======================================================================================================= 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 = 8 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -7.9028039999999997 -2.0000000002795559E-006 9.6789179999999995 1.9999999985031991E-006 6.8440300000000001 0.0000000000000000 1.9999999985031991E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 7.903 9.679 6.844 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.6977443298808964E-008 -0.0000000000000000 0.14611274351515116 2.6147014078973924E-008 0.10331733361105035 3.0191958137381574E-008 -0.12653736572487437 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 12 12 total: 24 POSCAR_STRCT atoms = 24 Too few atoms: 24 < 50. Increasing radius from 8 to 9 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [12, 12] 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 = 23280.772300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 16072.830400 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 9921.775070 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 2750.385938 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 14231.098510 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 9392.395490 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 4978.987460 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 17256.788430 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 15067.328740 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 13702.958100 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 7703.012850 New scale = 1.09 ============================== Iteration 5 Current scale = 1.09 Pressure = 7608.756950 New scale = 1.1 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 14334.960900 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 8926.826960 New scale = 1.12 ============================== Iteration 3 Current scale = 1.12 Pressure = 7838.087060 New scale = 1.1300000000000001 ============================== Iteration 4 Current scale = 1.1300000000000001 Pressure = 6350.613880 New scale = 1.1400000000000001 ============================== Iteration 5 Current scale = 1.1400000000000001 Pressure = 5166.871824 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/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 = 7595.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7610.6225943415484 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 9906.897580 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 6566.268810 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 3986.637954 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/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 = 7617.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7606.0281002340462 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 9054.091620 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 5192.922260 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 1723.096290 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/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 = 7384.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7370.6037628063368 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: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2433.890390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 4663.959290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 5184.723980 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 2061.078805 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: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3051.314677 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 5905.629770 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 2982.256060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 3972.186333 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1308.65 K Uncertainty = 261.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1309.7025569622035 263.61901520250109 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 1 3 4 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 next job: 1 MD duplicate(s) at 1375.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 3852.700570 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1233.85 K Uncertainty = 56.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1234.1932574597745 57.486071140904251 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 1 3 4 1375 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 next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 694.579178 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 760.408257 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = -3078.282578 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1224.75 K Uncertainty = 33.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1224.7448473018851 33.455131410319922 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1224.7448473018851 33.455131410319922 possibilities: current fit 0 1224.7448473018851 33.455131410319922 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 -3.223689 0.125159 988.876786 27.861580 916.987419 0.00000251 up 7.520e-07 P1 (1) 1125/1 -3.196147 0.145242 1147.545630 28.807648 1083.405409 0.00000360 up 1.030e-07 P1 (1) 1125/2 -3.194300 0.143673 1135.153413 28.718926 1082.306004 0.00000205 up 3.430e-07 P1 (1) 1125/3 -3.193341 0.142959 1129.510117 28.928859 2138.395683 0.00000282 up 9.660e-07 P1 (1) 1125/4 -3.171415 0.140112 1107.019803 29.172783 3107.267280 0.00000404 up 2.790e-06 P1 (1) 1250/1 -3.135423 0.148911 1176.538499 29.965882 5470.930820 0.00001047 up 2.110e-05 P1 (1) 1250/2 -3.113627 0.156015 1232.665004 29.800472 9645.623080 0.00001664 up 2.960e-05 P1 (1) 1250/3 -3.156673 0.156289 1234.829289 30.109855 1119.131636 0.00000346 up 2.860e-06 P1 (1) 1250/4 -3.122254 0.157052 1240.861360 30.820353 6366.226495 0.00000927 up 2.190e-05 P1 (1) 1375/1 -3.072394 0.170425 1346.518905 34.086862 3204.405433 0.00000432 up 1.220e-04 P1 (1) 1375/2 -3.077336 0.166778 1317.706695 33.677767 5010.907208 0.00000370 up 8.600e-05 P1 (1) 1375/3 -3.080246 0.174553 1379.133695 33.553104 5215.278160 0.00000420 up 7.720e-05 P1 (1) 1375/4 -3.075909 0.169645 1340.356765 33.363979 5170.579065 0.00000588 up 4.080e-05 P1 (1) 1500/1 -3.065916 0.190639 1506.226230 34.292207 5182.615476 0.00000245 up 1.180e-04 P1 (1) 2000/1 -2.986965 0.247709 1957.137420 38.000527 5094.174392 0.00000369 up 1.680e-04 P1 (1) 500/1 -3.317514 0.064199 507.232421 25.125741 -1437.659248 0.00000001 up 4.560e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1224.94 K Uncertainty = 33.23 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/cost_table.out Collected 51 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 51 Total wall time = 2:20:40 Total seconds = 8440 Total GPU hours = 2.34 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1224.9379021168306 STD_LMP = 33.22852059615243 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.18470238 PBE_energy_eV_per_atom = -3.18546260 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.12944583 PBE_energy_eV_per_atom = -3.13263427 DH_LMP_raw_PBE = 0.05525654 eV/atom DH_LMP_PBE = 0.03502182 eV/atom DH_PBE = 0.03259360 eV/atom Cp_solid_PBE = 2.04295718e-04 eV/atom/K Cp_liquid_PBE = 2.00398770e-04 eV/atom/K Cp_avg_PBE = 2.02347244e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.05282832 eV/atom MT_PBE = 1140.00756204 K