======================================================================================================= 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 -4.0000000005591119E-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: -3.6528167390066126E-002 -7.3056371757575581E-002 -3.6528204367509455E-002 5.1658672331042675E-002 -5.1658681901504223E-002 5.1658646184028566E-002 -6.3268682862437170E-002 0.0000000000000000 6.3268682862437170E-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/2641fff9-65b7-4c2d-800a-b73f0fd786f9/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [32, 32] solid atom IDs: 1:64 liquid atom IDs: 65:128 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 = 20094.336000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 12251.548850 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 6153.725250 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 612.106324 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 24618.513200 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 19478.466110 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 16588.691230 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = 11368.611650 New scale = 1.07 ============================== Iteration 5 Current scale = 1.07 Pressure = 8182.476720 New scale = 1.08 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 14402.810700 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 11599.052260 New scale = 1.1 ============================== Iteration 3 Current scale = 1.1 Pressure = 8290.484330 New scale = 1.11 ============================== Iteration 4 Current scale = 1.11 Pressure = 5244.650530 New scale = 1.12 ============================== Iteration 5 Current scale = 1.12 Pressure = 4905.811580 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.12 ============================== Iteration 1 Current scale = 1.12 Pressure = 10871.116620 New scale = 1.1300000000000001 ============================== Iteration 2 Current scale = 1.1300000000000001 Pressure = 9070.532490 New scale = 1.1400000000000001 ============================== Iteration 3 Current scale = 1.1400000000000001 Pressure = 6138.828460 New scale = 1.15 ============================== Iteration 4 Current scale = 1.15 Pressure = 5932.607030 New scale = 1.15 ============================== Iteration 5 Current scale = 1.15 Pressure = 5103.165980 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/NaCl/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8274.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8265.6266864445297 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 19215.970100 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 14372.009080 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 9721.226370 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = 5656.341350 New scale = 1.07 ============================== Iteration 5 Current scale = 1.07 Pressure = 3362.444250 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/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 | 1 750 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 759.09 K Uncertainty = 8245.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8267.2194154169429 500 1 0 1 750 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 5837.218010 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 3780.818560 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/NaCl/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 758.85 K Uncertainty = 3298.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 758.84672341199996 3309.2065375980087 500 1 0 1 750 1 0 1 875 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 1442.655271 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 4339.491690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 5279.655190 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 306.516952 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 3044.379112 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 2744.599255 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 3091.475450 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 812.05 K Uncertainty = 34.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 811.72445851445491 33.983563401570400 500 1 0 1 750 4 0 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 811.72445851445491 33.983563401570400 possibilities: current fit 0 811.72445851445491 33.983563401570400 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 -3.425048 0.125478 978.386563 32.047294 580.768124 0.00000344 up 6.350e-05 P1 (1) 1500/1 -3.355064 0.191607 1494.010755 34.483701 2961.223546 0.00000272 up 8.740e-05 P1 (1) 2000/1 -3.293082 0.255772 1994.317550 36.802914 3082.738915 0.00000170 up 2.650e-04 P1 (1) 500/1 -3.597580 0.063935 498.521145 25.009636 -632.065339 0.00000020 up 5.810e-08 P1 (1) 750/1 -3.541947 0.096596 753.185870 27.287256 -2887.601257 -0.00000254 down 8.190e-08 P1 (1) 750/2 -3.551139 0.095861 747.454923 26.516156 -177.204246 -0.00000256 down 2.780e-08 P1 (1) 750/3 -3.549856 0.095130 741.752909 26.714303 -869.674256 -0.00000241 down 2.280e-08 P1 (1) 750/4 -3.536704 0.095591 745.344109 27.559414 -2760.773846 -0.00000355 down 1.530e-07 P1 (1) 875/1 -3.451654 0.111325 868.032718 30.891025 915.859780 0.00000322 up 2.630e-05 P1 (1) 875/2 -3.473847 0.111384 868.486803 29.395995 2373.182090 0.00000584 up 2.470e-05 P1 (1) 875/3 -3.446018 0.111658 870.626436 31.136279 595.678865 0.00000477 up 6.610e-05 P1 (1) 875/4 -3.445628 0.110844 864.277263 31.452376 1160.954030 0.00000380 up 4.610e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 4 | 0 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 811.90 K Uncertainty = 34.04 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/2641fff9-65b7-4c2d-800a-b73f0fd786f9/NaCl/Dir_lammps/cost_table.out Collected 45 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 45 Total wall time = 2:22:58 Total seconds = 8578 Total GPU hours = 2.38 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 811.8966802932663 STD_LMP = 34.04021154130798 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.54731781 PBE_energy_eV_per_atom = -3.23598833 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.45068258 PBE_energy_eV_per_atom = -3.11539695 DH_LMP_raw_PBE = 0.09663523 eV/atom DH_LMP_PBE = 0.07681192 eV/atom DH_PBE = 0.10076807 eV/atom Cp_solid_PBE = 1.71398750e-04 eV/atom/K Cp_liquid_PBE = 1.45774332e-04 eV/atom/K Cp_avg_PBE = 1.58586541e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.12059138 eV/atom MT_PBE = 1065.11154449 K