======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -22.357270100000001 -11.606924579999999 9.5015505699999991 0.0000000000000000 11.606924579999999 9.5015505699999991 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 22.357 15.000 15.000 101.392 90.000 90.000 In UNIT-cell, number of atoms: 12 48 total: 60 Inverse Matrix is: 0.0000000000000000 -4.3077733171589201E-002 4.3077733171589201E-002 0.0000000000000000 5.2622989933736687E-002 5.2622989933736687E-002 -4.4728179940000813E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 72 288 total: 360 POSCAR_STRCT atoms = 360 Accepted radius = 14 with 360 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps ['Ti', 'F'] elements: ['Ti', 'F'] counts: [72, 288] solid atom IDs: 1:360 liquid atom IDs: 361:720 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 = 32581.338100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 20824.170720 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 14946.023100 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 9075.844020 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 3495.156570 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 12858.887500 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = 6194.398810 New scale = 1.06 ============================== Iteration 3 Current scale = 1.06 Pressure = 6297.194460 New scale = 1.07 ============================== Iteration 4 Current scale = 1.07 Pressure = 3488.334450 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 10597.934500 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 6989.615100 New scale = 1.09 ============================== Iteration 3 Current scale = 1.09 Pressure = 6415.495970 New scale = 1.1 ============================== Iteration 4 Current scale = 1.1 Pressure = 455.055990 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 5981.333300 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 4864.047000 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 0 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 0.00 K Uncertainty = 2294.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2288.2778000956241 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 250.0 K 250, 250, 1 Adaptive temp step = 100 250 Start running job (temp, id) 250 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -4118.991120 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 252.43 K Uncertainty = 2085.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 252.43026114099999 2088.2627728990888 250 1 0 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 375.00000000000000 K 375, 375, 1 Adaptive temp step = 100 375 Start running job (temp, id) 375 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 790.421080 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 1 | 0 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 377.56 K Uncertainty = 1738.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 377.55775199999999 1739.1411874861476 250 1 0 1 375 1 0 1 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 375, 375, 4 Adaptive temp step = 100 375 Start running job (temp, id) 375 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1617.913850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 545.447610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 97.115622 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 415.27275847564374 STD_LMP = 21.97192183472218 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.34978502 PBE_energy_eV_per_atom = -6.31124999 N_solid_PBE = 8 SEM_lammps_solid_PBE = 5.29375508e-04 eV/atom SEM_PBE_solid = 5.31578006e-04 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.34299757 PBE_energy_eV_per_atom = -6.30411588 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 3.58646051e-04 eV/atom SEM_PBE_liquid = 6.10954676e-04 eV/atom DH_LMP_raw_PBE = 0.00678745 eV/atom DH_LMP_PBE = -0.00054127 eV/atom DH_PBE = -0.00019462 eV/atom STD_DH_LMP_PBE = 6.39425851e-04 eV/atom STD_DH_PBE = 8.09839980e-04 eV/atom COV_DH_PBE_LMP = 4.73571259e-07 (eV/atom)^2 Cp_solid_PBE = 1.70847734e-04 eV/atom/K Cp_liquid_PBE = 2.07408901e-04 eV/atom/K Cp_avg_PBE = 1.89128318e-04 eV/atom/K DeltaT_PBE = 38.75 K DH_raw_PBE = 0.00713410 eV/atom MT_PBE = 149.31444617 K STD_PBE = 465.57466476 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 415.27275847564374 STD_LMP = 21.97192183472218 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.34978502 R2SCAN_energy_eV_per_atom = -8.58132524 N_solid_R2SCAN = 8 SEM_lammps_solid_R2SCAN = 5.29375508e-04 eV/atom SEM_R2SCAN_solid = 1.12301030e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.34299757 R2SCAN_energy_eV_per_atom = -8.57176476 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 3.58646051e-04 eV/atom SEM_R2SCAN_liquid = 1.74633955e-03 eV/atom DH_LMP_raw_R2SCAN = 0.00678745 eV/atom DH_LMP_R2SCAN = -0.00054127 eV/atom DH_R2SCAN = 0.00223175 eV/atom STD_DH_LMP_R2SCAN = 6.39425851e-04 eV/atom STD_DH_R2SCAN = 2.07625961e-03 eV/atom COV_DH_R2SCAN_LMP = 7.52151522e-07 (eV/atom)^2 Cp_solid_R2SCAN = 1.70847734e-04 eV/atom/K Cp_liquid_R2SCAN = 2.07408901e-04 eV/atom/K Cp_avg_R2SCAN = 1.89128318e-04 eV/atom/K DeltaT_R2SCAN = 38.75 K DH_raw_R2SCAN = 0.00956048 eV/atom MT_R2SCAN = -1712.22985743 K STD_R2SCAN = 3207.47369216 K === DFT corrections end === Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 5831.111320 New scale = 1.05 ============================== Iteration 2 Current scale = 1.05 Pressure = -446.714691 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -3542.052630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = -1251.908280 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 3 | 1 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 395.25 K Uncertainty = 55.