======================================================================================================= 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: -4.5626879999999996 6.4526120000000002 -7.9028039999999997 -9.1253720000000005 -6.4526120000000002 -3.9999999970063982E-006 -4.5626879999999996 6.4526120000000002 7.9028039999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.176 11.176 11.176 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.6528167390066146E-002 -7.3056371757575594E-002 -3.6528204367509441E-002 5.1658672331042675E-002 -5.1658681901504230E-002 5.1658646184028587E-002 -6.3268682862437184E-002 0.0000000000000000 6.3268682862437184E-002 In SUPER-cell, number of atoms: 32 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [32, 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 = 11130.399740 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 4479.582242 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 16882.769580 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 10835.959766 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 5057.856770 New scale = 1.04 ============================== Iteration 4 Current scale = 1.04 Pressure = 864.072593 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 12413.895598 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 8893.403100 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = 5687.871100 New scale = 1.07 ============================== Iteration 4 Current scale = 1.07 Pressure = 3721.014790 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 19100.907320 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 15645.182122 New scale = 1.09 ============================== Iteration 3 Current scale = 1.09 Pressure = 13237.451200 New scale = 1.1 ============================== Iteration 4 Current scale = 1.1 Pressure = 11481.490490 New scale = 1.11 ============================== Iteration 5 Current scale = 1.11 Pressure = 9342.320290 New scale = 1.12 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/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 = 7585.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7600.4662787751322 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: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 7814.788350 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 3753.614160 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/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 = 7342.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7332.3823450770906 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: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 257.949287 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/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 = 7126.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1387.7171264999999 7132.6678038739874 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: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 576.040259 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 1864.645696 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 917.251930 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: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 5573.005860 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 2042.970144 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1408.514462 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 2136.745378 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/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 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1437.40 K Uncertainty = 33.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1437.1254059079051 33.631915976520411 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 0 4 4 2000 0 1 1 current fit 1 1437.1254059079051 33.631915976520411 possibilities: current fit 0 1437.1254059079051 33.631915976520411 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 -3.614865 0.128937 1005.357328 25.403016 -667.116366 0.00000087 up 1.130e-07 P1 (1) 1250/1 -3.555190 0.161083 1256.008190 26.964487 437.157620 0.00000385 up 4.170e-08 P1 (1) 1375/1 -3.482966 0.174551 1361.017385 28.366606 4680.969424 0.00000897 up 2.140e-06 P1 (1) 1375/2 -3.496619 0.175786 1370.646730 28.045212 4663.584325 0.00000798 up 1.490e-06 P1 (1) 1375/3 -3.487110 0.174185 1358.164160 28.367253 3928.676323 0.00000568 up 2.420e-06 P1 (1) 1375/4 -3.502246 0.175702 1369.992545 28.098716 3637.724336 0.00000614 up 6.190e-07 P1 (1) 1500/1 -3.414982 0.186468 1453.938610 29.634667 8614.004865 0.00001408 up 7.050e-05 P1 (1) 1500/2 -3.407086 0.192308 1499.471330 31.412977 5269.369083 0.00000411 up 9.360e-05 P1 (1) 1500/3 -3.402048 0.187627 1462.976975 30.650676 7190.928865 0.00000883 up 1.190e-04 P1 (1) 1500/4 -3.405132 0.190289 1483.734515 31.329731 6047.352591 0.00000444 up 1.280e-04 P1 (1) 2000/1 -3.318804 0.252043 1965.239240 34.520895 6342.312910 0.00000554 up 1.870e-04 P1 (1) 500/1 -3.699745 0.063888 498.148611 23.504849 -1147.342746 0.00000010 up 8.830e-09 ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/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 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1437.18 K Uncertainty = 33.68 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/f08cbb55-9ff9-4313-a81c-701f34863b67/NaCl/Dir_lammps/cost_table.out Collected 37 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 37 Total wall time = 2:37:07 Total seconds = 9427 Total GPU hours = 2.62 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1437.1818246977061 STD_LMP = 33.68076004180319 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.49123680 PBE_energy_eV_per_atom = -3.14430716 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.40584600 PBE_energy_eV_per_atom = -3.07128748 DH_LMP_raw_PBE = 0.08539080 eV/atom DH_LMP_PBE = 0.05670324 eV/atom DH_PBE = 0.04433212 eV/atom Cp_solid_PBE = 2.31336755e-04 eV/atom/K Cp_liquid_PBE = 2.27664180e-04 eV/atom/K Cp_avg_PBE = 2.29500468e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.07301968 eV/atom MT_PBE = 1123.62737293 K