======================================================================================================= 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 -11.357743160000000 7.2914838599999996 7.5775349700000003 0.0000000000000000 7.2914868899999998 -7.5775349700000003 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.358 10.516 10.516 92.204 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 0.0000000000000000 6.8573133495450508E-002 6.8573133495450508E-002 0.0000000000000000 6.5984532683495786E-002 -6.5984505263418494E-002 -8.8045660648660068E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 60 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/560cc5db-bf0d-4b95-a411-6414eeb2576d/WC/Dir_lammps ['W', 'C'] elements: ['W', 'C'] counts: [60, 60] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = -21038.781400 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 22153.786720 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 366.678619 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 23564.667860 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -67283.462400 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -23860.848300 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 23564.582830 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = -121.215434 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9999999999999999 ============================== Iteration 1 Current scale = 0.9999999999999999 Pressure = 34180.278700 New scale = 1.0099999999999998 ============================== Iteration 2 Current scale = 1.0099999999999998 Pressure = -52049.112300 Step reduced to 0.005 New scale = 1.005 ============================== Iteration 3 Current scale = 1.005 Pressure = -14468.781629 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = 31189.760600 Step reduced to 0.0025 New scale = 1.0025 ============================== Iteration 5 Current scale = 1.0025 Pressure = 9186.928620 New scale = 1.005 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 156292.695000 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = 69034.497100 New scale = 1.025 ============================== Iteration 3 Current scale = 1.025 Pressure = 580.893280 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/560cc5db-bf0d-4b95-a411-6414eeb2576d/WC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/560cc5db-bf0d-4b95-a411-6414eeb2576d/WC/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 = 6609.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6638.2752939560405 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: 1.025 ============================== Iteration 1 Current scale = 1.025 Pressure = 60213.474600 New scale = 1.035 ============================== Iteration 2 Current scale = 1.035 Pressure = 7713.328220 New scale = 1.045 ============================== Iteration 3 Current scale = 1.045 Pressure = -46593.028814 Step reduced to 0.005 New scale = 1.04 ============================== Iteration 4 Current scale = 1.04 Pressure = -21164.732380 New scale = 1.0350000000000001 ============================== Iteration 5 Current scale = 1.0350000000000001 Pressure = 559.414002 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/560cc5db-bf0d-4b95-a411-6414eeb2576d/WC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/560cc5db-bf0d-4b95-a411-6414eeb2576d/WC/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 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10805.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10799.550067405597 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.025 ============================== Iteration 1 Current scale = 1.025 Pressure = 33531.469300 New scale = 1.035 ============================== Iteration 2 Current scale = 1.035 Pressure = -16524.769730 Step reduced to 0.005 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 12657.414870 Step reduced to 0.0025 New scale = 1.0325 ============================== Iteration 4 Current scale = 1.0325 Pressure = -12329.364743 Step reduced to 0.00125 New scale = 1.03125 ============================== Iteration 5 Current scale = 1.03125 Pressure = -11218.090594 New scale = 1.03 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/560cc5db-bf0d-4b95-a411-6414eeb2576d/WC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/560cc5db-bf0d-4b95-a411-6414eeb2576d/WC/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 2000 | 1 | 0 | 1 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10874.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10881.420227603086 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.025 ============================== Iteration 1 Current scale = 1.025 Pressure = 3210.269589 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.025 ============================== Iteration 1 Current scale = 1.025 Pressure = 13089.561847 New scale = 1.035 ============================== Iteration 2 Current scale = 1.035 Pressure = -44109.870500 Step reduced to 0.005 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = -30012.792670 New scale = 1.0250000000000001 ============================== Iteration 4 Current scale = 1.0250000000000001 Pressure = 1557.864190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 12276.666380 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -54642.481500 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -23479.870370 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = 7154.182588 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 5 Current scale = 1.0275000000000003 Pressure = 8921.868780 New scale = 1.0300000000000002 Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 1049.417890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 7492.522370 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = -53504.111400 Step reduced to 0.005 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = -27670.055150 New scale = 1.0300000000000002 ============================== Iteration 4 Current scale = 1.0300000000000002 Pressure = 6010.202780 Step reduced to 0.0025 New scale = 1.0325000000000002 ============================== Iteration 5 Current scale = 1.0325000000000002 Pressure = -8109.327540 Step reduced to 0.00125 New scale = 1.0312500000000002 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = -12236.611540 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 2 Current scale = 1.0262500000000003 Pressure = 25869.288700 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 3 Current scale = 1.0287500000000003 Pressure = 16324.178391 New scale = 1.0312500000000002 ============================== Iteration 4 Current scale = 1.0312500000000002 Pressure = -4043.290681 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/560cc5db-bf0d-4b95-a411-6414eeb2576d/WC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/560cc5db-bf0d-4b95-a411-6414eeb2576d/WC/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2373.13 K Uncertainty = 9554.