==================================================================================================== 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) ==================================================================================================== *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -13.420729890000000 0.0000000000000000 14.369109322931712 0.0000000000000000 13.826681892682970 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.421 14.369 13.827 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 7.2323931928252164E-002 0.0000000000000000 6.9593735946047577E-002 -0.0000000000000000 -7.4511595732592445E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 180 total: 180 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps ['Re'] elements: ['Re'] counts: [180] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = -32340.571200 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 4013.643593 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 26755.198500 New scale = 1.005 ============================== Iteration 2 Current scale = 1.005 Pressure = -54459.120300 Step reduced to 0.005 New scale = 0.9999999999999999 ============================== Iteration 3 Current scale = 0.9999999999999999 Pressure = -14385.014050 New scale = 0.9949999999999999 ============================== Iteration 4 Current scale = 0.9949999999999999 Pressure = 26755.199900 Step reduced to 0.0025 New scale = 0.9974999999999998 ============================== Iteration 5 Current scale = 0.9974999999999998 Pressure = 6023.149180 New scale = 0.9999999999999998 Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9999999999999998 ============================== Iteration 1 Current scale = 0.9999999999999998 Pressure = 16261.970870 New scale = 1.0099999999999998 ============================== Iteration 2 Current scale = 1.0099999999999998 Pressure = -66109.683300 Step reduced to 0.005 New scale = 1.005 ============================== Iteration 3 Current scale = 1.005 Pressure = -25378.550800 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = 16261.973720 Step reduced to 0.0025 New scale = 1.0025 ============================== Iteration 5 Current scale = 1.0025 Pressure = -4326.655724 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 49868.455300 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -27425.328920 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = 8209.828990 Step reduced to 0.0025 New scale = 1.01 ============================== Iteration 4 Current scale = 1.01 Pressure = -10837.131050 Step reduced to 0.00125 New scale = 1.00875 ============================== Iteration 5 Current scale = 1.00875 Pressure = -1579.187416 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/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 = 6627.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6630.4670535250507 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 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 95089.513600 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = 23040.335600 New scale = 1.02875 ============================== Iteration 3 Current scale = 1.02875 Pressure = -37373.520478 Step reduced to 0.005 New scale = 1.0237500000000002 ============================== Iteration 4 Current scale = 1.0237500000000002 Pressure = -7732.372165 New scale = 1.0187500000000003 ============================== Iteration 5 Current scale = 1.0187500000000003 Pressure = 23022.692200 Step reduced to 0.0025 New scale = 1.0212500000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/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 = 9732.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9731.0538397502496 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 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 44100.579900 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = -10439.768363 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 3 Current scale = 1.0262500000000003 Pressure = 15136.933467 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 4 Current scale = 1.0287500000000003 Pressure = 1181.810040 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/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 = 14293.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14271.431334863108 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 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 24761.082640 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = -33077.380060 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 3 Current scale = 1.0262500000000003 Pressure = -3987.847220 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/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 = 13769.