======================================================================================================= 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/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps ['W', 'C'] elements: ['W', 'C'] counts: [60, 60] 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 = -23004.982790 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 22139.051040 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = -577.138027 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 = 26143.533220 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -70282.270800 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -23527.357600 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 26143.553940 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 1390.331586 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 = 32218.953580 New scale = 1.0099999999999998 ============================== Iteration 2 Current scale = 1.0099999999999998 Pressure = -61451.817000 Step reduced to 0.005 New scale = 1.005 ============================== Iteration 3 Current scale = 1.005 Pressure = -15184.644870 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = 32509.252940 Step reduced to 0.0025 New scale = 1.0025 ============================== Iteration 5 Current scale = 1.0025 Pressure = 7836.153850 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 = 49315.428600 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = -68176.848100 Step reduced to 0.005 New scale = 1.01 ============================== Iteration 3 Current scale = 1.01 Pressure = -12415.887920 New scale = 1.0050000000000001 ============================== Iteration 4 Current scale = 1.0050000000000001 Pressure = 29565.673800 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 5 Current scale = 1.0075 Pressure = 2314.437290 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/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 = 6619.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6620.6037515288590 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: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 123970.159700 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = 35267.129160 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = -34428.099200 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 4 Current scale = 1.0225000000000002 Pressure = -10623.402660 New scale = 1.0175000000000003 ============================== Iteration 5 Current scale = 1.0175000000000003 Pressure = 47845.096020 Step reduced to 0.0025 New scale = 1.0200000000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/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 = 9725.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9747.3145623777946 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 67918.128800 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 18667.866230 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -17336.897740 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = -18704.747660 New scale = 1.0300000000000005 ============================== Iteration 5 Current scale = 1.0300000000000005 Pressure = 22616.145700 Step reduced to 0.0025 New scale = 1.0325000000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/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 = 14291.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14290.149954418112 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 49450.957500 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = -31999.725030 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = 37598.735900 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 4 Current scale = 1.0275000000000003 Pressure = -12232.160585 Step reduced to 0.00125 New scale = 1.0262500000000003 ============================== Iteration 5 Current scale = 1.0262500000000003 Pressure = -1790.943370 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/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 = 13767.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13778.757209840125 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: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 3974.016890 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 = -2683.448390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = 22917.938950 New scale = 1.0362500000000003 ============================== Iteration 2 Current scale = 1.0362500000000003 Pressure = -40565.869130 Step reduced to 0.005 New scale = 1.0312500000000004 ============================== Iteration 3 Current scale = 1.0312500000000004 Pressure = -6483.844150 New scale = 1.0262500000000006 ============================== Iteration 4 Current scale = 1.0262500000000006 Pressure = -1752.768994 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 6094.499990 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -29499.217420 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -15571.257770 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = -3339.719310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 10881.899510 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = -37486.795310 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 3 Current scale = 1.0375000000000008 Pressure = 18983.378846 Step reduced to 0.0025 New scale = 1.0400000000000007 ============================== Iteration 4 Current scale = 1.0400000000000007 Pressure = -35046.752100 Step reduced to 0.00125 New scale = 1.0387500000000007 ============================== Iteration 5 Current scale = 1.0387500000000007 Pressure = -23619.439300 New scale = 1.0375000000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 12051.882440 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = -31716.041200 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 3 Current scale = 1.0425000000000009 Pressure = -23693.506450 New scale = 1.037500000000001 ============================== Iteration 4 Current scale = 1.037500000000001 Pressure = -20156.322320 New scale = 1.032500000000001 ============================== Iteration 5 Current scale = 1.032500000000001 Pressure = 6478.737580 Step reduced to 0.0025 New scale = 1.035000000000001 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 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 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3399.30 K Uncertainty = 107.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3398.6380015860491 107.93689965849319 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 0 4 4 current fit 1 3398.6380015860491 107.93689965849319 possibilities: current fit 0 3398.6380015860491 107.93689965849319 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 -11.080925 0.127627 991.493920 10.775133 -1453.428281 0.00000018 up 3.160e-11 P-6m2 (187) 1500/1 -11.012545 0.195815 1521.229105 10.893899 -6387.994824 0.00000007 up 6.970e-09 2000/1 -10.934554 0.256313 1991.221795 10.982962 286.424857 0.00000173 up 1.380e-08 2800/1 -10.778737 0.362298 2814.586120 11.098695 30959.909700 -0.00000654 down 1.910e-08 P1 (1) 3200/1 -10.658930 0.409331 3179.974865 11.258058 31782.786650 -0.00001140 down 5.720e-08 3200/2 -10.659438 0.408305 3171.998260 11.271846 28960.367900 -0.00000590 down 6.670e-08 3200/3 -10.703872 0.418072 3247.876320 11.208373 34153.232400 -0.00001586 down 3.170e-08 P1 (1) 3200/4 -10.701066 0.404550 3142.832540 11.179441 41618.100950 -0.00000939 down 6.770e-08 P1 (1) 3600/1 -9.938728 0.447296 3474.912380 12.721828 42341.822900 0.00005452 up 3.440e-05 P1 (1) 3600/2 -9.860230 0.460953 3581.011970 13.471207 -9326.228715 0.00002125 up 5.050e-05 P1 (1) 3600/3 -9.882651 0.456353 3545.271190 13.230839 5323.673665 0.00002347 up 6.710e-05 P1 (1) 3600/4 -9.848058 0.462958 3596.582495 13.555099 -16374.453789 0.00001985 up 5.910e-05 P1 (1) 500/1 -11.150824 0.064738 502.930702 10.663218 124.950950 0.00000015 up 3.740e-10 P-6m2 (187) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 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 3200 | 4 | 0 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3399.39 K Uncertainty = 107.55 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps/cost_table.out Collected 66 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 66 Total wall time = 27:48:30 Total seconds = 100110 Total GPU hours = 27.81 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3399.3907248342402 STD_LMP = 107.55355169315042 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.68019208 PBE_energy_eV_per_atom = -10.70115907 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.86282688 PBE_energy_eV_per_atom = -9.91675634 DH_LMP_raw_PBE = 0.81736521 eV/atom DH_LMP_PBE = 0.74929121 eV/atom DH_PBE = 0.71632873 eV/atom Cp_solid_PBE = 1.70185004e-04 eV/atom/K Cp_liquid_PBE = 1.70185004e-04 eV/atom/K Cp_avg_PBE = 1.70185004e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.78440273 eV/atom MT_PBE = 3249.84627017 K