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 395.09679814899511 55.746154071122433 250 1 0 1 375 3 1 4 500 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K 250, 250, 4 Adaptive temp step = 100 250 Start running job (temp, id) 250 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -4374.313984 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -4206.065480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -2718.350300 Converged! Now running full trajectory... Completed! ============================== 375, 375, 4 Adaptive temp step = 100 375 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 3 | 1 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 399.44 K Uncertainty = 38.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 399.81781434414700 38.664280365589896 250 4 0 4 375 3 1 4 500 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 399.81781434414700 38.664280365589896 possibilities: current fit 0 399.81781434414700 38.664280365589896 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 250.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 4 MD duplicate(s) at 437.50000000000000 K next job: 8 MD duplicate(s) at 375.00000000000000 K 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 437, 437, 4 Adaptive temp step = 100 437 Start running job (temp, id) 437 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1200.851813 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1029.857030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -420.241964 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 437 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 1979.977111 Converged! Now running full trajectory... Completed! ============================== 375, 375, 8 Adaptive temp step = 100 375 Start running job (temp, id) 375 1400 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -432.604720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1500 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -1497.609245 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1600 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -733.205823 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1700 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = 409.304446 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 7 | 1 | 8 437 | 1 | 3 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 415.07 K Uncertainty = 21.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 415.18214091364780 21.809222920150710 250 4 0 4 375 7 1 8 437 1 3 4 500 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 415.18214091364780 21.809222920150710 possibilities: current fit 1 415.14328064793131 21.851451979589996 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 -6.249435 0.128489 995.416994 19.584336 12907.071850 0.00000036 up 8.700e-05 P1 (1) 1500/1 -6.196749 0.193538 1499.358445 20.993734 14367.521235 -0.00000122 down 1.560e-04 P1 (1) 2000/1 -6.145398 0.259601 2011.152450 21.334427 17656.271250 -0.00000122 down 2.100e-04 P1 (1) 250/1 -6.367684 0.032152 249.082109 17.000723 2279.608666 -0.00000024 down 2.780e-06 P1 (1) 250/2 -6.366563 0.032379 250.841053 16.786171 1068.902325 0.00000004 up 3.460e-07 P1 (1) 250/3 -6.366520 0.032347 250.594563 17.004056 1499.377914 -0.00000011 down 2.890e-06 P1 (1) 250/4 -6.368324 0.032009 247.978493 16.841610 571.297125 -0.00000019 down 1.900e-06 P1 (1) 375/1 -6.351496 0.048564 376.227194 17.638587 2006.734635 -0.00000082 down 1.670e-06 P1 (1) 375/2 -6.351873 0.048171 373.181927 17.557798 3597.611912 -0.00000091 down 2.270e-06 P1 (1) 375/3 -6.351577 0.048192 373.345050 17.523736 2620.223395 -0.00000022 down 1.030e-05 P1 (1) 375/4 -6.350494 0.048451 375.354824 17.351197 4129.469958 -0.00000038 down 2.160e-06 P1 (1) 375/5 -6.349638 0.048813 378.158274 17.558039 3306.915118 -0.00000039 down 4.370e-07 P1 (1) 375/6 -6.351193 0.048745 377.635356 17.197036 3869.188575 -0.00000046 down 9.210e-07 P1 (1) 375/7 -6.349020 0.048246 373.767197 17.500070 3244.461486 -0.00000009 down 2.910e-06 P1 (1) 375/8 -6.350319 0.048408 375.024856 17.391024 3605.483604 -0.00000017 down 1.560e-06 P1 (1) 437/1 -6.340580 0.055931 433.301508 17.798008 3035.565191 -0.00000040 down 1.470e-07 P1 (1) 437/2 -6.337409 0.056375 436.740683 17.702614 5103.443344 0.00000050 up 1.030e-05 P1 (1) 437/3 -6.338678 0.056375 436.742592 17.666298 4369.741552 0.00000003 up 4.730e-06 P1 (1) 437/4 -6.340342 0.056142 434.938324 17.990015 3780.002205 -0.00000040 down 5.920e-06 P1 (1) 500/1 -6.328664 0.064426 499.113304 18.037348 4888.711605 -0.00000015 down 1.380e-05 P1 (1) 500/2 -6.330801 0.064447 499.274690 18.299067 3300.520406 -0.00000072 down 9.940e-06 P1 (1) 500/3 -6.329403 0.064648 500.835595 18.360649 4533.727505 0.00000014 up 8.860e-06 P1 (1) 500/4 -6.329384 0.064237 497.650855 18.178788 5862.744775 0.00000041 up 1.460e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 4 | 0 | 4 375 | 7 | 1 | 8 437 | 1 | 3 | 4 500 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 415.27 K Uncertainty = 21.97 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/bb52fa56-d79a-4536-bc33-9963d45f6c60/Ti12F48/Dir_lammps/cost_table.out Collected 58 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 58 Total wall time = 4:13:44 Total seconds = 15224 Total GPU hours = 4.23 ====================================