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2373.1287594102000 9557.0578635999664 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 8645.692360 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = -43511.916780 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -22573.841380 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = 2809.673507 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 8277.054730 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -53008.934770 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -19601.911030 New scale = 1.0350000000000006 ============================== Iteration 4 Current scale = 1.0350000000000006 === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 2318.6287695628293 STD_LMP = 112.60176655597532 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.64443333 PBE_energy_eV_per_atom = -10.64491793 N_solid_PBE = 5 SEM_lammps_solid_PBE = 6.54829730e-03 eV/atom SEM_PBE_solid = 6.66686766e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.55703944 PBE_energy_eV_per_atom = -10.57201347 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 3.39534874e-02 eV/atom SEM_PBE_liquid = 2.95174221e-02 eV/atom DH_LMP_raw_PBE = 0.08739389 eV/atom DH_LMP_PBE = 0.01254972 eV/atom DH_PBE = -0.00193970 eV/atom STD_DH_LMP_PBE = 3.45791774e-02 eV/atom STD_DH_PBE = 3.02609539e-02 eV/atom COV_DH_PBE_LMP = 1.04242249e-03 (eV/atom)^2 Cp_solid_PBE = 2.33888021e-04 eV/atom/K Cp_liquid_PBE = 2.33888021e-04 eV/atom/K Cp_avg_PBE = 2.33888021e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.07290446 eV/atom MT_PBE = -358.37057744 K STD_PBE = 6575.15230276 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2318.6287695628293 STD_LMP = 112.60176655597532 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.64443333 R2SCAN_energy_eV_per_atom = -30.19372934 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 6.54829730e-03 eV/atom SEM_R2SCAN_solid = 6.40902601e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.55703944 R2SCAN_energy_eV_per_atom = -30.11904677 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 3.39534874e-02 eV/atom SEM_R2SCAN_liquid = 3.05113643e-02 eV/atom DH_LMP_raw_R2SCAN = 0.08739389 eV/atom DH_LMP_R2SCAN = 0.01254972 eV/atom DH_R2SCAN = -0.00016160 eV/atom STD_DH_LMP_R2SCAN = 3.45791774e-02 eV/atom STD_DH_R2SCAN = 3.11772187e-02 eV/atom COV_DH_R2SCAN_LMP = 1.07657522e-03 (eV/atom)^2 Cp_solid_R2SCAN = 2.33888021e-04 eV/atom/K Cp_liquid_R2SCAN = 2.33888021e-04 eV/atom/K Cp_avg_R2SCAN = 2.33888021e-04 eV/atom/K DeltaT_R2SCAN = 320.00 K DH_raw_R2SCAN = 0.07468257 eV/atom MT_R2SCAN = -29.85591504 K STD_R2SCAN = 5842.31006024 K === DFT corrections end === Pressure = 3018.798860 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 = -1734.962871 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/560cc5db-bf0d-4b95-a411-6414eeb2576d/WC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/560cc5db-bf0d-4b95-a411-6414eeb2576d/WC/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2319.00 K Uncertainty = 112.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2319.5367620490720 112.53983800907855 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 4 4 current fit 1 2319.5367620490720 112.53983800907855 possibilities: current fit 0 2319.5367620490720 112.53983800907855 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 -11.081039 0.126365 981.694900 10.782252 -118.520106 0.00000003 up 7.850e-09 Pm (6) 1500/1 -11.016065 0.195218 1516.592570 10.908531 -11953.067000 0.00000076 up 3.810e-09 P-6m2 (187) 2000/1 -10.663597 0.256739 1994.531110 11.504357 3984.328013 -0.00000984 down 2.610e-07 P1 (1) 2000/2 -10.666422 0.256902 1995.798395 11.530430 -2812.387540 -0.00000816 down 3.050e-07 P1 (1) 2000/3 -10.640060 0.259933 2019.340005 11.507945 7338.494285 -0.00000968 down 1.200e-07 P1 (1) 2000/4 -10.654946 0.258135 2005.371105 11.460944 21208.015990 -0.00000836 down 1.720e-06 P1 (1) 2400/1 -10.574825 0.314691 2444.744740 11.713109 -2391.336265 -0.00001999 down 5.470e-06 P1 (1) 2400/2 -10.509959 0.304388 2364.697730 11.757538 -5631.159072 -0.00000261 down 3.270e-06 P1 (1) 2400/3 -10.556383 0.309489 2404.329445 11.655634 8745.124813 -0.00001452 down 3.440e-06 P1 (1) 2400/4 -10.566526 0.308313 2395.193615 11.747423 3194.539673 -0.00001529 down 1.560e-06 P1 (1) 2800/1 -10.403342 0.364368 2830.665275 11.931780 -2304.282987 0.00000158 up 6.650e-06 P1 (1) 2800/2 -10.472868 0.367109 2851.959595 11.871154 -777.459760 -0.00001079 down 6.920e-06 P1 (1) 2800/3 -10.467941 0.356348 2768.359925 11.833737 4226.382532 -0.00000835 down 4.440e-06 P1 (1) 2800/4 -10.410397 0.357736 2779.144870 11.973305 -4763.855930 -0.00000878 down 7.030e-06 P1 (1) 500/1 -11.148359 0.064036 497.478032 10.684681 968.715206 0.00000017 up 2.050e-09 Cm (8) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/560cc5db-bf0d-4b95-a411-6414eeb2576d/WC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/560cc5db-bf0d-4b95-a411-6414eeb2576d/WC/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2318.63 K Uncertainty = 112.60 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/560cc5db-bf0d-4b95-a411-6414eeb2576d/WC/Dir_lammps/cost_table.out Collected 70 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 70 Total wall time = 2:24:38 Total seconds = 8678 Total GPU hours = 2.41 ====================================