======================================================================================================= 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: -6.4658739999999995 6.7195320000000009 6.4008880000000001 -9.0522209999999994 -2.2398440000000002 -6.4008869999999991 -2.5863469999999991 -8.9593760000000007 6.4008909999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.311 11.311 11.311 88.877 91.124 88.877 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -4.9569919158793892E-002 -6.9397902930300709E-002 -1.9827963636520247E-002 5.1514577192745103E-002 -1.7171552661051890E-002 -6.8686094978973752E-002 5.2076102349538349E-002 -5.2076102349538349E-002 5.2076102349538349E-002 In SUPER-cell, number of atoms: 91 total: 91 POSCAR_STRCT atoms = 91 Accepted radius = 11 with 91 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps ['Mo'] elements: ['Mo'] counts: [91] 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 = -13533.684660 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 19196.906010 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 2684.675120 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 = 31189.526900 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -35208.905500 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -2073.970013 Converged! 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 = 39974.522200 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -22946.626420 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = 7661.206980 Step reduced to 0.0025 New scale = 1.01 ============================== Iteration 4 Current scale = 1.01 Pressure = -7903.843380 Step reduced to 0.00125 New scale = 1.00875 ============================== Iteration 5 Current scale = 1.00875 Pressure = -204.507352 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 44992.036700 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = -5577.594510 Step reduced to 0.005 New scale = 1.0137500000000002 ============================== Iteration 3 Current scale = 1.0137500000000002 Pressure = 18247.991170 Step reduced to 0.0025 New scale = 1.01625 ============================== Iteration 4 Current scale = 1.01625 Pressure = 4971.264390 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/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 = 6624.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6617.4946550135719 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: 1.01625 ============================== Iteration 1 Current scale = 1.01625 Pressure = 60217.410100 New scale = 1.02625 ============================== Iteration 2 Current scale = 1.02625 Pressure = 11788.254910 New scale = 1.0362500000000001 ============================== Iteration 3 Current scale = 1.0362500000000001 Pressure = -30722.636930 Step reduced to 0.005 New scale = 1.0312500000000002 ============================== Iteration 4 Current scale = 1.0312500000000002 Pressure = -12885.176770 New scale = 1.0262500000000003 ============================== Iteration 5 Current scale = 1.0262500000000003 Pressure = 11788.254890 Step reduced to 0.0025 New scale = 1.0287500000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10816.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10794.463883429211 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.01625 ============================== Iteration 1 Current scale = 1.01625 Pressure = 36656.215600 New scale = 1.02625 ============================== Iteration 2 Current scale = 1.02625 Pressure = -9892.888140 Step reduced to 0.005 New scale = 1.0212500000000002 ============================== Iteration 3 Current scale = 1.0212500000000002 Pressure = 10823.354690 Step reduced to 0.0025 New scale = 1.0237500000000002 ============================== Iteration 4 Current scale = 1.0237500000000002 Pressure = 1943.211060 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10429.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10410.608641865050 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = 7345.477980 New scale = 1.0337500000000002 ============================== Iteration 2 Current scale = 1.0337500000000002 Pressure = -38221.374900 Step reduced to 0.005 New scale = 1.0287500000000003 ============================== Iteration 3 Current scale = 1.0287500000000003 Pressure = -19065.280066 New scale = 1.0237500000000004 ============================== Iteration 4 Current scale = 1.0237500000000004 Pressure = 7345.478020 Step reduced to 0.0025 New scale = 1.0262500000000003 ============================== Iteration 5 Current scale = 1.0262500000000003 Pressure = -8810.580280 Step reduced to 0.00125 New scale = 1.0250000000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -856.033229 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 37.152410 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 2742.766839 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 4187.384070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = -282.762920 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2779.36 K Uncertainty = 9218.