======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: 5.4719106000000002 0.0000000000000000 -12.636832320000000 11.855806300000001 -5.1589652399999997 4.7388121199999995 -4.5599255000000003 -12.897413100000000 -1.5796040399999995 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.771 13.771 13.771 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 2.6553640203687768E-002 6.2479153420441816E-002 -2.4991661368176720E-002 -1.1044861581594421E-003 -2.5403181637667138E-002 -6.7373655647725891E-002 -6.7635688522046850E-002 2.7054275408818738E-002 -1.0821710163527495E-002 In SUPER-cell, number of atoms: 117 117 total: 234 POSCAR_STRCT atoms = 234 Accepted radius = 14 with 234 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/Dir_lammps ['Ta', 'C'] elements: ['Ta', 'C'] counts: [117, 117] solid atom IDs: 1:234 liquid atom IDs: 235:468 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 = -13234.714300 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 23566.929400 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 4982.115741 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 31246.353300 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -44910.894400 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -7869.162490 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 31246.237000 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 11362.389052 New scale = 1.0025 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 30128.705300 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -43854.849800 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -10190.110610 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 30033.668600 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = 10485.648536 New scale = 1.0075 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 70874.451300 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = 5967.584370 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = -40195.101470 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = -23142.922710 New scale = 1.0175000000000003 ============================== Iteration 5 Current scale = 1.0175000000000003 Pressure = 34175.574300 Step reduced to 0.0025 New scale = 1.0200000000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/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 = 6609.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6632.7382570756763 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 92418.830300 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 32635.918600 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -11533.898072 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = 17889.571570 Step reduced to 0.0025 New scale = 1.0375000000000003 ============================== Iteration 5 Current scale = 1.0375000000000003 Pressure = 1261.809970 Converged! Now running full trajectory... Completed! ============================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 3399.4070576152994 STD_LMP = 107.6849680472136 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 3399.4070576152994 STD_LMP = 107.6849680472136 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end === Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/Dir_lammps/summary.out Collected 5 folhase_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 = 9703.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9734.5177039529754 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: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 48754.676900 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = -3029.190320 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/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 = 14282.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14274.391314241740 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: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 28386.500990 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = -19792.508870 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = -3226.915133 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/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 Unc278.76 K Uncertainty = 13774.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13764.606563930784 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: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.04250Pressure = -1042.079360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 210.693220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 5379.584006 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = -37645.254200 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = -16369.113300 New scale = 1.0425000000000006 ============================== Iteration 4 Current scale = 1.0425000000000006 Pressure = 3443.586840 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: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = -7139.131380 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 15656.667210 Step reduced to 0.0025 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = 4208.185640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 11707.306100 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -27503.428100 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -9705.053450 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = 11192.299700 Step reduced to 0.0025 New scale = 1.0475000000000005 ============================== Iteration 5 Current scale = 1.0475000000000005 Pressure = 1387.146950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 11319.239200 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = -30245.940490 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = -15360.527909 New scale = 1.0475000000000008 ============================== Iteration 4 Current scale = 1.0475000000000008 Pressure = 2645.610930 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/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 = 3398.91 K Uncertainty = 107.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3398.6367372344748 107.66302170836725 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 3398.6367372344748 107.66302170836725 possibilities: current fit 0 3398.6367372344748 107.66302170836725 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 -10.988340 0.129428 1003.440843 11.515512 -231.724033 -0.00000015 down 1.390e-08 P1 (1) 1500/1 -10.916562 0.192302 1490.898265 11.684107 -8557.610915 0.00000120 up 3.250e-09 P1 (1) 2000/1 -10.803305 0.259277 2010.149300 11.774097 21080.560835 -0.00000434 down 5.240e-08 P1 (1) 2800/1 -10.666830 0.366832 2844.009255 12.079689 14117.488006 -0.00003623 down 2.210e-07 P1 (1) 3200/1 -10.583355 0.420428 3259.534440 12.434353 -20023.552140 -0.00004966 down 1.100e-07 P1 (1) 3200/2 -10.521973 0.423861 3286.154740 12.623671 -34744.466150 -0.00004537 down 1.630e-06 P1 (1) 3200/3 -10.554885 0.418250 3242.649100 12.555878 -34611.087750 -0.00005225 down 1.320e-07 P1 (1) 3200/4 -10.512440 0.419783 3254.534805 12.627225 -30833.567950 -0.00004320 down 5.230e-07 P1 (1) 3600/1 -10.270464 0.471807 3657.873345 13.163722 -23055.927460 -0.00002590 down 7.540e-06 P1 (1) 3600/2 -10.252919 0.463925 3596.769080 13.151896 -20451.595645 -0.00001129 down 1.130e-05 P1 (1) 3600/3 -10.215676 0.464981 3604.954205 13.295446 -26296.620560 -0.00001930 down 9.550e-06 P1 (1) 3600/4 -10.183408 0.464476 3601.039240 13.205548 -6692.231644 -0.00000807 down 1.210e-05 P1 (1) 500/1 -11.053846 0.064580 500.683586 11.379794 1727.837551 0.00000001 up 1.510e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/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 = 3399.41 K Uncertainty = 107.68 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/Dir_lammps/cost_table.out Collected 59 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 59 Total wall time = 2:53:44 Total seconds = 10424 Total GPU hours = 2.90 ====================================