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13785.175740312236 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 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = -2268.465430 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = -5625.091466 Step reduced to 0.005 New scale = 1.0212500000000004 ============================== Iteration 2 Current scale = 1.0212500000000004 Pressure = 23411.919890 Step reduced to 0.0025 New scale = 1.0237500000000004 ============================== Iteration 3 Current scale = 1.0237500000000004 Pressure = 10382.862840 New scale = 1.0262500000000003 ============================== Iteration 4 Current scale = 1.0262500000000003 Pressure = -5905.787129 Step reduced to 0.00125 New scale = 1.0250000000000004 ============================== Iteration 5 Current scale = 1.0250000000000004 Pressure = 1175.843390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 1465.567905 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = -487.996600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0287500000000003 ============================== Iteration 1 Current scale = 1.0287500000000003 Pressure = 8057.424560 New scale = 1.0387500000000003 ============================== Iteration 2 Current scale = 1.0387500000000003 Pressure = -45495.420830 Step reduced to 0.005 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = -22258.451271 New scale = 1.0287500000000005 ============================== Iteration 4 Current scale = 1.0287500000000005 Pressure = 7271.745940 Step reduced to 0.0025 New scale = 1.0312500000000004 ============================== Iteration 5 Current scale = 1.0312500000000004 Pressure = -8718.059070 Step reduced to 0.00125 New scale = 1.0300000000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0300000000000005 ============================== Iteration 1 Current scale = 1.0300000000000005 Pressure = 1448.497150 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/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 = 2954.90 K Uncertainty = 363.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2954.8172479078489 362.89640029612906 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 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 2628.199510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = -4361.362498 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 7897.268187 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = -46093.881650 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 3 Current scale = 1.0262500000000003 Pressure = -21282.073170 New scale = 1.0212500000000004 ============================== Iteration 4 Current scale = 1.0212500000000004 Pressure = 7517.577950 Step reduced to 0.0025 New scale = 1.0237500000000004 ============================== Iteration 5 Current scale = 1.0237500000000004 Pressure = -5947.781870 Step reduced to 0.00125 New scale = 1.0225000000000004 Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200, 3200, 4 Adaptive temp step = 100 3600, 3600, 4 Adaptive temp step = 100 2800, 2800, 4 Adaptive temp step = 100 3200, 3200, 4 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/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 = 3116.83 K Uncertainty = 116.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3117.2351646046591 115.70038017433112 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 3117.2351646046591 115.70038017433112 possibilities: current fit 0 3117.2351646046591 115.70038017433112 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 -12.314652 0.130687 1013.853528 15.353025 6170.366630 -0.00000091 down 7.070e-09 P6_3/mmc (194) 1500/1 -12.241230 0.196459 1524.102795 15.564999 -2645.142907 0.00000027 up 2.400e-08 P1 (1) 2000/1 -12.159174 0.259443 2012.732175 15.816250 -14966.153945 0.00000193 up 1.220e-08 P1 (1) 2800/1 -12.017112 0.362456 2811.891485 16.040833 9113.872831 -0.00003405 down 2.210e-07 P1 (1) 2800/2 -12.036226 0.363393 2819.162690 15.942578 22194.146120 -0.00003919 down 1.140e-07 P1 (1) 2800/3 -12.048539 0.362471 2812.011395 15.857873 32012.648350 -0.00001315 down 4.210e-08 P1 (1) 2800/4 -12.021560 0.363438 2819.512840 16.062630 2641.453367 -0.00003381 down 2.610e-08 P1 (1) 3200/1 -11.936406 0.414321 3214.252605 16.313899 -5098.202161 -0.00002985 down 1.090e-07 P1 (1) 3200/2 -11.787266 0.413103 3204.803970 16.683477 -6220.512541 -0.00000985 down 1.010e-05 P1 (1) 3200/3 -11.809183 0.413053 3204.418010 16.605627 -1057.929991 -0.00000900 down 5.080e-06 P1 (1) 3200/4 -11.747255 0.413742 3209.761140 16.743914 549.117196 -0.00000246 down 9.650e-06 P1 (1) 3600/1 -11.519993 0.460890 3575.532400 17.521936 -13801.628922 0.00001412 up 4.620e-05 P1 (1) 3600/2 -11.548501 0.464392 3602.698300 17.361408 -14.702367 0.00001730 up 4.360e-05 P1 (1) 3600/3 -11.526690 0.461319 3578.864225 17.495907 -8740.920905 0.00001693 up 3.970e-05 P1 (1) 3600/4 -11.528557 0.454945 3529.413680 17.435002 -2679.581490 0.00001839 up 4.520e-05 P1 (1) 500/1 -12.379750 0.064274 498.629283 15.230993 -855.763005 0.00000008 up 1.260e-08 P6_3/mmc (194) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a1a9fe65-4cf8-43b0-80cf-487a33baee3d/Re2/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 = 3117.40 K Uncertainty = 116.40 K ====================================