======================================================================================================= 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: -3.2977720000000019 4.6637540000000000 -5.7119099999999996 -6.5955439999999985 -4.6637540000000000 1.9999999993913775E-006 -3.2977720000000019 4.6637540000000000 5.7119099999999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 8.078 8.078 8.078 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -5.0539189799738177E-002 -0.10107834420734162 -5.0539154407603440E-002 7.1473168390900940E-002 -7.1473180903909930E-002 7.1473193416918823E-002 -8.7536393255495989E-002 0.0000000000000000 8.7536393255495989E-002 In SUPER-cell, number of atoms: 32 total: 32 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps ['Al'] elements: ['Al'] counts: [32] 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 = 9973.531930 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -7850.636700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 619.162568 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 = 44019.647200 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 25048.822300 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = 5707.754004 New scale = 1.0350000000000001 ============================== Iteration 4 Current scale = 1.0350000000000001 Pressure = -3986.253870 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 22093.528570 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 11352.929890 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = 3375.890468 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = 16401.591770 New scale = 1.0650000000000002 ============================== Iteration 2 Current scale = 1.0650000000000002 Pressure = 4508.817580 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/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 = 7608.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7604.6169048661277 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 4663.488770 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/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 = 7614.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7609.8210594818329 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -36.969381 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1154.40 K Uncertainty = 7370.47 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7383.7940974871190 500 1 0 1 1000 1 0 1 1125 1 0 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 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 1841.294104 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 7329.669050 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = -4208.847263 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 = -570.298100 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 3506.445767 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 16015.817652 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 3280.091078 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 5151.707787 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = -8182.598589 Step reduced to 0.005 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -4185.712100 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/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 | 1 | 0 | 1 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 981.53 K Uncertainty = 204.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 981.29038275345920 204.40941231135866 500 1 0 1 1000 1 0 1 1125 1 3 4 1250 0 4 4 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 next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -3231.495319 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 = -5771.929640 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 3653.417150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 2345.843500 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1098.88 K Uncertainty = 36.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1098.8070098638113 36.341692145910088 500 1 0 1 1000 4 0 4 1125 1 3 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1098.8070098638113 36.341692145910088 possibilities: current fit 0 1098.8070098638113 36.341692145910088 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 -3.611662 0.126685 995.631233 17.532409 9934.217479 -0.00000231 down 1.330e-07 1000/2 -3.608699 0.126570 994.731678 17.572773 8750.417470 -0.00000570 down 4.160e-08 1000/3 -3.607961 0.126677 995.570029 17.704483 4142.983052 -0.00000184 down 2.760e-07 1000/4 -3.610334 0.127865 1004.906995 17.579253 8484.214685 -0.00000453 down 3.570e-08 1125/1 -3.576099 0.143773 1129.931601 18.103227 2118.046385 -0.00000539 down 4.040e-07 1125/2 -3.458420 0.141730 1113.875470 19.883057 -9031.712810 0.00000396 up 7.560e-05 1125/3 -3.464640 0.140405 1103.460728 19.603805 -298.114092 0.00000303 up 7.060e-05 1125/4 -3.463581 0.142838 1122.585100 19.684650 -1509.653718 0.00000194 up 8.410e-05 1250/1 -3.427976 0.160378 1260.429805 20.375042 -9166.512050 0.00000716 up 5.300e-05 1250/2 -3.517520 0.156496 1229.927220 18.844707 -715.499719 0.00000200 up 7.600e-06 1250/3 -3.442031 0.162441 1276.643815 20.103568 -6130.152005 0.00000372 up 1.070e-04 1250/4 -3.446332 0.158141 1242.853435 19.863498 -1670.919533 0.00000301 up 1.200e-04 1500/1 -3.407148 0.191725 1506.791265 20.514536 -5818.966094 0.00000371 up 1.210e-04 2000/1 -3.322322 0.253316 1990.844830 21.630510 -3034.937367 0.00000600 up 1.690e-04 500/1 -3.683110 0.062623 492.161814 17.045272 -29.102663 0.00000016 up 1.260e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 1 | 3 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1098.74 K Uncertainty = 36.05 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/cost_table.out Collected 43 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 43 Total wall time = 2:33:51 Total seconds = 9231 Total GPU hours = 2.56 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1098.741752669858 STD_LMP = 36.050831182056406 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.59952294 PBE_energy_eV_per_atom = -3.57542244 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.46714510 PBE_energy_eV_per_atom = -3.44651345 DH_LMP_raw_PBE = 0.13237783 eV/atom DH_LMP_PBE = 0.11487692 eV/atom DH_PBE = 0.11140808 eV/atom Cp_solid_PBE = 1.72760335e-04 eV/atom/K Cp_liquid_PBE = 1.77257892e-04 eV/atom/K Cp_avg_PBE = 1.75009114e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.12890899 eV/atom MT_PBE = 1065.56392727 K