======================================================================================================= 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 -11.277612840000000 0.0000000000000000 11.277612840000000 0.0000000000000000 11.277612840000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.278 11.278 11.278 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.8671247558095828E-002 0.0000000000000000 8.8671247558095828E-002 -0.0000000000000000 -8.8671247558095828E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 64 64 total: 128 POSCAR_STRCT atoms = 128 Accepted radius = 11 with 128 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps ['Co', 'Al'] elements: ['Co', 'Al'] counts: [64, 64] 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 = 13513.415960 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -29107.769600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -6719.925350 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 13513.415360 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 3709.324000 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 31044.239200 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -13354.427490 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 9063.493925 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 4 Current scale = 1.0100000000000002 Pressure = -2476.753749 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 = 25950.727200 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -17640.178550 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 3188.386651 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 31887.458600 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = -5898.677200 Step reduced to 0.005 New scale = 1.0200000000000005 ============================== Iteration 3 Current scale = 1.0200000000000005 Pressure = 11284.705651 Step reduced to 0.0025 New scale = 1.0225000000000004 ============================== Iteration 4 Current scale = 1.0225000000000004 Pressure = 2614.101450 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/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 = 6617.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6613.3278651674318 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: 1.0225000000000004 ============================== Iteration 1 Current scale = 1.0225000000000004 Pressure = 42908.132600 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 8271.547220 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = -23604.199760 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 4 Current scale = 1.0375000000000005 Pressure = -7340.582485 New scale = 1.0325000000000006 ============================== Iteration 5 Current scale = 1.0325000000000006 Pressure = 8271.569190 Step reduced to 0.0025 New scale = 1.0350000000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/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 = 9720.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9742.5655290247250 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: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 35981.798600 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = 8727.351541 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = -18672.021380 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 4 Current scale = 1.0500000000000007 Pressure = -8658.532540 New scale = 1.0450000000000008 ============================== Iteration 5 Current scale = 1.0450000000000008 Pressure = 8728.587251 Step reduced to 0.0025 New scale = 1.0475000000000008 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/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 = 14299.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14291.134191262388 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: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = -26392.419563 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 2 Current scale = 1.0425000000000009 Pressure = -11079.408348 New scale = 1.037500000000001 ============================== Iteration 3 Current scale = 1.037500000000001 Pressure = 4049.276440 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13769.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13785.249706338025 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.037500000000001 ============================== Iteration 1 Current scale = 1.037500000000001 Pressure = 6919.098204 New scale = 1.047500000000001 ============================== Iteration 2 Current scale = 1.047500000000001 Pressure = -19014.318320 Step reduced to 0.005 New scale = 1.042500000000001 ============================== Iteration 3 Current scale = 1.042500000000001 Pressure = -6630.316177 New scale = 1.0375000000000012 ============================== Iteration 4 Current scale = 1.0375000000000012 Pressure = 6921.836822 Step reduced to 0.0025 New scale = 1.0400000000000011 ============================== Iteration 5 Current scale = 1.0400000000000011 Pressure = 481.149090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0400000000000011 ============================== Iteration 1 Current scale = 1.0400000000000011 Pressure = 12376.593864 New scale = 1.0500000000000012 ============================== Iteration 2 Current scale = 1.0500000000000012 Pressure = -15512.446520 Step reduced to 0.005 New scale = 1.0450000000000013 ============================== Iteration 3 Current scale = 1.0450000000000013 Pressure = -3634.672380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0450000000000013 ============================== Iteration 1 Current scale = 1.0450000000000013 Pressure = -15491.946635 Step reduced to 0.005 New scale = 1.0400000000000014 ============================== Iteration 2 Current scale = 1.0400000000000014 Pressure = -731.450410 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = -734.863720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = 10196.027930 New scale = 1.0575000000000008 ============================== Iteration 2 Current scale = 1.0575000000000008 Pressure = -15900.615158 Step reduced to 0.005 New scale = 1.0525000000000009 ============================== Iteration 3 Current scale = 1.0525000000000009 Pressure = -4187.074149 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = -5477.700560 Step reduced to 0.005 New scale = 1.047500000000001 ============================== Iteration 2 Current scale = 1.047500000000001 Pressure = 7736.021300 Step reduced to 0.0025 New scale = 1.050000000000001 ============================== Iteration 3 Current scale = 1.050000000000001 Pressure = 2786.982910 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 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 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2955.29 K Uncertainty = 360.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2952.8023049208837 362.87328032352934 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 3 4 3600 0 4 4 === 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 next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 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: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 3672.054686 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -4238.147795 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -559.479145 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 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 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3117.12 K Uncertainty = 116.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3116.9567369475544 116.13477898379338 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 1 3 4 3600 0 4 4 current fit 1 3116.9567369475544 116.13477898379338 possibilities: current fit 0 3116.9567369475544 116.13477898379338 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 -5.895941 0.129271 1004.005623 12.023306 -1682.419708 0.00000029 up 5.120e-09 1500/1 -5.818285 0.195868 1521.242700 12.310512 -3502.548013 0.00000003 up 1.170e-08 2000/1 -5.727378 0.259421 2014.842450 12.661281 -6105.029835 0.00000101 up 3.530e-08 2800/1 -5.536903 0.361027 2803.977030 13.392486 -5912.438218 0.00000739 up 1.080e-07 2800/2 -5.529378 0.357598 2777.349655 13.409223 -4593.363278 0.00000921 up 1.310e-08 2800/3 -5.532775 0.359035 2788.508020 13.412661 -6151.451232 0.00000784 up 9.830e-09 2800/4 -5.539356 0.363021 2819.463085 13.407159 -7772.316847 0.00000644 up 8.820e-08 3200/1 -5.363016 0.397847 3089.950290 13.948301 15079.167055 0.00002532 up 2.410e-06 3200/2 -5.266962 0.385170 2991.491845 13.980869 52361.432000 0.00004928 up 2.880e-05 3200/3 -5.179152 0.396229 3077.385180 14.324446 58243.842100 0.00005325 up 8.490e-05 3200/4 -5.270751 0.392075 3045.121770 13.982926 50375.057500 0.00004344 up 3.200e-05 3600/1 -5.058245 0.457096 3550.116405 15.463269 31357.588000 0.00002178 up 1.570e-04 3600/2 -5.049914 0.458515 3561.140960 15.538890 30791.844650 0.00002196 up 1.960e-04 3600/3 -5.037902 0.456465 3545.218785 15.733597 21464.032550 0.00002071 up 2.070e-04 3600/4 -5.042927 0.461770 3586.415395 15.736869 22743.217210 0.00002016 up 1.850e-04 500/1 -5.966416 0.063762 495.220378 11.778437 -527.623453 0.00000039 up 3.990e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 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 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3117.85 K Uncertainty = 115.41 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/ea29221c-30e7-4079-ae4d-749b548b800a/CoAl/Dir_lammps/cost_table.out Collected 65 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 65 Total wall time = 18:55:28 Total seconds = 68128 Total GPU hours = 18.92 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3117.8483164738673 STD_LMP = 115.40889973833612 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.49655141 PBE_energy_eV_per_atom = -5.56228593 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.18704674 PBE_energy_eV_per_atom = -5.28235747 DH_LMP_raw_PBE = 0.30950466 eV/atom DH_LMP_PBE = 0.20908232 eV/atom DH_PBE = 0.17950611 eV/atom Cp_solid_PBE = 2.21112125e-04 eV/atom/K Cp_liquid_PBE = 4.06527507e-04 eV/atom/K Cp_avg_PBE = 3.13819816e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.27992845 eV/atom MT_PBE = 2676.80609864 K