======================================================================================================= 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: -7.6045442000000003 -9.7999999999999993E-007 -8.7155972400000010 -7.6045442000000003 -9.7999999999999993E-007 8.7155972400000010 -1.9599999996344764E-006 13.171457860000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.567 11.567 13.171 90.000 90.000 97.789 In UNIT-cell, number of atoms: 6 8 total: 14 Inverse Matrix is: -6.5750160279164457E-002 -6.5750160279164457E-002 -9.7840584935191315E-009 -9.7840584916944868E-009 -9.7840584916944868E-009 7.5921740070767005E-002 -5.7368415064576801E-002 5.7368415064576801E-002 0.0000000000000000 In SUPER-cell, number of atoms: 72 96 total: 168 POSCAR_STRCT atoms = 168 Accepted radius = 11 with 168 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps ['Si', 'N'] elements: ['Si', 'N'] counts: [72, 96] 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 = 8045.221200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -48296.832200 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -20907.172200 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 8045.221830 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -6806.904081 Step reduced to 0.00125 New scale = 1.0012500000000002 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0012500000000002 ============================== Iteration 1 Current scale = 1.0012500000000002 Pressure = 16356.347500 New scale = 1.0112500000000002 ============================== Iteration 2 Current scale = 1.0112500000000002 Pressure = -43476.001700 Step reduced to 0.005 New scale = 1.0062500000000003 ============================== Iteration 3 Current scale = 1.0062500000000003 Pressure = -15104.791660 New scale = 1.0012500000000004 ============================== Iteration 4 Current scale = 1.0012500000000004 Pressure = 16356.338600 Step reduced to 0.0025 New scale = 1.0037500000000004 ============================== Iteration 5 Current scale = 1.0037500000000004 Pressure = -27.411397 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0037500000000004 ============================== Iteration 1 Current scale = 1.0037500000000004 Pressure = 19998.859950 New scale = 1.0137500000000004 ============================== Iteration 2 Current scale = 1.0137500000000004 Pressure = -39744.045800 Step reduced to 0.005 New scale = 1.0087500000000005 ============================== Iteration 3 Current scale = 1.0087500000000005 Pressure = -10622.255440 New scale = 1.0037500000000006 ============================== Iteration 4 Current scale = 1.0037500000000006 Pressure = 19994.115340 Step reduced to 0.0025 New scale = 1.0062500000000005 ============================== Iteration 5 Current scale = 1.0062500000000005 Pressure = 4209.083872 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0062500000000005 ============================== Iteration 1 Current scale = 1.0062500000000005 Pressure = 17661.263500 New scale = 1.0162500000000005 ============================== Iteration 2 Current scale = 1.0162500000000005 Pressure = -40460.975000 Step reduced to 0.005 New scale = 1.0112500000000006 ============================== Iteration 3 Current scale = 1.0112500000000006 Pressure = -9353.039360 New scale = 1.0062500000000008 ============================== Iteration 4 Current scale = 1.0062500000000008 Pressure = 20206.164900 Step reduced to 0.0025 New scale = 1.0087500000000007 ============================== Iteration 5 Current scale = 1.0087500000000007 Pressure = 2273.277652 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/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 = 6616.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6620.9972036079280 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: 1.0087500000000007 ============================== Iteration 1 Current scale = 1.0087500000000007 Pressure = 70592.774200 New scale = 1.0187500000000007 ============================== Iteration 2 Current scale = 1.0187500000000007 Pressure = 32406.352824 New scale = 1.0287500000000007 ============================== Iteration 3 Current scale = 1.0287500000000007 Pressure = -5737.629610 Step reduced to 0.005 New scale = 1.0237500000000008 ============================== Iteration 4 Current scale = 1.0237500000000008 Pressure = 15093.102682 Step reduced to 0.0025 New scale = 1.0262500000000008 ============================== Iteration 5 Current scale = 1.0262500000000008 Pressure = 4745.611130 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/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 = 9758.