======================================================================================================= 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: -8.0465429600000000 0.0000000000000000 -9.2913454299999998 -8.0465429600000000 0.0000000000000000 9.2913454100000017 -1.0000000001397780E-006 11.379528449999999 9.9999999392252903E-009 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.291 12.291 11.380 90.000 90.000 98.213 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: -6.2138486297457718E-002 -6.2138486431213329E-002 0.0000000000000000 -5.4132604336691242E-009 -5.5078399697524459E-009 8.7877103554321712E-002 -5.3813519721668035E-002 5.3813519721668035E-002 0.0000000000000000 In SUPER-cell, number of atoms: 48 total: 48 POSCAR_STRCT atoms = 48 Too few atoms: 48 < 50. Increasing radius from 11 to 12 Generating solid with radius = 12 *** Generate a supercell from the current unitcell *** The supercell is: 1.3410901600000000 3.7931761499999999 11.614181780000001 -12.069814440000000 0.0000000000000000 2.3228363400000003 1.0000000001397780E-006 -11.379528449999999 4.6456727000000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.291 12.291 12.291 85.904 85.904 85.904 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 1.4339650606861994E-002 -8.1258020640573803E-002 4.7798835356206654E-003 3.0418998578837113E-002 3.3798814502482995E-003 -7.7737437361376019E-002 7.4511027306924965E-002 8.2790030341027745E-003 2.4837009102308325E-002 In SUPER-cell, number of atoms: 52 total: 52 POSCAR_STRCT atoms = 52 Accepted radius = 12 with 52 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps ['Sn'] elements: ['Sn'] counts: [52] solid atom IDs: 1:52 liquid atom IDs: 53:104 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 = -10731.585360 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = -7919.105620 New scale = 0.99 ============================== Iteration 3 Current scale = 0.99 Pressure = -4362.157790 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 4972.105841 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 6417.925007 New scale = 1.0 ============================== Iteration 2 Current scale = 1.0 Pressure = 1222.035816 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 10237.111020 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 5381.019480 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = -734.333446 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/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 = 2286.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2288.1693125298502 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: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 3768.165940 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/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 = 2091.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 252.43026114099999 2086.4822736120059 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: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -4436.144728 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 0 | 1 | 1 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 251.55 K Uncertainty = 1288.84 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 251.55363769000002 1285.7627803768894 250 1 0 1 375 0 1 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 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: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 2306.837381 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1200 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 2676.961185 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1300 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 1406.202914 Converged! Now running full trajectory... Completed! ============================== 375, 375, 4 Adaptive temp step = 100 375 Start running job (temp, id) 375 1100 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -3232.106945 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1200 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -2759.200740 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1300 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -989.957641 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/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 | 4 | 0 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 311.39 K Uncertainty = 34.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 311.36481909718765 34.527310808927176 250 4 0 4 375 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 311.36481909718765 34.527310808927176 possibilities: current fit 0 311.36481909718765 34.527310808927176 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 312.50000000000000 K next job: 8 MD duplicate(s) at 250.00000000000000 K 250, 250, 4 Adaptive temp step = 100 250 375, 375, 4 Adaptive temp step = 100 375 312, 312, 4 Adaptive temp step = 100 312 Start running job (temp, id) 312 1000 ... Using closest available scale or default: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -3655.079800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 312 1100 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -3993.454246 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 312 1200 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -3669.801310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 312 1300 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -2920.307658 Converged! Now running full trajectory... Completed! ============================== 250, 250, 8 Adaptive temp step = 100 250 Start running job (temp, id) 250 1400 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 691.644886 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1500 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 247.192397 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1600 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -387.860600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 250 1700 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -1513.972169 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 8 | 0 | 8 312 | 1 | 3 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 302.42 K Uncertainty = 13.