======================================================================================================= 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: -0.29168675000000022 -12.462768120000000 7.6251009600000001 -5.0568898200000003 -6.3725199000000003 -10.608943180000001 13.524392440000000 -3.1156920299999999 -4.5750606099999995 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.613 13.369 14.613 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -1.3658966657960621E-003 -2.8293330379975039E-002 6.3331889803422900E-002 -5.8360547514890483E-002 -3.5654285401251956E-002 -1.4590140902315066E-002 3.5706755416704115E-002 -5.9357100109178815E-002 -2.1424040239273325E-002 In SUPER-cell, number of atoms: 68 136 total: 204 POSCAR_STRCT atoms = 204 Accepted radius = 14 with 204 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps ['Sr', 'O'] elements: ['Sr', 'O'] counts: [68, 136] solid atom IDs: 1:204 liquid atom IDs: 205:408 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 = 43235.511500 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 25119.144400 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 8711.524190 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = -3049.994460 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 24406.908090 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 12370.381200 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 558.731211 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 27138.929200 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 15695.292900 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 6691.652110 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 1372.670691 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 15278.308300 New scale = 1.09 ============================== Iteration 2 Current scale = 1.09 Pressure = 6201.829637 New scale = 1.1 ============================== Iteration 3 Current scale = 1.1 Pressure = 2912.869670 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/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 = 7615.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7579.2129152405078 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 16752.444300 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 6434.217440 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = -1845.668450 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/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 = 7622.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7603.4842582368374 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: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 10713.615070 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 363.372515 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/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 = 7388.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7386.2864241656926 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: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 4008.900360 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 277.053915 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = -4238.257240 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: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = -1590.078200 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = -3566.493724 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 1432.510946 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1308.62 K Uncertainty = 261.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1308.2035153965405 260.92432995657617 500 1 0 1 1000 1 0 1 1125 4 0 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 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: 1 MD duplicate(s) at 1375.0000000000000 K 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: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -5281.354510 Step reduced to 0.005 New scale = 1.0750000000000002 ============================== Iteration 2 Current scale = 1.0750000000000002 Pressure = -3198.052628 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 1 Adaptive temp step = 100 1375 Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1375 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1258.81 K Uncertainty = 7051.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1258.8133479999999 7045.9561990648299 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 1 3 4 1375 1 0 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 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 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 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: 1.0750000000000002 ============================== Iteration 1 Current scale = 1.0750000000000002 Pressure = -305.753840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0750000000000002 ============================== Iteration 1 Current scale = 1.0750000000000002 Pressure = 2906.521980 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 1235.5388982304637 STD_LMP = 63.492264454513155 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 1235.5388982304637 STD_LMP = 63.492264454513155 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end === Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0750000000000002 ============================== Iteration 1 Current scale = 1.0750000000000002 Pressure = 311.507250 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -44.621598 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 2220.175560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -1295.006620 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/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 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1375 | 1 | 3 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1235.84 K Uncertainty = 63.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1236.0532479214553 63.495154255560834 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 1 3 4 1375 1 3 4 1500 0 4 4 2000 0 1 1 current fit 1 1236.0532479214553 63.495154255560834 possibilities: current fit 1 1235.8000933526796 63.513618500560575 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 -5.578274 0.129828 1006.860215 17.090000 -3411.178156 -0.00000182 down 5.920e-07 P1 (1) 1125/1 -5.546247 0.146004 1132.312195 17.525969 -4443.127597 -0.00000270 down 1.230e-06 P1 (1) 1125/2 -5.519139 0.145674 1129.748790 17.986268 -2305.316625 0.00000158 up 2.030e-06 P1 (1) 1125/3 -5.536608 0.144817 1123.106465 17.703950 -4190.941061 -0.00000160 down 2.600e-08 P1 (1) 1125/4 -5.539056 0.144547 1121.014710 17.477252 -222.629170 0.00000108 up 1.240e-06 P1 (1) 1250/1 -5.492726 0.162001 1256.371460 18.335597 -4830.417597 -0.00000011 down 4.200e-06 P1 (1) 1250/2 -5.483182 0.161973 1256.157570 18.388783 310.043237 0.00000161 up 6.840e-06 P1 (1) 1250/3 -5.507235 0.160528 1244.949370 18.123865 -1480.236191 -0.00000137 down 8.960e-06 P1 (1) 1250/4 -5.500187 0.160557 1245.172250 18.120504 1519.439452 0.00000097 up 2.740e-06 P1 (1) 1375/1 -5.460043 0.176898 1371.905005 18.679348 -1478.951604 0.00000111 up 2.080e-06 P1 (1) 1375/2 -5.468469 0.176592 1369.534505 18.564113 -1583.558846 0.00000100 up 4.550e-06 P1 (1) 1375/3 -5.447711 0.178226 1382.202410 18.997375 1130.193031 0.00000394 up 1.990e-05 P1 (1) 1375/4 -5.451190 0.179290 1390.454240 18.941476 4626.162739 0.00000296 up 7.370e-06 1500/1 -5.421097 0.193839 1503.291440 19.270617 3538.553717 0.00000352 up 2.090e-05 P1 (1) 1500/2 -5.423086 0.192006 1489.073185 19.168874 1255.210771 0.00000498 up 1.310e-05 P1 (1) 1500/3 -5.434450 0.190891 1480.426000 18.790628 4700.120421 0.00000514 up 1.800e-05 P1 (1) 1500/4 -5.419387 0.193130 1497.789870 19.266562 2067.349643 0.00000432 up 1.450e-05 P1 (1) 2000/1 -5.311264 0.256317 1987.825320 20.436469 3807.516120 0.00000501 up 7.230e-05 P1 (1) 500/1 -5.677776 0.064071 496.891125 15.716648 -139.736531 -0.00000030 down 2.910e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/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 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1375 | 1 | 3 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1235.54 K Uncertainty = 63.49 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/95ec8394-4d89-47cf-ac80-ca2de120175b/SrO2/Dir_lammps/cost_table.out Collected 52 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 52 Total wall time = 2:23:46 Total seconds = 8626 Total GPU hours = 2.40 ====================================