======================================================================================================= 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: 1.1406710000000000 3.2263060000000001 9.8785059999999980 -10.266045000000000 0.0000000000000000 1.9756980000000022 2.0000000002795559E-006 -9.6789179999999995 3.9514000000000014 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.454 10.454 10.454 85.904 85.904 85.904 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 1.6859137113518236E-002 -9.5535258219709859E-002 5.6197123711727451E-003 3.5763677785733618E-002 3.9737218482205332E-003 -9.1396107682472458E-002 8.7602791655682244E-002 9.7336435172980292E-003 2.9200930551894086E-002 In SUPER-cell, number of atoms: 26 26 total: 52 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [26, 26] 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 = 22157.848800 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 14890.473200 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 8753.287750 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 2654.809760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 14876.492530 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 9858.039310 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 5031.303370 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = 1836.792760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 13090.775940 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 12026.457920 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 8240.094580 New scale = 1.09 ============================== Iteration 4 Current scale = 1.09 Pressure = 6962.296500 New scale = 1.1 ============================== Iteration 5 Current scale = 1.1 Pressure = 4618.936430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 12968.307180 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 11394.696600 New scale = 1.12 ============================== Iteration 3 Current scale = 1.12 Pressure = 7989.562400 New scale = 1.1300000000000001 ============================== Iteration 4 Current scale = 1.1300000000000001 Pressure = 6956.153470 New scale = 1.1400000000000001 ============================== Iteration 5 Current scale = 1.1400000000000001 Pressure = 6149.720780 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/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 = 7602.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7605.5283351295066 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: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 6108.964300 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 3446.519260 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/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 = 7620.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7627.9885656061633 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: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 309.503786 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/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 = 7401.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7384.2298827434679 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 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3306.522760 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 = 2500.351854 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 = 2386.141433 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3104.055030 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 = 3352.021840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3477.368050 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1187.33 K Uncertainty = 33.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1187.0382499548243 33.709362765605832 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1187.0382499548243 33.709362765605832 possibilities: current fit 0 1187.0382499548243 33.709362765605832 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 -3.221771 0.126975 991.862017 27.745886 58.642524 0.00000208 up 3.450e-08 1125/1 -3.195705 0.144157 1126.075810 28.616818 -1214.002747 0.00000177 up 1.130e-06 1125/2 -3.193325 0.143102 1117.830392 28.863282 264.597795 0.00000273 up 1.030e-06 1125/3 -3.188906 0.145873 1139.476170 28.788896 424.836301 0.00000307 up 2.210e-06 1125/4 -3.188167 0.142174 1110.587070 28.770776 1684.426575 0.00000331 up 2.510e-06 1250/1 -3.152060 0.156283 1220.793390 29.635913 2803.904742 0.00000697 up 3.740e-06 1250/2 -3.108233 0.159604 1246.737600 30.378535 8509.259315 0.00001345 up 1.090e-04 1250/3 -3.120859 0.160159 1251.071880 30.414013 7361.633780 0.00001053 up 2.930e-05 1250/4 -3.137894 0.154764 1208.927585 29.816692 5167.166290 0.00000875 up 1.140e-05 1500/1 -3.055289 0.192200 1501.363865 34.067055 5167.877225 0.00000370 up 7.920e-05 2000/1 -2.975685 0.253954 1983.745965 37.643020 4749.561455 0.00000446 up 1.560e-04 500/1 -3.314753 0.063547 496.396241 25.094509 -832.559374 0.00000019 up 3.380e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1187.19 K Uncertainty = 33.80 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/cost_table.out Collected 39 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 39 Total wall time = 2:43:39 Total seconds = 9819 Total GPU hours = 2.73 ==================================== /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [26, 26] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1187.09 K Uncertainty = 33.