======================================================================================================= 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: 4.3814397400000002 0.0000000000000000 -10.118499790000001 9.4931187700000006 -4.1308621199999997 3.7944374399999998 -3.6512014500000003 -10.327155299999999 -1.2648124999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.026 11.026 11.026 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 3.3162420292430300E-002 7.8029223686747626E-002 -3.1211689474699052E-002 -1.3793796736934860E-003 -3.1725625182295970E-002 -8.4141836881366117E-002 -8.4469127992753884E-002 3.3787651197101552E-002 -1.3515060478840622E-002 In SUPER-cell, number of atoms: 117 total: 117 POSCAR_STRCT atoms = 117 Accepted radius = 11 with 117 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps ['Cu'] elements: ['Cu'] counts: [117] solid atom IDs: 1:117 liquid atom IDs: 118:234 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 = 23217.506900 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -12701.128200 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 4405.512650 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 63788.852100 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 26154.787500 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -5270.954596 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = 9363.127890 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 5 Current scale = 1.0225000000000002 Pressure = 2020.218481 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 40146.270100 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = 12013.383610 New scale = 1.0425000000000002 ============================== Iteration 3 Current scale = 1.0425000000000002 Pressure = -11380.269330 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = -1411.406290 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 27327.625600 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 4098.179902 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/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 = 7600.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7596.8077292394328 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: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 21459.197510 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -8252.503236 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 7325.770800 Step reduced to 0.0025 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = -610.111307 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/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 = 7331.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7343.0083850600540 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: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -7749.599557 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 3537.685280 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/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 1250 | 1 | 0 | 1 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.68 K Uncertainty = 7358.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.6813775000001 7347.0394730672788 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 1519.533503 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 628.573670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 2329.257293 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 3957.841600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 351.350330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 874.495510 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1140.28 K Uncertainty = 228.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1139.5654621664237 228.24770178985685 500 1 0 1 1000 1 0 1 1250 2 2 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 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: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 12687.822040 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = -14766.764960 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = -2523.707925 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1125, 1125, 1 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1216.77 K Uncertainty = 100.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1217.2153579534458 99.787174654026202 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 2 2 4 1375 0 4 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: 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 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 47.898405 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -1849.604094 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -4751.389744 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1249.51 K Uncertainty = 34.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1249.5757845970616 34.944983885282497 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 2 2 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1249.5757845970616 34.944983885282497 possibilities: current fit 0 1249.5757845970616 34.944983885282497 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 -3.945019 0.128482 998.247704 12.450288 11269.210860 -0.00000281 down 1.000e-06 P1 (1) 1125/1 -3.926626 0.145460 1130.156885 12.529149 12682.349275 -0.00000406 down 9.100e-07 P1 (1) 1125/2 -3.942788 0.144660 1123.944360 12.443527 13879.460445 -0.00000979 down 3.380e-07 P1 (1) 1125/3 -3.944169 0.144401 1121.925935 12.455404 11572.421300 -0.00000221 down 3.230e-08 P1 (1) 1125/4 -3.945163 0.145338 1129.207010 12.448965 11718.786370 -0.00000255 down 6.610e-08 P1 (1) 1250/1 -3.926262 0.161063 1251.384195 12.515001 14664.712250 -0.00000453 down 1.020e-07 P1 (1) 1250/2 -3.922873 0.160070 1243.671535 12.535392 13841.507500 -0.00000735 down 4.880e-08 P1 (1) 1250/3 -3.798850 0.160886 1250.006820 13.286868 -1552.836163 0.00000357 up 1.590e-05 P1 (1) 1250/4 -3.797143 0.157366 1222.662300 13.276128 -42.777170 0.00000399 up 2.090e-05 P1 (1) 1375/1 -3.774985 0.177566 1379.605970 13.389883 1482.579293 0.00000503 up 2.640e-05 P1 (1) 1375/2 -3.762110 0.177598 1379.856565 13.551799 -6130.889208 0.00000488 up 3.940e-05 P1 (1) 1375/3 -3.773205 0.176645 1372.447030 13.333448 7531.948055 0.00000883 up 3.290e-05 P1 (1) 1375/4 -3.764456 0.179655 1395.835770 13.569051 -7065.626975 0.00000331 up 3.570e-05 P1 (1) 1500/1 -3.731374 0.191824 1490.385570 13.774597 -9468.489915 0.00000315 up 4.490e-05 P1 (1) 2000/1 -3.625857 0.256393 1992.052805 14.500781 -7208.202608 0.00000718 up 7.800e-05 P1 (1) 500/1 -4.032938 0.065396 508.096401 12.158605 -1827.365138 -0.00000017 down 5.280e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1249.58 K Uncertainty = 34.86 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/818417bc-9230-4880-87c7-54a7757ce42e/Cu/Dir_lammps/cost_table.out Collected 48 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 48 Total wall time = 2:43:02 Total seconds = 9782 Total GPU hours = 2.72 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1249.5752658423414 STD_LMP = 34.85582406188043 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.93081160 PBE_energy_eV_per_atom = -3.56580615 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.77565276 PBE_energy_eV_per_atom = -3.41948879 DH_LMP_raw_PBE = 0.15515884 eV/atom DH_LMP_PBE = 0.12464075 eV/atom DH_PBE = 0.11579927 eV/atom Cp_solid_PBE = 1.53268537e-04 eV/atom/K Cp_liquid_PBE = 2.12948575e-04 eV/atom/K Cp_avg_PBE = 1.83108556e-04 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.14631737 eV/atom MT_PBE = 1160.93583976 K