======================================================================================================= 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: -5.0000000000000004E-016 8.0803911888284503 -8.0803911888284503 -5.0000000000000004E-016 8.0803911888284503 8.0803911888284503 8.0803911888284503 0.0000000000000000 5.0000000000000004E-016 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.427 11.427 8.080 90.000 90.000 90.000 In UNIT-cell, number of atoms: 8 16 32 total: 56 Inverse Matrix is: 3.8289106847425049E-018 -3.8289106847425049E-018 0.12375638463921779 6.1878192319608893E-002 6.1878192319608893E-002 7.6578213694850098E-018 -6.1878192319608893E-002 6.1878192319608893E-002 0.0000000000000000 In SUPER-cell, number of atoms: 16 32 64 total: 112 POSCAR_STRCT atoms = 112 Accepted radius = 11 with 112 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/Dir_lammps ['Mg', 'Al', 'O'] elements: ['Mg', 'Al', 'O'] counts: [16, 32, 64] solid atom IDs: 1:112 liquid atom IDs: 113:224 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 = 23923.661600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -22912.869900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -841.508390 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 = 27593.395600 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -20601.267900 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 1456.565270 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 71113.521600 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 38535.111400 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 3413.749323 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 = 43274.516300 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 10046.863860 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -2988.065490 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6617.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6624.3206621575919 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 40104.668600 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = 28530.103500 New scale = 1.0700000000000003 ============================== Iteration 3 Current scale = 1.0700000000000003 Pressure = 4302.331456 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10784.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10799.917878640292 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 15300.881670 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = 2052.161630 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/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 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10872.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10854.377131384019 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -15616.021775 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -271.979240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 6844.815459 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -7282.337251 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -5469.179747 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = 4545.696670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -1487.987840 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -179.568070 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 2197.171940538065 STD_LMP = 107.73998952427388 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.71853125 PBE_energy_eV_per_atom = -6.72239873 N_solid_PBE = 4 SEM_lammps_solid_PBE = 2.77978340e-02 eV/atom SEM_PBE_solid = 2.74053415e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.55555993 PBE_energy_eV_per_atom = -6.56157472 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 2.41313782e-02 eV/atom SEM_PBE_liquid = 2.42394692e-02 eV/atom DH_LMP_raw_PBE = 0.16297132 eV/atom DH_LMP_PBE = 0.16297132 eV/atom DH_PBE = 0.16082401 eV/atom STD_DH_LMP_PBE = 3.68109085e-02 eV/atom STD_DH_PBE = 3.65869459e-02 eV/atom COV_DH_PBE_LMP = 1.34663959e-03 (eV/atom)^2 DH_raw_PBE = 0.16082401 eV/atom MT_PBE = 2168.22209461 K STD_PBE = 106.64662290 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2197.171940538065 STD_LMP = 107.73998952427388 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.71853125 R2SCAN_energy_eV_per_atom = -8.80226673 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 2.77978340e-02 eV/atom SEM_R2SCAN_solid = 3.29931003e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.55555993 R2SCAN_energy_eV_per_atom = -8.61733943 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 2.41313782e-02 eV/atom SEM_R2SCAN_liquid = 2.68229901e-02 eV/atom DH_LMP_raw_R2SCAN = 0.16297132 eV/atom DH_LMP_R2SCAN = 0.16297132 eV/atom DH_R2SCAN = 0.18492730 eV/atom STD_DH_LMP_R2SCAN = 3.68109085e-02 eV/atom STD_DH_R2SCAN = 4.25207887e-02 eV/atom COV_DH_R2SCAN_LMP = 1.56398916e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.18492730 eV/atom MT_R2SCAN = 2493.18148694 K STD_R2SCAN = 124.74006043 K === DFT corrections end === Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 3609.171950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = -2922.966300 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/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 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2196.98 K Uncertainty = 108.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2197.2440796649380 107.67923627078139 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2197.2440796649380 107.67923627078139 possibilities: current fit 0 2197.2440796649380 107.67923627078139 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 -6.960426 0.129956 1009.889424 10.029175 827.194243 -0.00000061 down 2.000e-08 Fd-3m (227) 1500/1 -6.889232 0.195109 1516.201425 10.017395 29637.710750 -0.00001042 down 3.690e-08 P1 (1) 2000/1 -6.666682 0.257627 2002.025455 11.111062 -16099.542401 -0.00000456 down 1.990e-06 P1 (1) 2000/2 -6.664509 0.254356 1976.604815 11.183038 -4923.846108 -0.00000180 down 8.080e-07 P1 (1) 2000/3 -6.749309 0.255450 1985.110665 10.437229 11343.867505 -0.00000991 down 1.980e-08 P1 (1) 2000/4 -6.760742 0.254730 1979.510605 10.392046 13819.133400 -0.00001025 down 6.160e-08 P1 (1) 2400/1 -6.505724 0.303898 2361.597140 12.204956 32868.357200 0.00000255 up 9.000e-06 P1 (1) 2400/2 -6.557564 0.313326 2434.862615 11.734382 -4951.414114 -0.00000447 down 5.490e-06 P1 (1) 2400/3 -6.584509 0.309797 2407.441505 11.447519 -6875.767835 -0.00000452 down 4.540e-06 P1 (1) 2400/4 -6.535310 0.312212 2426.211260 11.873141 3511.369895 0.00000300 up 7.010e-06 P1 (1) 2800/1 -6.407070 0.352545 2739.634595 12.813540 13549.830839 0.00000298 up 3.190e-05 P1 (1) 500/1 -7.029273 0.064374 500.253164 9.880247 -609.076505 0.00000015 up 6.320e-09 Fd-3m (227) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/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 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.17 K Uncertainty = 107.74 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/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 = 1:37:45 Total seconds = 5865 Total GPU hours = 1.63 ====================================