======================================================================================================= 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: -4.4447639999999993 6.2858479999999997 -7.6985560000000000 -8.8895280000000003 -6.2858479999999997 0.0000000000000000 -4.4447639999999993 6.2858479999999997 7.6985560000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.887 10.887 10.887 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: -3.7497303943846434E-002 -7.4994607887692868E-002 -3.7497303943846434E-002 5.3029174955126712E-002 -5.3029174955126705E-002 5.3029174955126712E-002 -6.4947244652113975E-002 0.0000000000000000 6.4947244652113975E-002 In SUPER-cell, number of atoms: 64 total: 64 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps ['Si'] elements: ['Si'] counts: [64] 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 = -6006.917410 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 1320.982061 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -1203.042243 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -3195.343687 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -822.613240 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7590.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7619.8389005029867 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -6763.430270 Step reduced to 0.005 New scale = 0.99 ============================== Iteration 2 Current scale = 0.99 Pressure = 1462.533980 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7611.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7624.4969302542431 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -3260.960183 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1154.40 K Uncertainty = 7387.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7389.3310206609694 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -5698.337922 Step reduced to 0.005 New scale = 0.99 ============================== Iteration 2 Current scale = 0.99 Pressure = 2695.289169 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 188.312315 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 2388.477190 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 692.784022 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 1992.992632 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 4281.192380 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 2 | 2 | 4 1250 | 1 | 3 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1143.43 K Uncertainty = 3084.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1143.4343399999998 3078.2407913205489 500 1 0 1 1000 1 0 1 1125 2 2 4 1250 1 3 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 1 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -7346.819660 Step reduced to 0.005 New scale = 0.99 ============================== Iteration 2 Current scale = 0.99 Pressure = 3002.031020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 2405.533710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -829.056968 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -3833.816098 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 2 | 2 | 4 1250 | 1 | 3 | 4 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1211.34 K Uncertainty = 224.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1210.9792629972092 223.84370897977422 500 1 0 1 1000 4 0 4 1125 2 2 4 1250 1 3 4 1375 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -5807.615765 Step reduced to 0.005 New scale = 0.99 ============================== Iteration 2 Current scale = 0.99 Pressure = 422.890450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 5518.096850 New scale = 1.0 ============================== Iteration 2 Current scale = 1.0 Pressure = -8602.793070 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 3 Current scale = 0.995 Pressure = -1636.731701 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -5550.899030 Step reduced to 0.005 New scale = 0.99 ============================== Iteration 2 Current scale = 0.99 Pressure = 4663.151828 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 2 | 2 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1144.56 K Uncertainty = 59.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1144.8011777354900 58.898119960978768 500 1 0 1 1000 4 0 4 1125 2 2 4 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1144.8011777354900 58.898119960978768 possibilities: current fit 1 1144.9506213604425 59.058533450736562 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 -5.152084 0.126562 986.832496 20.611904 -5272.906642 -0.00000542 down 1.350e-06 P1 (1) 1000/2 -5.160158 0.127060 990.715802 20.621164 -3893.830955 -0.00000441 down 1.660e-06 P1 (1) 1000/3 -5.279675 0.128297 1000.364212 20.923751 -13190.162745 -0.00001480 down 1.200e-07 P1 (1) 1000/4 -5.223049 0.134891 1051.776060 20.816578 -8054.959380 -0.00001872 down 7.790e-07 P1 (1) 1125/1 -5.263836 0.145109 1131.453118 20.875631 -9909.912765 -0.00002204 down 5.590e-08 P1 (1) 1125/2 -5.239332 0.150954 1177.025935 20.897513 -9999.211550 -0.00002332 down 1.250e-06 P1 (1) 1125/3 -5.126778 0.145199 1132.156045 20.289369 4038.086926 -0.00001053 down 4.310e-06 P1 (1) 1125/4 -5.106971 0.143748 1120.842965 20.482737 -3499.137278 -0.00000879 down 8.570e-06 P1 (1) 1250/1 -5.024838 0.164056 1279.183350 19.626458 2723.860120 -0.00000277 down 2.930e-05 P1 (1) 1250/2 -5.089302 0.162527 1267.261310 20.088400 4612.962717 -0.00000986 down 1.630e-05 P1 (1) 1250/3 -5.138120 0.170643 1330.546835 20.307107 8384.371230 -0.00001466 down 9.140e-07 P1 (1) 1250/4 -5.020060 0.160245 1249.473885 20.057461 -4457.324387 0.00000085 up 4.050e-05 P1 (1) 1375/1 -4.977061 0.172866 1347.877800 19.611848 1420.029209 0.00000118 up 2.620e-05 P1 (1) 1375/2 -4.989864 0.177360 1382.919430 19.840073 -947.362942 0.00000412 up 3.430e-05 P1 (1) 1375/3 -5.027102 0.175074 1365.097500 19.978028 -1507.609520 0.00000163 up 3.770e-05 P1 (1) 1375/4 -4.926217 0.176183 1373.746600 19.639243 -3883.477985 0.00000790 up 5.620e-05 P1 (1) 1500/1 -4.821703 0.193763 1510.817395 18.686891 -2270.164118 0.00001287 up 2.060e-04 P1 (1) 2000/1 -4.766031 0.256025 1996.293420 19.190181 260.983367 -0.00000534 down 3.560e-04 P1 (1) 500/1 -5.278011 0.064829 505.484375 20.368153 4440.329375 -0.00000037 down 1.870e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 2 | 2 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1144.75 K Uncertainty = 59.04 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/cost_table.out Collected 46 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 46 Total wall time = 6:53:31 Total seconds = 24811 Total GPU hours = 6.89 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1144.7493461114275 STD_LMP = 59.03937645562677 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.22549636 PBE_energy_eV_per_atom = -5.20399562 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.08097644 PBE_energy_eV_per_atom = -5.04346666 DH_LMP_raw_PBE = 0.14451992 eV/atom DH_LMP_PBE = 0.12925122 eV/atom DH_PBE = 0.14526025 eV/atom Cp_solid_PBE = 7.91710674e-05 eV/atom/K Cp_liquid_PBE = 3.98477143e-04 eV/atom/K Cp_avg_PBE = 1.18756601e-04 eV/atom/K DeltaT_PBE = 128.57 K DH_raw_PBE = 0.16052895 eV/atom MT_PBE = 1286.53776785 K