======================================================================================================= 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: 4.3029141900000001 -2.9999999999999997E-008 -9.9371513300000007 9.3229801600000002 -4.0568263900000003 3.7264336800000000 -3.5857635800000001 -10.142066080000001 -1.2421466199999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.829 10.829 10.829 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 3.3767634244513428E-002 7.9453200434116883E-002 -3.1781279944501584E-002 -1.4045387268775461E-003 -3.2304613373348973E-002 -8.5677394039037333E-002 -8.6010642187172665E-002 3.4404256632973515E-002 -1.3761702256298079E-002 In SUPER-cell, number of atoms: 117 total: 117 POSCAR_STRCT atoms = 117 Accepted radius = 11 with 117 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps ['Co'] elements: ['Co'] counts: [117] 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 = 2400.665771 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 58102.663000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 6560.475660 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -37262.434700 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -17080.153644 New scale = 1.0100000000000002 ============================== Iteration 5 Current scale = 1.0100000000000002 Pressure = 6667.634097 Step reduced to 0.0025 New scale = 1.0125000000000002 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 44829.776600 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 2063.958082 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 41686.949700 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = 3500.198279 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7258.16 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7251.2763419993653 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -18062.296790 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -1316.810383 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/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 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6970.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6970.4200164124832 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -6061.096223 Step reduced to 0.005 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 13454.894520 Step reduced to 0.0025 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 1107.045200 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/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 1750 | 1 | 0 | 1 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1793.55 K Uncertainty = 6970.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 6989.5019697464450 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -1380.125922 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 177.550130 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -6379.049563 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 25302.297600 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = 11582.055610 New scale = 1.0275000000000003 ============================== Iteration 4 Current scale = 1.0275000000000003 Pressure = -791.541560 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 5661.002120 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -29812.274330 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -11848.200330 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = 2670.447490 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 5341.381890 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -24972.339000 Step reduced to 0.005 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -10599.619410 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = 1511.806390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = 1460.515110 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/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 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1666.70 K Uncertainty = 290.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1667.2566965487244 290.66689208706788 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 2 2 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -2360.125742 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1625, 1625, 1 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/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 1625 | 1 | 0 | 1 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1712.88 K Uncertainty = 122.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1712.7162786416411 122.05895729600343 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 2 2 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -4730.761760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -4372.746252 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -6429.379291 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 11459.692450 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = -1490.720730 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/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 1500 | 1 | 0 | 1 1625 | 3 | 1 | 4 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1709.90 K Uncertainty = 1292.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1709.9025762289998 1308.9557734152570 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 3 1 4 1750 2 2 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = -1574.772482 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 3436.154120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 3569.008860 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 4 | 0 | 4 1625 | 3 | 1 | 4 1750 | 2 | 2 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1724.97 K Uncertainty = 71.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1724.4810857989562 72.260280822877547 500 1 0 1 1000 1 0 1 1500 4 0 4 1625 3 1 4 1750 2 2 4 1875 0 4 4 2000 0 1 1 current fit 1 1724.4810857989562 72.260280822877547 possibilities: current fit 1 1724.6629156728441 72.042796254378118 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 -6.952217 0.128814 1000.823528 11.479903 -12560.125275 0.00000188 up 1.050e-08 1500/1 -6.885029 0.192273 1493.870765 11.562698 12502.394309 -0.00000288 down 8.330e-08 1500/2 -6.887828 0.194826 1513.710900 11.508845 20311.053950 -0.00000567 down 6.490e-09 1500/3 -6.884057 0.191404 1487.121005 11.533273 17666.678925 -0.00000239 down 6.240e-08 1500/4 -6.887733 0.195205 1516.651020 11.516321 19258.795100 -0.00000509 down 2.830e-08 1625/1 -6.835234 0.215339 1673.085550 11.911205 -17945.118245 -0.00002002 down 2.010e-06 1625/2 -6.868771 0.210284 1633.812415 11.542541 25174.963850 -0.00000703 down 5.330e-08 1625/3 -6.865939 0.208105 1616.879430 11.556758 24246.238400 -0.00000615 down 5.140e-08 1625/4 -6.703495 0.208238 1617.915115 12.252347 -5632.610404 0.00000261 up 2.270e-05 1750/1 -6.797362 0.230740 1792.743860 12.079834 -23872.867270 -0.00001680 down 1.380e-06 1750/2 -6.673433 0.223378 1735.547295 12.337750 -2341.038030 0.00000592 up 3.520e-05 1750/3 -6.672133 0.224536 1744.544820 12.393464 -7582.805325 0.00000476 up 2.880e-05 1750/4 -6.848347 0.229349 1781.935765 11.651131 19212.167700 -0.00000804 down 3.070e-08 1875/1 -6.632682 0.240564 1869.071060 12.555527 -8957.750560 0.00000411 up 4.540e-05 1875/2 -6.646623 0.241419 1875.716800 12.484916 -5973.799430 0.00000578 up 3.250e-05 1875/3 -6.625443 0.237705 1846.858290 12.543486 -4649.095266 0.00000330 up 3.440e-05 1875/4 -6.635155 0.239072 1857.482900 12.516883 -6345.483020 0.00000551 up 3.600e-05 2000/1 -6.602475 0.257187 1998.225775 12.689454 -10181.726315 0.00000290 up 4.680e-05 500/1 -7.026481 0.065803 511.257442 11.181027 -921.600962 -0.00000040 down 5.260e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/91ee9cc2-d259-4484-bc4b-7ee09b33680b/Co/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 8 Wrote jobs_results.out