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2779.3590520720004 9221.1281424866102 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 31656.933700 New scale = 1.0387500000000003 ============================== Iteration 2 Current scale = 1.0387500000000003 Pressure = -13646.372980 Step reduced to 0.005 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = 9257.539512 Step reduced to 0.0025 New scale = 1.0362500000000003 ============================== Iteration 4 Current scale = 1.0362500000000003 Pressure = -2790.773690 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/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 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 3200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2785.08 K Uncertainty = 9030.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2785.0791247617026 9008.1938775576218 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 3200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 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 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = -6542.064048 Step reduced to 0.005 New scale = 1.0312500000000004 ============================== Iteration 2 Current scale = 1.0312500000000004 Pressure = 16913.943810 Step reduced to 0.0025 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = 8578.023500 New scale = 1.0362500000000003 ============================== Iteration 4 Current scale = 1.0362500000000003 Pressure = -6542.064869 Step reduced to 0.00125 New scale = 1.0350000000000004 ============================== Iteration 5 Current scale = 1.0350000000000004 Pressure = 1965.929463 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -8243.535580 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = 15901.988900 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 4379.495311 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 6189.954310 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -32993.093810 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -13257.649450 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = 6190.087010 Step reduced to 0.0025 New scale = 1.0350000000000006 ============================== Iteration 5 Current scale = 1.0350000000000006 Pressure = -1870.650970 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/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 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2719.70 K Uncertainty = 109.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2720.0076106238921 109.96046473753819 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 1 3 4 3200 0 4 4 current fit 1 2720.0076106238921 109.96046473753819 possibilities: current fit 0 2720.0076106238921 109.96046473753819 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 -10.709632 0.130006 1011.326224 16.081482 -1549.917359 -0.00000034 down 6.040e-09 1500/1 -10.624368 0.192235 1495.411320 16.360631 -6897.741337 0.00000127 up 1.890e-08 2000/1 -10.532738 0.253250 1970.048235 16.572522 -201.551015 0.00000202 up 1.970e-08 2400/1 -10.467379 0.308732 2401.649920 16.654143 16424.074810 -0.00000594 down 1.990e-08 2400/2 -10.465934 0.306996 2388.147120 16.592722 25789.365005 -0.00001077 down 4.730e-08 2400/3 -10.466879 0.308001 2395.967635 16.586077 26042.755350 -0.00001586 down 1.220e-08 2400/4 -10.463040 0.304270 2366.937845 16.622020 23021.043150 -0.00000940 down 5.690e-08 2800/1 -10.012420 0.355885 2768.454190 17.982002 -1738.125923 0.00002230 up 4.060e-05 2800/2 -9.970776 0.356782 2775.435960 18.273069 -17099.975987 0.00001307 up 4.870e-05 2800/3 -10.003310 0.362156 2817.237415 18.125197 -14123.697120 0.00001638 up 5.590e-05 2800/4 -10.362956 0.363451 2827.314075 16.951153 12514.861010 -0.00001386 down 5.150e-08 3200/1 -9.906312 0.415630 3233.216475 18.501817 -14558.513516 0.00000909 up 7.400e-05 3200/2 -9.895924 0.412210 3206.616365 18.583551 -18378.540565 0.00000864 up 8.340e-05 3200/3 -9.903612 0.409862 3188.346565 18.595550 -23298.088300 0.00001203 up 5.420e-05 3200/4 -9.883395 0.409713 3187.191755 18.536427 -10781.059565 0.00001445 up 5.740e-05 500/1 -10.777552 0.063965 497.591072 15.857527 91.624061 0.00000037 up 2.550e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/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 2400 | 4 | 0 | 4 2800 | 1 | 3 | 4 3200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2719.95 K Uncertainty = 110.30 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/5b2d9c69-b5dc-4628-b0da-09e4a7b09bbd/Mo/Dir_lammps/cost_table.out Collected 67 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 67 Total wall time = 31:35:53 Total seconds = 113753 Total GPU hours = 31.60 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2719.954114800177 STD_LMP = 110.30216691094085 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.44213681 PBE_energy_eV_per_atom = -10.58948554 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.98491081 PBE_energy_eV_per_atom = -10.14737734 DH_LMP_raw_PBE = 0.45722601 eV/atom DH_LMP_PBE = 0.39682792 eV/atom DH_PBE = 0.38171011 eV/atom Cp_solid_PBE = 1.71762892e-04 eV/atom/K Cp_liquid_PBE = 2.05725160e-04 eV/atom/K Cp_avg_PBE = 1.88744026e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.44210820 eV/atom MT_PBE = 2616.33301715 K