======================================================================================================= 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: -4.8100473000000008 -5.4419509100000001 8.3312548900000003 -2.8860283000000000 -8.1629263099999996 -8.3312457100000010 9.6200944800000006 -5.4419509200000000 3.3324970600000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.053 12.015 11.544 94.592 85.007 94.797 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -4.7792648927317445E-002 -1.7922283197798851E-002 7.4676073405658142E-002 -4.6467423452098089E-002 -6.3364719474582568E-002 -4.2243127568423591E-002 6.2084483977036045E-002 -5.1737070633786242E-002 1.5521121422232591E-002 In SUPER-cell, number of atoms: 58 58 total: 116 POSCAR_STRCT atoms = 116 Accepted radius = 11 with 116 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps ['C', 'Zr'] elements: ['C', 'Zr'] counts: [58, 58] 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 = -6828.683230 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 21773.413100 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 7193.250450 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -6828.685710 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 89.172697 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 18695.027260 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -37421.474600 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -10452.896460 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 18695.031090 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 3900.428160 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00125 ============================== Iteration 1 Current scale = 1.00125 Pressure = 27834.485210 New scale = 1.01125 ============================== Iteration 2 Current scale = 1.01125 Pressure = -25709.048700 Step reduced to 0.005 New scale = 1.00625 ============================== Iteration 3 Current scale = 1.00625 Pressure = -103.855099 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 25290.553800 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -23417.285330 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = -1173.090871 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/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 = 6608.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.3599712041960 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: 1.0112500000000002 ============================== Iteration 1 Current scale = 1.0112500000000002 Pressure = 31804.826400 New scale = 1.0212500000000002 ============================== Iteration 2 Current scale = 1.0212500000000002 Pressure = -15582.484840 Step reduced to 0.005 New scale = 1.0162500000000003 ============================== Iteration 3 Current scale = 1.0162500000000003 Pressure = 8222.022950 Step reduced to 0.0025 New scale = 1.0187500000000003 ============================== Iteration 4 Current scale = 1.0187500000000003 Pressure = -3197.746496 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/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 = 9707.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9719.3107691344376 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: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = 29392.663800 New scale = 1.0287500000000003 ============================== Iteration 2 Current scale = 1.0287500000000003 Pressure = -17113.546360 Step reduced to 0.005 New scale = 1.0237500000000004 ============================== Iteration 3 Current scale = 1.0237500000000004 Pressure = 2907.148890 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12749.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12771.782338794448 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0237500000000004 ============================== Iteration 1 Current scale = 1.0237500000000004 Pressure = 35435.534400 New scale = 1.0337500000000004 ============================== Iteration 2 Current scale = 1.0337500000000004 Pressure = -3187.797733 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/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 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17746.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17696.163890316297 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = -16848.815590 Step reduced to 0.005 New scale = 1.0287500000000005 ============================== Iteration 2 Current scale = 1.0287500000000005 Pressure = -939.816905 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 1 | 0 | 1 4000 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4146.51 K Uncertainty = 16699.