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9745.4018376112253 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: 1.0262500000000008 ============================== Iteration 1 Current scale = 1.0262500000000008 Pressure = 75360.959690 New scale = 1.0362500000000008 ============================== Iteration 2 Current scale = 1.0362500000000008 Pressure = 62018.218400 New scale = 1.0462500000000008 ============================== Iteration 3 Current scale = 1.0462500000000008 Pressure = 49518.756100 New scale = 1.0562500000000008 ============================== Iteration 4 Current scale = 1.0562500000000008 Pressure = 42844.737500 New scale = 1.0662500000000008 ============================== Iteration 5 Current scale = 1.0662500000000008 Pressure = 17560.223200 New scale = 1.0762500000000008 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/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 = 14286.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14276.959023276982 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: 1.0262500000000008 ============================== Iteration 1 Current scale = 1.0262500000000008 Pressure = 70077.267451 New scale = 1.0362500000000008 ============================== Iteration 2 Current scale = 1.0362500000000008 Pressure = 44353.051300 New scale = 1.0462500000000008 ============================== Iteration 3 Current scale = 1.0462500000000008 Pressure = 39473.290600 New scale = 1.0562500000000008 ============================== Iteration 4 Current scale = 1.0562500000000008 Pressure = 24364.505740 New scale = 1.0662500000000008 ============================== Iteration 5 Current scale = 1.0662500000000008 Pressure = 20320.205700 New scale = 1.0762500000000008 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14393.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14388.732425694117 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === 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 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0262500000000008 ============================== Iteration 1 Current scale = 1.0262500000000008 Pressure = 12144.860070 New scale = 1.0362500000000008 ============================== Iteration 2 Current scale = 1.0362500000000008 Pressure = 9460.991490 New scale = 1.0462500000000008 ============================== Iteration 3 Current scale = 1.0462500000000008 Pressure = -62341.363600 Step reduced to 0.005 New scale = 1.041250000000001 ============================== Iteration 4 Current scale = 1.041250000000001 Pressure = -15239.434780 New scale = 1.036250000000001 ============================== Iteration 5 Current scale = 1.036250000000001 Pressure = 15785.860990 Step reduced to 0.0025 New scale = 1.038750000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.038750000000001 ============================== Iteration 1 Current scale = 1.038750000000001 Pressure = -26319.792900 Step reduced to 0.005 New scale = 1.033750000000001 ============================== Iteration 2 Current scale = 1.033750000000001 Pressure = -374.433410 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.033750000000001 ============================== Iteration 1 Current scale = 1.033750000000001 Pressure = 40027.095100 New scale = 1.043750000000001 ============================== Iteration 2 Current scale = 1.043750000000001 Pressure = 5994.876270 New scale = 1.053750000000001 ============================== Iteration 3 Current scale = 1.053750000000001 Pressure = -11537.277029 Step reduced to 0.005 New scale = 1.0487500000000012 ============================== Iteration 4 Current scale = 1.0487500000000012 Pressure = -16509.847650 New scale = 1.0437500000000013 ============================== Iteration 5 Current scale = 1.0437500000000013 Pressure = 16461.364900 Step reduced to 0.0025 New scale = 1.0462500000000012 Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0762500000000008 ============================== Iteration 1 Current scale = 1.0762500000000008 Pressure = 12469.036800 New scale = 1.0862500000000008 ============================== Iteration 2 Current scale = 1.0862500000000008 Pressure = 7807.376600 New scale = 1.0962500000000008 ============================== Iteration 3 Current scale = 1.0962500000000008 Pressure = 7422.327700 New scale = 1.1062500000000008 ============================== Iteration 4 Current scale = 1.1062500000000008 Pressure = 1371.572310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.1062500000000008 ============================== Iteration 1 Current scale = 1.1062500000000008 Pressure = -11539.962421 Step reduced to 0.005 New scale = 1.101250000000001 ============================== Iteration 2 Current scale = 1.101250000000001 Pressure = 1101.066570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.101250000000001 ============================== Iteration 1 Current scale = 1.101250000000001 Pressure = 816.395750 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/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 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2702.98 K Uncertainty = 437.