======================================================================================================= 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) ======================================================================================================= *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -14.511086900000000 4.1199999998298154E-006 14.217907360000000 8.8817841970012523E-016 15.080372700000000 6.0000000000000008E-008 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.511 14.218 15.080 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -1.7127886216481025E-026 -2.7983594263029279E-010 6.6311358471929621E-002 4.3049151284621124E-018 7.0333838495343901E-002 -1.9215401393153042E-008 -6.8912825544446291E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 180 total: 180 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps ['Ag'] elements: ['Ag'] counts: [180] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 24852.369000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 3646.792539 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 43656.975200 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 24933.508600 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 9129.162050 New scale = 1.04 ============================== Iteration 4 Current scale = 1.04 Pressure = -4316.395972 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 22960.060580 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 11542.078560 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = 1497.105480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 16491.945920 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 8100.176440 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 1344.802231 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/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 = 7588.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7590.1971673935905 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 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 9395.608110 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = -804.674963 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/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 = 7600.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7608.2153071667162 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 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -6346.066336 Step reduced to 0.005 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = -538.676218 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/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 = 3503.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1014.7184720000000 3501.2113927751811 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 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -5519.401830 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 513.341920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 2476.395330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 3675.340330 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -455.582460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -3547.194497 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -558.159870 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 3 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 763.39 K Uncertainty = 240.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 762.83470079841686 240.49279877656076 500 1 0 1 1000 1 3 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 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 30764.603800 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 11578.233600 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = -3584.504373 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 750, 750, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 1000 | 1 | 3 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 877.04 K Uncertainty = 147.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 876.28479174069162 147.75048874519365 500 1 0 1 750 1 0 1 1000 1 3 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 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1443.292135 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 875, 875, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 1 | 0 | 1 1000 | 1 | 3 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 937.23 K Uncertainty = 83.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 936.31768165715744 84.268704213912812 500 1 0 1 750 1 0 1 875 1 0 1 1000 1 3 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 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 3749.399920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 4026.570600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 6596.933560 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -6448.905028 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -331.786737 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 1125, 1125, 4 Adaptive temp step = 100 875, 875, 4 Adaptive temp step = 100 1000, 1000, 4 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 1 | 3 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 974.78 K Uncertainty = 32.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 974.73672301555246 32.935515198002101 500 1 0 1 750 1 0 1 875 4 0 4 1000 1 3 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 974.73672301555246 32.935515198002101 possibilities: current fit 0 974.73672301555246 32.935515198002101 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 -2.622106 0.128949 1000.374376 20.201048 1305.083938 0.00000029 up 2.550e-06 1000/2 -2.599117 0.127941 992.549429 20.508966 486.385394 0.00000427 up 1.220e-05 1000/3 -2.583685 0.129381 1003.726189 20.745079 61.429207 0.00000498 up 2.130e-05 1000/4 -2.599079 0.128755 998.870041 20.505346 979.275467 0.00000266 up 1.120e-05 1125/1 -2.544929 0.144553 1121.423970 21.378851 -2210.760723 0.00000428 up 3.440e-05 1125/2 -2.545319 0.145065 1125.398215 21.416643 -2953.348303 0.00000484 up 3.260e-05 1125/3 -2.544585 0.143277 1111.527625 21.371162 -1517.538487 0.00000585 up 3.090e-05 1125/4 -2.547009 0.145125 1125.862530 21.407049 -3367.044126 0.00000432 up 2.540e-05 1250/1 -2.517179 0.161571 1253.447915 21.891399 -3662.364671 0.00000436 up 4.870e-05 1500/1 -2.462841 0.193475 1500.960095 22.787786 -2950.746779 0.00000540 up 5.770e-05 2000/1 -2.374521 0.255687 1983.588810 24.297275 1040.178326 0.00000744 up 1.290e-04 500/1 -2.757112 0.064265 498.562515 18.707413 67.654700 -0.00000014 down 5.960e-08 750/1 -2.721269 0.095687 742.330741 18.974002 4839.595318 -0.00000158 down 1.110e-07 875/1 -2.690796 0.112731 874.557272 19.294882 5349.901070 -0.00000293 down 1.100e-07 875/2 -2.693982 0.113061 877.111214 19.316085 2994.616593 -0.00000669 down 1.870e-07 875/3 -2.673450 0.113749 882.452785 19.723547 -4011.148314 -0.00000444 down 2.670e-06 875/4 -2.665402 0.114342 887.048933 19.726662 -819.396296 -0.00000476 down 2.150e-06 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 1 | 3 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 974.69 K Uncertainty = 32.85 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/f495d0ee-ac63-4277-bebb-8e9d5ab6c77e/Ag/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 49 Total wall time = 14:54:40 Total seconds = 53680 Total GPU hours = 14.91 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 974.6920112917284 STD_LMP = 32.85119883216438 SOLID (PBE present only): lammps_poteng_eV_per_atom = -2.67256465 PBE_energy_eV_per_atom = -2.52917125 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -2.59363074 PBE_energy_eV_per_atom = -2.44804533 DH_LMP_raw_PBE = 0.07893391 eV/atom DH_LMP_PBE = 0.05521537 eV/atom DH_PBE = 0.05740738 eV/atom Cp_solid_PBE = 2.63132878e-04 eV/atom/K Cp_liquid_PBE = 2.11237825e-04 eV/atom/K Cp_avg_PBE = 2.37185351e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.08112591 eV/atom MT_PBE = 1013.38643952 K