======================================================================================================= 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: 5.1087629999999997 -7.2248849999999996 -5.8990919999999996 7.6631470000000004 7.2248849999999996 -4.4243189999999997 6.8116849999999989 -2.4082949999999999 8.8486379999999993 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.635 11.424 11.424 91.910 90.000 83.834 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 3.8633301724767789E-002 5.6662175862992756E-002 5.4086622414674893E-002 -7.1026450022407817E-002 6.1920482386979961E-002 -1.6390725488115227E-002 -4.9070888233396996E-002 -2.6765939036398356E-002 6.6914847590995891E-002 In SUPER-cell, number of atoms: 76 total: 76 POSCAR_STRCT atoms = 76 Accepted radius = 11 with 76 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps ['Au'] elements: ['Au'] counts: [76] 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 = 10499.847690 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -17420.904800 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -4302.665799 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 41401.781400 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 14260.988200 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -6010.235398 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = 3277.622720 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 44292.265200 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 21687.195880 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = 4564.592688 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 34197.266360 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = 20043.989900 New scale = 1.0600000000000003 ============================== Iteration 3 Current scale = 1.0600000000000003 Pressure = 8453.281350 New scale = 1.0700000000000003 ============================== Iteration 4 Current scale = 1.0700000000000003 Pressure = 82.886570 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7590.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7597.4239314173910 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 27112.694000 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 6316.769510 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -10593.700857 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = -2448.624390 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7607.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7617.0732789998083 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -13968.193648 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = -5351.301820 New scale = 1.0250000000000006 ============================== Iteration 3 Current scale = 1.0250000000000006 Pressure = 4718.787426 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/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 1000 | 1 | 0 | 1 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1014.72 K Uncertainty = 3490.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1014.7184720000000 3506.9973940906762 500 1 0 1 1000 1 0 1 1125 0 1 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 10029.956560 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -10270.187147 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -1444.663210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 3903.779483 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 7677.059130 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -10873.615180 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -2079.581121 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 3096.568690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 7804.318905 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = -12106.881799 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 3 Current scale = 1.0300000000000007 Pressure = -2908.347018 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = -2470.702565 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 2 | 2 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 863.97 K Uncertainty = 222.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 864.29068482333969 223.45786825453067 500 1 0 1 1000 2 2 4 1125 0 4 4 1250 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 next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 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: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 15556.025650 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -10263.608980 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 1859.386204 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 750, 750, 1 Adaptive temp step = 100 750 Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 1000 | 2 | 2 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 938.23 K Uncertainty = 132.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 938.27142014253070 132.29756869191198 500 1 0 1 750 1 0 1 1000 2 2 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 28585.265300 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 4713.759262 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 875, 875, 1 Adaptive temp step = 100 875 Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 1 | 0 | 1 1000 | 2 | 2 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 977.45 K Uncertainty = 70.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 977.58824378736404 69.677556521416619 500 1 0 1 750 1 0 1 875 1 0 1 1000 2 2 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 1478.270464 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 7322.577080 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -12101.189160 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -2950.847125 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -950.806120 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 2 | 2 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 999.05 K Uncertainty = 33.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 999.09918569427793 33.742080921656836 500 1 0 1 750 1 0 1 875 4 0 4 1000 2 2 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 999.09918569427793 33.742080921656836 possibilities: current fit 0 999.09918569427793 33.742080921656836 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 -3.132289 0.127982 996.670746 19.370303 3716.267241 -0.00000204 down 4.230e-07 1000/2 -3.101601 0.128638 1001.775329 19.804753 -767.439542 -0.00000071 down 2.450e-09 1000/3 -3.037159 0.127438 992.428543 20.733594 -1060.587972 0.00000489 up 2.640e-05 1000/4 -3.027433 0.129719 1010.193715 20.962344 -5470.709866 0.00000264 up 2.450e-05 1125/1 -3.007116 0.144301 1123.753625 21.080582 -673.722243 0.00000705 up 1.920e-05 1125/2 -3.000105 0.143643 1118.633270 21.354615 -7345.205009 0.00000913 up 3.970e-05 1125/3 -2.998052 0.144416 1124.652615 21.394900 -10452.547630 0.00000520 up 3.400e-05 1125/4 -2.996210 0.145058 1129.648235 21.356903 -3443.646881 0.00000666 up 3.500e-05 1250/1 -2.973948 0.159735 1243.944815 21.700577 -9106.877425 0.00000679 up 4.440e-05 1500/1 -2.925194 0.190769 1485.626780 22.351334 -4309.430331 0.00000673 up 4.800e-05 2000/1 -2.856162 0.257119 2002.331965 23.367777 -2224.698473 0.00000169 up 9.110e-05 500/1 -3.208407 0.063884 497.504429 18.672990 1358.252380 0.00000026 up 6.220e-08 750/1 -3.169539 0.095997 747.581588 19.068149 -30.512279 0.00000034 up 8.090e-08 875/1 -3.153791 0.113025 880.188703 19.108828 7099.615671 -0.00000897 down 4.290e-07 875/2 -3.153994 0.112607 876.938633 19.195476 1169.678106 -0.00000155 down 1.560e-07 875/3 -3.156778 0.111166 865.712115 19.078168 7413.724004 -0.00000414 down 1.630e-07 875/4 -3.153162 0.111085 865.078454 19.181670 2711.844253 -0.00000221 down 1.740e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 2 | 2 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 998.95 K Uncertainty = 33.98 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/fc96e83b-45a2-42d4-8e61-f322b92ccad1/Au/Dir_lammps/cost_table.out Collected 60 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 60 Total wall time = 23:58:10 Total seconds = 86290 Total GPU hours = 23.97 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 998.9529015749578 STD_LMP = 33.977767840679064 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.13897957 PBE_energy_eV_per_atom = -3.07480904 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.01131406 PBE_energy_eV_per_atom = -2.95717919 DH_LMP_raw_PBE = 0.12766552 eV/atom DH_LMP_PBE = 0.09804669 eV/atom DH_PBE = 0.08801102 eV/atom Cp_solid_PBE = 1.76563015e-04 eV/atom/K Cp_liquid_PBE = 1.78862842e-04 eV/atom/K Cp_avg_PBE = 1.77712929e-04 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.11762985 eV/atom MT_PBE = 896.70405393 K