3.070e-05 P1 (1) 750/2 -3.528460 0.096520 752.410356 36.102998 -1837.851195 0.00000185 up 4.440e-05 P1 (1) 750/3 -3.526776 0.095139 741.642995 36.270608 -3182.621256 0.00000297 up 1.930e-05 P1 (1) 750/4 -3.530479 0.096170 749.680449 35.939139 -1334.135653 0.00000200 up 2.340e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 3 | 1 | 4 750 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 649.32 K Uncertainty = 36.49 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/18275636-4789-4c3d-bf13-367aeec5ddf2/Pb/Dir_lammps/cost_table.out Collected 38 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 38 Total wall time = 4:20:09 Total seconds = 15609 Total GPU hours = 4.34 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 649.3227821158491 STD_LMP = 36.48598024989783 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.62187082 PBE_energy_eV_per_atom = -3.49147356 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.53235423 PBE_energy_eV_per_atom = -3.38318726 DH_LMP_raw_PBE = 0.08951660 eV/atom DH_LMP_PBE = 0.05993707 eV/atom DH_PBE = 0.07870678 eV/atom Cp_solid_PBE = 1.81422879e-04 eV/atom/K Cp_liquid_PBE = 1.63671530e-04 eV/atom/K Cp_avg_PBE = 1.72547204e-04 eV/atom/K DeltaT_PBE = 171.43 K DH_raw_PBE = 0.10828630 eV/atom MT_PBE = 852.66268450 K