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2703.0017562467356 442.21059658048142 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 2 2 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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: 1.0087500000000007 ============================== Iteration 1 Current scale = 1.0087500000000007 Pressure = 19877.588300 New scale = 1.0187500000000007 ============================== Iteration 2 Current scale = 1.0187500000000007 Pressure = -31696.164200 Step reduced to 0.005 New scale = 1.0137500000000008 ============================== Iteration 3 Current scale = 1.0137500000000008 Pressure = -4073.481857 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 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 2400 | 1 | 0 | 1 2800 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2744.45 K Uncertainty = 246.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2746.4196035070158 246.49823103313906 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 2 2 4 3200 0 4 4 3600 0 1 1 === Find next job to run === 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 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0137500000000008 ============================== Iteration 1 Current scale = 1.0137500000000008 Pressure = -3866.841120 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0137500000000008 ============================== Iteration 1 Current scale = 1.0137500000000008 Pressure = -2280.659407 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0137500000000008 ============================== Iteration 1 Current scale = 1.0137500000000008 Pressure = 2851.311720 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 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 2400 | 4 | 0 | 4 2800 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2798.80 K Uncertainty = 114.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2799.4360246388346 115.71053019950891 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 2 2 4 3200 0 4 4 3600 0 1 1 current fit 1 2799.4360246388346 115.71053019950891 possibilities: current fit 0 2799.4360246388346 115.71053019950891 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 -8.053237 0.129330 1003.530393 10.764182 -1487.424205 0.00000034 up 4.520e-10 P-1 (2) 1500/1 -7.982406 0.192582 1494.329385 10.827894 2423.544843 0.00000008 up 2.380e-08 P1 (1) 2000/1 -7.911169 0.258707 2007.415340 10.917276 1400.605859 -0.00000013 down 4.280e-08 P-1 (2) 2400/1 -7.854071 0.313030 2428.935860 10.951374 6962.702040 -0.00000177 down 3.420e-08 P1 (1) 2400/2 -7.818455 0.306813 2380.690245 10.979885 7123.547250 -0.00000026 down 6.910e-09 P1 (1) 2400/3 -7.792347 0.308852 2396.512725 11.029348 4683.329092 -0.00000020 down 6.140e-08 P1 (1) 2400/4 -7.845764 0.306402 2377.502730 10.955219 7263.421811 -0.00000485 down 6.370e-08 P1 (1) 2800/1 -7.730375 0.357393 2773.166035 10.972631 22736.536350 -0.00000515 down 7.420e-08 P1 (1) 2800/2 -7.457971 0.361975 2808.719000 12.107363 12041.079805 -0.00001072 down 3.200e-06 P1 (1) 2800/3 -7.547914 0.361944 2808.482895 11.549659 3615.131841 -0.00001219 down 1.120e-06 P1 (1) 2800/4 -7.476486 0.358744 2783.646185 11.987856 5488.211384 -0.00001011 down 4.760e-06 P1 (1) 3200/1 -7.065119 0.403070 3127.589670 14.226323 6322.422677 0.00000620 up 4.090e-05 P1 (1) 3200/2 -7.058149 0.414312 3214.821945 14.998016 7838.428124 -0.00000268 down 4.730e-05 P1 (1) 3200/3 -7.061750 0.411295 3191.413425 14.864607 9328.479356 -0.00000412 down 3.490e-05 P1 (1) 3200/4 -7.090585 0.413971 3212.182735 14.779969 4044.267826 -0.00001066 down 4.560e-05 P1 (1) 3600/1 -6.891910 0.462389 3587.872045 14.530444 23950.950845 0.00000819 up 1.000e-04 P1 (1) 500/1 -8.121671 0.065608 509.084207 10.672725 2056.025478 -0.00000033 down 3.410e-09 P-1 (2) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 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 2400 | 4 | 0 | 4 2800 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2799.02 K Uncertainty = 114.39 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/cost_table.out Collected 77 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 77 Total wall time = 23:01:02 Total seconds = 82862 Total GPU hours = 23.02 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2799.0212764472253 STD_LMP = 114.38905251025312 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.76445035 PBE_energy_eV_per_atom = -7.75299021 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.20107103 PBE_energy_eV_per_atom = -7.19126149 DH_LMP_raw_PBE = 0.56337932 eV/atom DH_LMP_PBE = 0.41136025 eV/atom DH_PBE = 0.40970965 eV/atom Cp_solid_PBE = 1.90023829e-04 eV/atom/K Cp_liquid_PBE = 7.10507440e-04 eV/atom/K Cp_avg_PBE = 2.85035744e-04 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.56172872 eV/atom MT_PBE = 2787.79008865 K