======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -10.412304000000001 0.0000000000000000 10.412304000000001 0.0000000000000000 10.412304000000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.412 10.412 10.412 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 4 total: 8 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.6040223182112236E-002 0.0000000000000000 9.6040223182112236E-002 -0.0000000000000000 -9.6040223182112236E-002 0.0000000000000000 0.0000000000000000 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/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps ['Sr', 'O'] elements: ['Sr', 'O'] 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 = 6251.167380 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -14072.035400 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -4229.293020 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 = 9210.026650 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -7826.407274 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -233.726561 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 = 18588.512800 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 702.080727 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 16429.976120 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 2658.126090 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/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 = 6646.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6615.4783662971240 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 35869.752600 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 19302.591740 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = 9520.277738 New scale = 1.0600000000000003 ============================== Iteration 4 Current scale = 1.0600000000000003 Pressure = 3761.768695 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9722.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9744.1078212406228 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 33199.356800 New scale = 1.0700000000000003 ============================== Iteration 2 Current scale = 1.0700000000000003 Pressure = 22477.394070 New scale = 1.0800000000000003 ============================== Iteration 3 Current scale = 1.0800000000000003 Pressure = 23051.958700 New scale = 1.0900000000000003 ============================== Iteration 4 Current scale = 1.0900000000000003 Pressure = 12482.917350 New scale = 1.1000000000000003 ============================== Iteration 5 Current scale = 1.1000000000000003 Pressure = 8288.937154 New scale = 1.1100000000000003 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 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 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14270.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14285.718949821825 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 20057.652571 New scale = 1.0700000000000003 ============================== Iteration 2 Current scale = 1.0700000000000003 Pressure = 19472.878260 New scale = 1.0800000000000003 ============================== Iteration 3 Current scale = 1.0800000000000003 Pressure = 15386.164550 New scale = 1.0900000000000003 ============================== Iteration 4 Current scale = 1.0900000000000003 Pressure = 9242.085030 New scale = 1.1000000000000003 ============================== Iteration 5 Current scale = 1.1000000000000003 Pressure = 4774.337360 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14409.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14398.663295002470 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 3650.292730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 2927.550403 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 19553.878390 New scale = 1.0700000000000003 ============================== Iteration 2 Current scale = 1.0700000000000003 Pressure = -13377.632780 Step reduced to 0.005 New scale = 1.0650000000000004 ============================== Iteration 3 Current scale = 1.0650000000000004 Pressure = -1167.294218 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.1000000000000003 ============================== Iteration 1 Current scale = 1.1000000000000003 Pressure = 9922.289840 New scale = 1.1100000000000003 ============================== Iteration 2 Current scale = 1.1100000000000003 Pressure = -4428.906210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.1100000000000003 ============================== Iteration 1 Current scale = 1.1100000000000003 Pressure = 150.305738 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.1100000000000003 ============================== Iteration 1 Current scale = 1.1100000000000003 Pressure = 361.407720 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.88 K Uncertainty = 106.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.4769469547896 106.61012698722770 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.4769469547896 106.61012698722770 possibilities: current fit 0 2997.4769469547896 106.61012698722770 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 -5.914060 0.127218 991.951838 18.604978 580.350763 0.00000047 up 5.580e-09 P1 (1) 1500/1 -5.837380 0.191100 1490.051970 19.209371 -790.648475 0.00000031 up 5.090e-08 2000/1 -5.749394 0.254024 1980.692700 19.952231 -3261.256841 0.00000160 up 6.620e-08 P1 (1) 2800/1 -5.590911 0.358509 2795.388030 21.400551 -3174.793834 -0.00000209 down 2.060e-07 P1 (1) 2800/2 -5.578779 0.355312 2770.457120 21.541199 -2326.445817 0.00000095 up 1.070e-08 P1 (1) 2800/3 -5.567199 0.362737 2828.348340 21.893786 -5603.132731 -0.00000411 down 3.630e-07 P1 (1) 2800/4 -5.569536 0.358759 2797.337065 21.790004 -6987.207990 -0.00000347 down 4.830e-07 P1 (1) 3200/1 -5.221011 0.408498 3185.159575 25.703653 7122.063744 0.00001418 up 9.890e-05 P1 (1) 3200/2 -5.228870 0.404674 3155.348305 25.971695 6931.967945 0.00000394 up 1.640e-04 P1 (1) 3200/3 -5.223017 0.404017 3150.222495 25.919487 7131.758755 0.00000854 up 9.100e-05 P1 (1) 3200/4 -5.239125 0.415173 3237.212540 25.986339 7829.015070 0.00000072 up 9.010e-05 P1 (1) 3600/1 -5.157838 0.453815 3538.510160 26.596596 7607.571070 0.00000668 up 2.040e-04 P1 (1) 500/1 -5.982964 0.062512 487.419672 18.187396 -2004.107911 0.00000064 up 2.550e-08 Fm-3m (225) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.08 K Uncertainty = 106.42 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/cost_table.out Collected 46 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 46 Total wall time = 6:59:58 Total seconds = 25198 Total GPU hours = 7.00 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2997.081903238327 STD_LMP = 106.41841507723814 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.57723066 PBE_energy_eV_per_atom = -5.55732450 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.23914285 PBE_energy_eV_per_atom = -5.23132013 DH_LMP_raw_PBE = 0.33808781 eV/atom DH_LMP_PBE = 0.25748480 eV/atom DH_PBE = 0.24540136 eV/atom Cp_solid_PBE = 1.76125699e-04 eV/atom/K Cp_liquid_PBE = 2.26889355e-04 eV/atom/K Cp_avg_PBE = 2.01507527e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.32600437 eV/atom MT_PBE = 2856.43259469 K