======================================================================================================= 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: -6.2290820000000000 -12.787986000000000 7.5743080000000003 6.2290820000000000 -8.7186029999999999 -7.5743080000000003 12.458164000000000 1.5497399999999999 7.5743080000000003 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 16.115 13.122 14.662 87.998 99.759 85.845 In UNIT-cell, number of atoms: 4 4 10 total: 18 Inverse Matrix is: -1.7837477675058878E-002 3.5674955350117762E-002 5.3512433025176637E-002 -4.6497378082595991E-002 -4.6497378082595991E-002 0.0000000000000000 3.8852535298530839E-002 -4.9164306195988092E-002 4.4008420747259462E-002 In SUPER-cell, number of atoms: 36 36 90 total: 162 POSCAR_STRCT atoms = 162 Accepted radius = 14 with 162 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps ['K', 'S', 'O'] elements: ['K', 'S', 'O'] counts: [36, 36, 90] solid atom IDs: 1:162 liquid atom IDs: 163:324 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 = 16822.099400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 11432.125510 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 8380.334730 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 8436.031520 New scale = 1.04 ============================== Iteration 5 Current scale = 1.04 Pressure = 5753.431590 New scale = 1.05 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 11260.094080 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 5068.795303 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = -2063.595468 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 = 1974.246180 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 11515.707100 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 8440.775375 New scale = 1.09 ============================== Iteration 3 Current scale = 1.09 Pressure = 3927.403580 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8261.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8276.0899589327091 500 1 0 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 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 7747.949780 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = -1502.143199 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/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 --------------------------------------------- 500 | 1 | 0 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 506.77 K Uncertainty = 3019.32 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 506.76979158600000 3019.2365267083087 500 1 0 1 750 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 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 2510.704360 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/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 --------------------------------------------- 500 | 1 | 0 | 1 625 | 0 | 1 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.08 K Uncertainty = 2219.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.07956951500006 2216.9449363005256 500 1 0 1 625 0 1 1 750 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 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 2376.365634 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 = 2748.075770 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 = 2058.095849 Converged! Now running full trajectory... Completed! ============================== 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3235.272100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 763.208710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 604.922311 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/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 | 4 | 0 | 4 625 | 1 | 3 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 609.04 K Uncertainty = 61.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 608.53151912101885 61.472324474131433 500 4 0 4 625 1 3 4 750 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 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 4686.795129 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 695.778380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 1843.651327 Converged! Now running full trajectory... Completed! ============================== 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 1 | 3 | 4 750 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 598.90 K Uncertainty = 34.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 599.18025832523438 34.004040216266112 500 4 0 4 625 1 3 4 750 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 599.18025832523438 34.004040216266112 possibilities: current fit 0 599.18025832523438 34.004040216266112 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 -5.297169 0.129037 1001.364499 24.953238 3230.229204 0.00000361 up 2.850e-05 P1 (1) 1500/1 -5.211758 0.191514 1486.206825 25.835049 7630.736245 0.00000149 up 1.060e-04 P1 (1) 2000/1 -5.161428 0.258915 2009.253660 27.228134 10409.806290 -0.00000139 down 2.020e-04 P1 (1) 500/1 -5.408445 0.064339 499.286967 21.818686 -48.263190 0.00000030 up 2.490e-06 P1 (1) 500/2 -5.415677 0.064983 504.289761 21.442875 1116.918030 -0.00000137 down 3.120e-07 P1 (1) 500/3 -5.411077 0.064269 498.749224 21.424213 498.044921 -0.00000046 down 1.660e-06 P1 (1) 500/4 -5.414990 0.065201 505.980465 21.347597 1260.942665 -0.00000173 down 2.440e-07 P1 (1) 625/1 -5.385673 0.080812 627.125918 22.807537 587.855418 -0.00000046 down 6.380e-06 P1 (1) 625/2 -5.385087 0.081228 630.351670 22.400328 1304.843446 -0.00000038 down 1.810e-06 P1 (1) 625/3 -5.376818 0.080642 625.805386 22.629315 206.532259 0.00000031 up 6.070e-06 P1 (1) 625/4 -5.387066 0.080541 625.022447 22.347325 517.863022 -0.00000021 down 3.840e-06 P1 (1) 750/1 -5.357199 0.096852 751.598078 23.322693 2997.356450 0.00000028 up 1.590e-05 P1 (1) 750/2 -5.354916 0.096220 746.696199 23.361630 1076.675591 0.00000098 up 1.340e-05 P1 (1) 750/3 -5.359248 0.095870 743.979660 23.573986 -47.709140 0.00000081 up 4.920e-06 P1 (1) 750/4 -5.358461 0.096681 750.271675 23.409576 2253.189200 0.00000021 up 9.200e-06 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 4 | 0 | 4 625 | 1 | 3 | 4 750 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 598.96 K Uncertainty = 34.15 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/6c00cb33-e300-4c4a-9999-dcf1f3c284b7/K4S4O10/Dir_lammps/cost_table.out Collected 39 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 39 Total wall time = 2:05:09 Total seconds = 7509 Total GPU hours = 2.09 ==================================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 598.957294737723 STD_LMP = 34.15029424149785 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 = 598.957294737723 STD_LMP = 34.15029424149785 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 ===