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16696.080946120921 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = -2616.575000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = 5008.533746 New scale = 1.0387500000000005 ============================== Iteration 2 Current scale = 1.0387500000000005 Pressure = -27426.363120 Step reduced to 0.005 New scale = 1.0337500000000006 ============================== Iteration 3 Current scale = 1.0337500000000006 Pressure = -11458.938444 New scale = 1.0287500000000007 ============================== Iteration 4 Current scale = 1.0287500000000007 Pressure = 5000.095287 Step reduced to 0.0025 New scale = 1.0312500000000007 ============================== Iteration 5 Current scale = 1.0312500000000007 Pressure = 1942.277910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0312500000000007 ============================== Iteration 1 Current scale = 1.0312500000000007 Pressure = -2527.130010 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = -3210.241900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 10958.122580 New scale = 1.0437500000000004 ============================== Iteration 2 Current scale = 1.0437500000000004 Pressure = -24586.631410 Step reduced to 0.005 New scale = 1.0387500000000005 ============================== Iteration 3 Current scale = 1.0387500000000005 Pressure = -6815.620712 New scale = 1.0337500000000006 ============================== Iteration 4 Current scale = 1.0337500000000006 Pressure = 10683.766550 Step reduced to 0.0025 New scale = 1.0362500000000006 ============================== Iteration 5 Current scale = 1.0362500000000006 Pressure = 1662.794044 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0362500000000006 ============================== Iteration 1 Current scale = 1.0362500000000006 Pressure = 10739.472400 New scale = 1.0462500000000006 ============================== Iteration 2 Current scale = 1.0462500000000006 Pressure = -23132.477075 Step reduced to 0.005 New scale = 1.0412500000000007 ============================== Iteration 3 Current scale = 1.0412500000000007 Pressure = -8490.549410 New scale = 1.0362500000000008 ============================== Iteration 4 Current scale = 1.0362500000000008 Pressure = 10243.078400 Step reduced to 0.0025 New scale = 1.0387500000000007 ============================== Iteration 5 Current scale = 1.0387500000000007 Pressure = 3095.871400 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 4 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 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4199.51 K Uncertainty = 106.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4199.0211726087782 106.84989607344703 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 4 0 4 4400 0 4 4 current fit 1 4199.0211726087782 106.84989607344703 possibilities: current fit 0 4199.0211726087782 106.84989607344703 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 -9.566014 0.128007 994.591080 13.457379 2006.114494 -0.00000055 down 1.000e-08 P1 (1) 1500/1 -9.497989 0.194052 1507.752755 13.632047 313.090555 -0.00000006 down 5.540e-10 P1 (1) 2000/1 -9.422224 0.256013 1989.179735 13.808054 527.448551 0.00000016 up 1.280e-08 P1 (1) 2800/1 -9.294027 0.358482 2785.339420 14.132826 330.956371 -0.00000010 down 7.160e-08 P1 (1) 3600/1 -9.080712 0.457642 3555.802535 14.782987 -5255.819742 0.00001154 up 1.220e-07 P1 (1) 4000/1 -8.882871 0.512943 3985.481665 15.243035 12265.343647 0.00002657 up 2.310e-07 P1 (1) 4000/2 -8.921054 0.505970 3931.301355 15.271931 1914.004460 0.00001642 up 5.830e-07 P1 (1) 4000/3 -8.927630 0.510233 3964.424740 15.146489 6919.546231 0.00001688 up 4.360e-09 P1 (1) 4000/4 -8.898941 0.509992 3962.547220 15.064597 21449.505870 0.00003040 up 8.540e-07 P1 (1) 4400/1 -8.508857 0.541324 4205.996115 15.745231 44119.035200 0.00008604 up 2.130e-05 P1 (1) 4400/2 -8.584375 0.548722 4263.473830 15.842702 30070.803750 0.00005599 up 6.360e-06 P1 (1) 4400/3 -8.484170 0.550782 4279.482180 16.134174 30743.979450 0.00005903 up 1.900e-05 P1 (1) 4400/4 -8.536175 0.548990 4265.555350 16.001615 28497.333520 0.00006298 up 1.420e-05 P1 (1) 500/1 -9.633420 0.064713 502.811983 13.314677 154.501856 -0.00000008 down 4.380e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 4 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 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4198.75 K Uncertainty = 106.79 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/66082cf5-897d-4bb7-a092-2fb712576d00/CZr/Dir_lammps/cost_table.out Collected 59 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 59 Total wall time = 9:45:34 Total seconds = 35134 Total GPU hours = 9.76 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 4198.754131769076 STD_LMP = 106.79311560109278 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.89004418 PBE_energy_eV_per_atom = -8.98928503 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.43446358 PBE_energy_eV_per_atom = -8.57811543 DH_LMP_raw_PBE = 0.45558060 eV/atom DH_LMP_PBE = 0.37414599 eV/atom DH_PBE = 0.32973498 eV/atom Cp_solid_PBE = 2.03586546e-04 eV/atom/K Cp_liquid_PBE = 2.03586546e-04 eV/atom/K Cp_avg_PBE = 2.03586546e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.41116959 eV/atom MT_PBE = 3700.36334987 K