======================================================================================================= 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: 6.5468754300000001 -3.2224023199999996 8.3023291399999994 7.9772533299999990 2.8192716600000001 -6.5800062900000000 -1.0799626900000001 10.739578739999999 5.0380997099999991 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.053 10.718 11.912 95.163 89.935 95.565 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 6.0673483229305991E-002 7.5348909436457473E-002 -1.5749846688599665E-003 -2.3651672005156214E-002 2.9989933177039487E-002 7.8144129195833287E-002 6.3423534742233209E-002 -4.7776989677441484E-002 3.1572230783206326E-002 In SUPER-cell, number of atoms: 53 total: 53 POSCAR_STRCT atoms = 53 Accepted radius = 11 with 53 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps ['In'] elements: ['In'] counts: [53] solid atom IDs: 1:53 liquid atom IDs: 54:106 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 = 25469.013900 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 14931.399300 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 6108.236200 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = -1298.160265 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 = 14716.996420 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 7895.643310 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 2507.842950 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 = 11733.276340 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 7639.857330 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 3561.775010 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 = 10426.244820 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 6320.602000 New scale = 1.09 ============================== Iteration 3 Current scale = 1.09 Pressure = 2187.824180 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/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 = 2285.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 0.0000000000000000 2289.2285075924697 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: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -10174.284230 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -6793.524430 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = -3175.163283 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/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 = 2085.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 252.43026114099999 2086.9074913924474 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 4811.678100 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/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 = 1736.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 377.55775199999999 1741.6981840379574 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 4478.463909 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1200 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 4643.781050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 375 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 3132.969690 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 Start running job (temp, id) 500 1100 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1028.394064 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1200 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -1434.687181 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 500 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 68.981187 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 4 | 0 | 4 500 | 1 | 3 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 618.97 K Uncertainty = 437.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 622.70230936363726 444.97553295811019 250 1 0 1 375 4 0 4 500 1 3 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 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 1 MD duplicate(s) at 750.00000000000000 K next job: 1 MD duplicate(s) at 750.00000000000000 K 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 8897.819780 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 2294.039478 Converged! Now running full trajectory... Completed! ============================== 750, 750, 1 Adaptive temp step = 100 750 Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 4 | 0 | 4 500 | 1 | 3 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 488.43 K Uncertainty = 63.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 488.69519736911150 63.893178797403934 250 1 0 1 375 4 0 4 500 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 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K next job: 1 MD duplicate(s) at 625.00000000000000 K next job: 1 MD duplicate(s) at 625.00000000000000 K 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -3962.367880 Converged! Now running full trajectory... Completed! ============================== 625, 625, 1 Adaptive temp step = 100 625 Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 4 | 0 | 4 500 | 1 | 3 | 4 625 | 0 | 1 | 1 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 479.33 K Uncertainty = 43.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 479.52195461465158 43.239249095589059 250 1 0 1 375 4 0 4 500 1 3 4 625 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 375.00000000000000 K next job: 4 MD duplicate(s) at 500.00000000000000 K 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 500.