======================================================================================================= 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: 6.3969245100000007 4.5233118599999997 -8.3098492800000017 -6.3969245599999995 9.0466237199999995 0.0000000000000000 6.3969245700000004 4.5233118599999997 8.3098533600000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.421 11.080 11.421 90.000 93.372 90.000 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 5.2108386261584684E-002 -5.2108373469408539E-002 5.2108360677232388E-002 3.6846167827426522E-002 7.3692317333597254E-002 3.6846149736570022E-002 -6.0169548444249599E-002 1.8812023745468647E-010 6.0169548068009136E-002 In SUPER-cell, number of atoms: 96 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/f53ec881-7d02-4a66-9bbb-135e02526e72/Pd/Dir_lammps ['Pd'] elements: ['Pd'] counts: [96] 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 = 11892.883890 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -20708.184600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -5069.160700 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 11892.883890 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 3253.741831 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 56599.143100 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = 21328.257100 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = -9853.041000 Step reduced to 0.005 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 5747.494520 Step reduced to 0.0025 New scale = 1.0200000000000002 ============================== Iteration 5 Current scale = 1.0200000000000002 Pressure = -2201.952556 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 = 33201.228500 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 3819.751050 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 30546.851500 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 9273.915610 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -11956.325700 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 4 Current scale = 1.0450000000000004 Pressure = -988.498850 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/f53ec881-7d02-4a66-9bbb-135e02526e72/Pd/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f53ec881-7d02-4a66-9bbb-135e02526e72/Pd/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7265.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7252.8910638570251 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -13899.035810 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -3897.570944 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f53ec881-7d02-4a66-9bbb-135e02526e72/Pd/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f53ec881-7d02-4a66-9bbb-135e02526e72/Pd/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7250.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7260.6598248041264 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = -10943.947630 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = 22.929933 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f53ec881-7d02-4a66-9bbb-135e02526e72/Pd/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f53ec881-7d02-4a66-9bbb-135e02526e72/Pd/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 1500 | 1 | 0 | 1 1625 | 0 | 1 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1538.83 K Uncertainty = 7276.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1538.8273520000000 7297.7455072199309 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 0 1 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 2520.962160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 6541.541620 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -17482.987700 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -5851.005620 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = 6541.541630 Step reduced to 0.0025 New scale = 1.0325000000000004 ============================== Iteration 5 Current scale = 1.0325000000000004 Pressure = 92.538006 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 324.374685 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -933.110084 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -849.169901 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -1999.045243 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f53ec881-7d02-4a66-9bbb-135e02526e72/Pd/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f53ec881-7d02-4a66-9bbb-135e02526e72/Pd/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1483.28 K Uncertainty = 133.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1483.1970259875525 134.94458871951829 500 1 0 1 1000 1 0 1 1500 3 1 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 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 = 16576.934470 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -11493.646710 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = 1796.074010 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1250, 1250, 1 Adaptive temp step = 100 1250 Wrote /projects/bhin/hqj/sluschi_auto/f53ec881-7d02-4a66-9bbb-135e02526e72/Pd/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f53ec881-7d02-4a66-9bbb-135e02526e72/Pd/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1508.63 K Uncertainty = 72.