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1187.1026129995430 33.763995119092094 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1187.1026129995430 33.763995119092094 possibilities: current fit 0 1187.1026129995430 33.763995119092094 possibilities: === 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 1187.5000000000000 K next job: 8 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1187, 1187, 4 Adaptive temp step = 100 1187 Start running job (temp, id) 1187 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2610.848540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3903.696560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2201.176938 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3300.917180 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 8 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1400 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 1340.561443 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1500 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 686.834523 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1600 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 1629.610310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1700 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 1703.873917 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 8 | 0 | 8 1187 | 3 | 1 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1200.30 K Uncertainty = 16.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1200.4226029023839 16.780152854383225 500 1 0 1 1000 1 0 1 1125 8 0 8 1187 3 1 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1200.4226029023839 16.780152854383225 possibilities: current fit 0 1200.4226029023839 16.780152854383225 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 -3.221771 0.126975 991.862017 27.745886 58.642524 0.00000208 up 3.450e-08 1125/1 -3.195705 0.144157 1126.075810 28.616818 -1214.002747 0.00000177 up 1.130e-06 1125/2 -3.193325 0.143102 1117.830392 28.863282 264.597795 0.00000273 up 1.030e-06 1125/3 -3.188906 0.145873 1139.476170 28.788896 424.836301 0.00000307 up 2.210e-06 1125/4 -3.188167 0.142174 1110.587070 28.770776 1684.426575 0.00000331 up 2.510e-06 1125/5 -3.194419 0.144316 1127.314885 28.567273 517.567192 0.00000267 up 1.390e-06 1125/6 -3.187365 0.140702 1099.088741 28.745938 1339.408579 0.00000212 up 3.800e-07 1125/7 -3.192439 0.143874 1123.861191 28.810901 113.051338 0.00000233 up 1.880e-06 1125/8 -3.197570 0.145569 1137.107940 28.661733 665.958022 0.00000235 up 3.080e-07 1187/1 -3.178544 0.151691 1184.926335 29.062523 815.841555 0.00000445 up 8.940e-07 1187/2 -3.164788 0.149455 1167.456287 29.284837 3064.931487 0.00000684 up 3.370e-06 1187/3 -3.169992 0.149801 1170.164475 29.261449 2391.196645 0.00000576 up 1.230e-06 1187/4 -3.162427 0.150776 1177.775275 29.392296 3264.440076 0.00000475 up 1.110e-06 1250/1 -3.152060 0.156283 1220.793390 29.635913 2803.904742 0.00000697 up 3.740e-06 1250/2 -3.108233 0.159604 1246.737600 30.378535 8509.259315 0.00001345 up 1.090e-04 1250/3 -3.120859 0.160159 1251.071880 30.414013 7361.633780 0.00001053 up 2.930e-05 1250/4 -3.137894 0.154764 1208.927585 29.816692 5167.166290 0.00000875 up 1.140e-05 1500/1 -3.055289 0.192200 1501.363865 34.067055 5167.877225 0.00000370 up 7.920e-05 2000/1 -2.975685 0.253954 1983.745965 37.643020 4749.561455 0.00000446 up 1.560e-04 500/1 -3.314753 0.063547 496.396241 25.094509 -832.559374 0.00000019 up 3.380e-07 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 8 | 0 | 8 1187 | 3 | 1 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1200.44 K Uncertainty = 16.77 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/cost_table.out Collected 55 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 20 Total log files (incl. subruns) = 55 Total wall time = 4:09:58 Total seconds = 14998 Total GPU hours = 4.17 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 1200.4375020310436 STD_LMP = 16.76709111201543 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.17923109 PBE_energy_eV_per_atom = -3.18129339 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.13086783 PBE_energy_eV_per_atom = -3.13450194 DH_LMP_raw_PBE = 0.04836327 eV/atom DH_LMP_PBE = 0.02790594 eV/atom DH_PBE = 0.02633412 eV/atom Cp_solid_PBE = 2.13502062e-04 eV/atom/K Cp_liquid_PBE = 2.14964453e-04 eV/atom/K Cp_avg_PBE = 2.14233258e-04 eV/atom/K DeltaT_PBE = 95.49 K DH_raw_PBE = 0.04679145 eV/atom MT_PBE = 1132.82225979 K