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K 375, 375, 4 Adaptive temp step = 100 375 500, 500, 4 Adaptive temp step = 100 500 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -4561.106050 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -3735.796908 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.04 ============================== Iteration 1 Current scale = 1.04 Pressure = -3946.883018 Converged! Now running full trajectory... Completed! ============================== 500, 500, 4 Adaptive temp step = 100 500 625, 625, 4 Adaptive temp step = 100 625 Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 4 | 0 | 4 500 | 1 | 3 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 474.11 K Uncertainty = 32.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 473.90785952969418 32.046990876087712 250 1 0 1 375 4 0 4 500 1 3 4 625 0 4 4 750 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 473.90785952969418 32.046990876087712 possibilities: current fit 0 473.90785952969418 32.046990876087712 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 -2.514480 0.126078 984.668695 34.092529 -2469.690124 0.00000507 up 1.030e-04 P1 (1) 1500/1 -2.464156 0.191747 1497.545280 36.072386 -305.132146 0.00000455 up 1.740e-04 P1 (1) 2000/1 -2.412271 0.254170 1985.070230 38.159096 1382.233088 0.00000526 up 1.600e-04 P1 (1) 250/1 -2.690533 0.032017 250.054020 28.367435 -949.302661 0.00000047 up 9.010e-07 P1 (1) 375/1 -2.675735 0.047541 371.296846 28.437054 2374.232320 -0.00000101 down 4.890e-07 P1 (1) 375/2 -2.675551 0.047823 373.500692 28.590890 532.987219 -0.00000046 down 1.360e-07 P1 (1) 375/3 -2.674714 0.047294 369.367877 28.646817 207.867554 -0.00000030 down 6.170e-07 P1 (1) 375/4 -2.675756 0.047626 371.956412 28.441045 2195.212800 -0.00000181 down 4.340e-07 P1 (1) 500/1 -2.615443 0.063764 497.995014 30.453124 -1790.427409 0.00000166 up 3.390e-05 P1 (1) 500/2 -2.619419 0.064384 502.836198 30.152789 -598.379442 0.00000258 up 2.200e-05 P1 (1) 500/3 -2.614845 0.063723 497.676606 30.282639 -243.386917 0.00000236 up 3.160e-05 P1 (1) 500/4 -2.654125 0.063554 496.354907 29.040278 1213.399644 -0.00000190 down 2.870e-07 P1 (1) 625/1 -2.596239 0.079940 624.336037 31.111394 -3041.503675 0.00000063 up 4.940e-05 P1 (1) 625/2 -2.592226 0.078889 616.121470 31.127227 -1516.745913 0.00000149 up 2.510e-05 P1 (1) 625/3 -2.591925 0.079103 617.797290 30.971218 -519.649499 0.00000173 up 4.230e-05 P1 (1) 625/4 -2.591569 0.079714 622.570369 31.220298 -2362.973677 0.00000151 up 4.510e-05 P1 (1) 750/1 -2.561810 0.096772 755.788181 32.231859 -2710.321205 0.00000263 up 6.790e-05 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 250 | 1 | 0 | 1 375 | 4 | 0 | 4 500 | 1 | 3 | 4 625 | 0 | 4 | 4 750 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 473.76 K Uncertainty = 32.27 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/7182553e-0152-48b4-be94-aad42812a069/In/Dir_lammps/cost_table.out Collected 46 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 46 Total wall time = 1:42:05 Total seconds = 6125 Total GPU hours = 1.70 ==================================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 473.7625772216446 STD_LMP = 32.2707131199047 SOLID (PBE present only): lammps_poteng_eV_per_atom = -2.66837981 PBE_energy_eV_per_atom = -2.47621451 N_solid_PBE = 5 SEM_lammps_solid_PBE = 8.22578725e-04 eV/atom SEM_PBE_solid = 1.76457444e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -2.61815774 PBE_energy_eV_per_atom = -2.43072883 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 3.05416410e-03 eV/atom SEM_PBE_liquid = 2.10793415e-03 eV/atom DH_LMP_raw_PBE = 0.05022208 eV/atom DH_LMP_PBE = 0.03269377 eV/atom DH_PBE = 0.02795737 eV/atom STD_DH_LMP_PBE = 3.16299764e-03 eV/atom STD_DH_PBE = 2.74901971e-03 eV/atom COV_DH_PBE_LMP = 7.50745598e-06 (eV/atom)^2 Cp_solid_PBE = 1.75283019e-04 eV/atom/K Cp_liquid_PBE = 1.75283019e-04 eV/atom/K Cp_avg_PBE = 1.75283019e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.04548567 eV/atom MT_PBE = 405.12780137 K STD_PBE = 34.47409681 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 473.7625772216446 STD_LMP = 32.2707131199047 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -2.66837981 R2SCAN_energy_eV_per_atom = -22.48870288 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 8.22578725e-04 eV/atom SEM_R2SCAN_solid = 1.92567677e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -2.61815774 R2SCAN_energy_eV_per_atom = -22.44977486 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 3.05416410e-03 eV/atom SEM_R2SCAN_liquid = 1.97704309e-03 eV/atom DH_LMP_raw_R2SCAN = 0.05022208 eV/atom DH_LMP_R2SCAN = 0.03269377 eV/atom DH_R2SCAN = 0.02139972 eV/atom STD_DH_LMP_R2SCAN = 3.16299764e-03 eV/atom STD_DH_R2SCAN = 2.75987870e-03 eV/atom COV_DH_R2SCAN_LMP = 6.26016283e-06 (eV/atom)^2 Cp_solid_R2SCAN = 1.75283019e-04 eV/atom/K Cp_liquid_R2SCAN = 1.75283019e-04 eV/atom/K Cp_avg_R2SCAN = 1.75283019e-04 eV/atom/K DeltaT_R2SCAN = 100.00 K DH_raw_R2SCAN = 0.03892802 eV/atom MT_R2SCAN = 310.10142775 K STD_R2SCAN = 34.99736230 K === DFT corrections end ===