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1508.0899802142030 72.848859734499285 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 3 1 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 7020.981180 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -17031.891010 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = -5438.389843 New scale = 1.0250000000000006 ============================== Iteration 4 Current scale = 1.0250000000000006 Pressure = 7020.981180 Step reduced to 0.0025 New scale = 1.0275000000000005 ============================== Iteration 5 Current scale = 1.0275000000000005 Pressure = 1043.394090 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /projects/bhin/hqj/sluschi_auto/f53ec881-7d02-4a66-9bbb-135e02526e72/Pd/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f53ec881-7d02-4a66-9bbb-135e02526e72/Pd/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 1 | 0 | 1 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1518.36 K Uncertainty = 48.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1518.9361011834869 47.776520783277654 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 3 1 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 2850.744730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -1936.504844 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = -1064.777868 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 Wrote /projects/bhin/hqj/sluschi_auto/f53ec881-7d02-4a66-9bbb-135e02526e72/Pd/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f53ec881-7d02-4a66-9bbb-135e02526e72/Pd/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1524.05 K Uncertainty = 33.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1523.8724406091881 33.651517272522256 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 4 1625 0 4 4 1750 0 1 1 2000 0 1 1 current fit 1 1523.8724406091881 33.651517272522256 possibilities: current fit 0 1523.8724406091881 33.651517272522256 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 -5.045509 0.127941 994.975496 16.264652 1340.638564 -0.00000060 down 1.290e-08 1250/1 -5.008735 0.159019 1236.668200 16.309011 14747.296965 -0.00000594 down 2.110e-08 1375/1 -4.985775 0.173990 1353.095270 16.431345 15371.793220 -0.00000969 down 2.360e-07 1375/2 -4.967482 0.175625 1365.807890 16.800257 -6148.181456 -0.00001739 down 1.680e-07 1375/3 -4.983439 0.178627 1389.150595 16.533673 8258.394150 -0.00001113 down 2.760e-07 1375/4 -4.983567 0.176868 1375.473905 16.575378 4686.203425 -0.00000886 down 1.330e-07 1500/1 -4.932076 0.194891 1515.634930 17.126396 -14766.747305 -0.00001714 down 1.340e-06 1500/2 -4.954492 0.194595 1513.332640 16.764358 3310.416658 -0.00001432 down 3.520e-07 1500/3 -4.949330 0.198119 1540.740415 16.883347 -3815.487667 -0.00001620 down 1.990e-06 1500/4 -4.802516 0.194805 1514.970160 17.808338 -8055.619983 0.00000203 up 3.240e-05 1625/1 -4.764209 0.206639 1607.001535 18.001711 -4348.642711 0.00000637 up 4.310e-05 1625/2 -4.764755 0.206255 1604.015800 17.981019 -3912.295970 0.00000680 up 3.320e-05 1625/3 -4.766087 0.209101 1626.148620 18.062213 -9507.424875 0.00000360 up 4.320e-05 1625/4 -4.790106 0.207338 1612.435495 17.659633 6941.204665 0.00000889 up 2.590e-05 1750/1 -4.748398 0.222487 1730.248530 18.147830 -7178.688155 0.00000382 up 5.400e-05 2000/1 -4.695482 0.256109 1991.717495 18.527677 -3367.423017 0.00000497 up 5.480e-05 500/1 -5.117348 0.064411 500.914088 15.890253 -1232.790321 0.00000021 up 4.060e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/f53ec881-7d02-4a66-9bbb-135e02526e72/Pd/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f53ec881-7d02-4a66-9bbb-135e02526e72/Pd/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 3 | 1 | 4 1625 | 0 | 4 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1524.23 K Uncertainty = 33.93 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/f53ec881-7d02-4a66-9bbb-135e02526e72/Pd/Dir_lammps/cost_table.out Collected 58 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 58 Total wall time = 31:22:51 Total seconds = 112971 Total GPU hours = 31.38 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1524.226820195205 STD_LMP = 33.925249327872 SOLID (PBE present only): lammps_poteng_eV_per_atom = -4.96876328 PBE_energy_eV_per_atom = -5.02051986 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -4.77819489 PBE_energy_eV_per_atom = -4.83504685 DH_LMP_raw_PBE = 0.19056840 eV/atom DH_LMP_PBE = 0.16073763 eV/atom DH_PBE = 0.15564225 eV/atom Cp_solid_PBE = 1.61555854e-04 eV/atom/K Cp_liquid_PBE = 1.86469699e-04 eV/atom/K Cp_avg_PBE = 1.74012777e-04 eV/atom/K DeltaT_PBE = 171.43 K DH_raw_PBE = 0.18547302 eV/atom MT_PBE = 1475.90885432 K