======================================================================================================= 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/88ecda8f-b379-49df-8f69-ed3c6db46a19/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 = 2843.663158 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 59618.925000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 19638.380700 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -13864.527230 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = 1804.783330 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 46054.042800 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 12697.864710 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -14178.245636 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = -773.533139 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 = 25728.908510 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -927.157920 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/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 = 7598.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7591.6364816318301 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 20204.516680 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -10628.002670 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 4254.130250 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/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 1250 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.99 K Uncertainty = 7338.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7330.6961890448720 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 16004.786060 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -14040.034870 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -1223.990825 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 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 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1387.72 K Uncertainty = 7124.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1387.7171264999999 7127.9957890920950 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 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 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -3506.725703 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 1758.565273 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -2672.992640 Converged! Now running full trajectory... Completed! ============================== 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 = -7862.295278 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 7252.493430 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 778.720350 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 731.400364 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -2057.457126 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 2 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 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1501.92 K Uncertainty = 5469.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1501.9165706346998 5492.4363113163790 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 4 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: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 1750.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -11239.913041 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -891.208269 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 3 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 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1507.89 K Uncertainty = 5380.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1507.8901869008851 5418.3419271635121 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 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: 1 MD duplicate(s) at 1625.0000000000000 K next job: 1 MD duplicate(s) at 1625.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = -9634.124869 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 2 Current scale = 1.0300000000000005 Pressure = -38.971390 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 1 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 4 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 | 1 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1500.96 K Uncertainty = 790.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1500.9641405762500 790.69758585510613 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 3 1 4 1625 0 1 1 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 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -4153.823366 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = -5205.568099 Step reduced to 0.005 New scale = 1.0250000000000006 ============================== Iteration 2 Current scale = 1.0250000000000006 Pressure = 6948.444930 Step reduced to 0.0025 New scale = 1.0275000000000005 ============================== Iteration 3 Current scale = 1.0275000000000005 Pressure = 101.192700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 8327.662780 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -13801.970855 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = -3721.614440 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/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 = 1524.13 K Uncertainty = 33.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1524.2356824048354 33.672533014404081 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 1524.2356824048354 33.672533014404081 possibilities: current fit 0 1524.2356824048354 33.672533014404081 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 -5.044217 0.127623 992.501248 16.126023 -1138.846667 -0.00000014 down 2.700e-07 1250/1 -5.006545 0.161423 1255.360135 16.205789 10019.256525 -0.00001434 down 1.260e-06 1375/1 -4.987214 0.174082 1353.809395 16.223150 17823.771900 -0.00000847 down 5.550e-07 1375/2 -4.976077 0.178974 1391.850935 16.450240 2170.317563 -0.00001738 down 2.780e-07 1375/3 -4.980441 0.177560 1380.855405 16.378237 6367.749880 -0.00001441 down 1.840e-06 1375/4 -4.970908 0.178148 1385.426515 16.525163 -2287.212496 -0.00001300 down 2.450e-06 1500/1 -4.802548 0.188740 1467.800735 17.427643 5577.797444 0.00000831 up 3.980e-05 1500/2 -4.872181 0.196644 1529.265840 17.150910 -6557.342764 -0.00000260 down 2.800e-06 1500/3 -4.956887 0.196133 1525.294890 16.535705 4315.357620 -0.00001693 down 3.340e-07 1500/4 -4.953674 0.194428 1512.032320 16.569877 2908.934907 -0.00001190 down 5.320e-07 1625/1 -4.784805 0.206433 1605.396980 17.554107 4870.021601 0.00001253 up 2.830e-05 1625/2 -4.776639 0.207667 1614.995180 17.674655 558.704807 0.00001056 up 4.100e-05 1625/3 -4.774410 0.210793 1639.306750 17.765510 -4661.599641 0.00001086 up 3.460e-05 1625/4 -4.766697 0.208853 1624.214120 17.858105 -7219.046958 0.00000663 up 3.410e-05 1750/1 -4.724171 0.224033 1742.270690 18.191053 -7798.771043 0.00000650 up 4.790e-05 2000/1 -4.678068 0.257769 2004.628315 18.548337 -8279.789950 0.00000790 up 7.400e-05 500/1 -5.120294 0.064181 499.126653 15.740225 -386.688396 0.00000001 up 1.080e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/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 = 1524.09 K Uncertainty = 33.97 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/cost_table.out Collected 53 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 53 Total wall time = 11:13:57 Total seconds = 40437 Total GPU hours = 11.23 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1524.093524385817 STD_LMP = 33.97092460075861 SOLID (PBE present only): lammps_poteng_eV_per_atom = -4.96690879 PBE_energy_eV_per_atom = -5.02406659 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -4.78114153 PBE_energy_eV_per_atom = -4.84445104 DH_LMP_raw_PBE = 0.18576726 eV/atom DH_LMP_PBE = 0.14924274 eV/atom DH_PBE = 0.14309104 eV/atom Cp_solid_PBE = 1.64998969e-04 eV/atom/K Cp_liquid_PBE = 2.61120405e-04 eV/atom/K Cp_avg_PBE = 2.13059687e-04 eV/atom/K DeltaT_PBE = 171.43 K DH_raw_PBE = 0.17961556 eV/atom MT_PBE = 1461.27126525 K