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 302.51055670411660 12.968061734428478 250 8 0 8 312 1 3 4 375 0 4 4 500 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 302.51055670411660 12.968061734428478 possibilities: current fit 0 302.51055670411660 12.968061734428478 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 -3.791382 0.130432 1018.862222 31.861585 3959.194401 -0.00000812 down 8.250e-05 P1 (1) 1500/1 -3.704914 0.192013 1499.901055 35.050207 489.707412 -0.00000300 down 1.370e-04 P1 (1) 2000/1 -3.656705 0.259559 2027.534980 37.398875 1881.926364 -0.00000507 down 2.220e-04 P1 (1) 250/1 -3.892609 0.031758 248.073399 35.280389 -1940.410629 0.00000017 up 2.230e-06 P1 (1) 250/2 -3.891512 0.032181 251.380339 35.382534 -1850.718154 -0.00000028 down 6.890e-07 P1 (1) 250/3 -3.890044 0.032005 250.007931 35.135507 -2505.594675 -0.00000052 down 5.480e-07 P1 (1) 250/4 -3.888139 0.031706 247.672318 34.821680 -531.476376 -0.00000033 down 1.810e-06 P1 (1) 250/5 -3.891248 0.032238 251.824797 34.719856 1070.515781 0.00000006 up 1.260e-06 P1 (1) 250/6 -3.887435 0.032129 250.977796 34.902745 -449.302684 -0.00000040 down 1.510e-06 P1 (1) 250/7 -3.888685 0.031937 249.472332 34.584353 923.550414 -0.00000067 down 4.280e-08 P1 (1) 250/8 -3.889668 0.032369 252.846109 34.376535 2565.040418 0.00000018 up 1.990e-06 P1 (1) 312/1 -3.865287 0.039566 309.068721 33.509008 -503.214156 0.00000085 up 5.030e-06 P1 (1) 312/2 -3.870393 0.039944 312.023951 34.062985 -861.927130 0.00000050 up 4.010e-06 P1 (1) 312/3 -3.865222 0.039754 310.539955 33.563716 -287.052299 0.00000111 up 6.820e-06 P1 (1) 312/4 -3.870598 0.040285 314.681853 34.118546 1238.273835 0.00000025 up 1.930e-06 P1 (1) 375/1 -3.855341 0.048698 380.401296 31.254633 -7172.778960 -0.00000015 down 3.000e-05 P1 (1) 375/2 -3.846144 0.047095 367.877593 32.570322 -1308.341324 0.00000219 up 1.410e-05 P1 (1) 375/3 -3.849942 0.047019 367.288385 32.531746 -1551.951932 0.00000096 up 1.290e-05 P1 (1) 375/4 -3.849456 0.047697 372.582366 33.284240 -4004.301476 0.00000125 up 1.370e-05 P1 (1) 500/1 -3.860975 0.064439 503.358204 29.738746 6343.290590 -0.00000679 down 2.140e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 8 | 0 | 8 312 | 1 | 3 | 4 375 | 0 | 4 | 4 500 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 302.50 K Uncertainty = 12.94 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/cost_table.out Collected 45 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 20 Total log files (incl. subruns) = 45 Total wall time = 1:54:05 Total seconds = 6845 Total GPU hours = 1.90 ==================================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 302.5037679651251 STD_LMP = 12.94374215514348 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.88872087 PBE_energy_eV_per_atom = -3.70974033 N_solid_PBE = 9 SEM_lammps_solid_PBE = 8.41485455e-04 eV/atom SEM_PBE_solid = 1.14462294e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.86754199 PBE_energy_eV_per_atom = -3.68716737 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 2.97813972e-03 eV/atom SEM_PBE_liquid = 3.64621279e-03 eV/atom DH_LMP_raw_PBE = 0.02117888 eV/atom DH_LMP_PBE = 0.00456763 eV/atom DH_PBE = 0.00596172 eV/atom STD_DH_LMP_PBE = 3.09473973e-03 eV/atom STD_DH_PBE = 3.82165270e-03 eV/atom COV_DH_PBE_LMP = 1.15182130e-05 (eV/atom)^2 Cp_solid_PBE = 3.01413810e-04 eV/atom/K Cp_liquid_PBE = 3.01413810e-04 eV/atom/K Cp_avg_PBE = 3.01413810e-04 eV/atom/K DeltaT_PBE = 55.11 K DH_raw_PBE = 0.02257297 eV/atom MT_PBE = 394.83129231 K STD_PBE = 63.47357369 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 302.5037679651251 STD_LMP = 12.94374215514348 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.88872087 R2SCAN_energy_eV_per_atom = -24.55345067 N_solid_R2SCAN = 9 SEM_lammps_solid_R2SCAN = 8.41485455e-04 eV/atom SEM_R2SCAN_solid = 2.83416948e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.86754199 R2SCAN_energy_eV_per_atom = -24.50914805 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 2.97813972e-03 eV/atom SEM_R2SCAN_liquid = 7.86260381e-03 eV/atom DH_LMP_raw_R2SCAN = 0.02117888 eV/atom DH_LMP_R2SCAN = 0.00456763 eV/atom DH_R2SCAN = 0.02769137 eV/atom STD_DH_LMP_R2SCAN = 3.09473973e-03 eV/atom STD_DH_R2SCAN = 8.35781403e-03 eV/atom COV_DH_R2SCAN_LMP = 2.47460730e-05 (eV/atom)^2 Cp_solid_R2SCAN = 3.01413810e-04 eV/atom/K Cp_liquid_R2SCAN = 3.01413810e-04 eV/atom/K Cp_avg_R2SCAN = 3.01413810e-04 eV/atom/K DeltaT_R2SCAN = 55.11 K DH_raw_R2SCAN = 0.04430262 eV/atom MT_R2SCAN = 1833.93752388 K STD_R2SCAN = 735.15819112 K === DFT corrections end ===