======================================================================================================= 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: -4.0000000000000001E-008 -4.0000000000000001E-008 -13.962148559999999 -14.106836260000000 2.8500107799999999 -2.0400000000364571E-006 2.0152623400000000 14.250053780000000 2.0400000000364571E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.962 14.392 14.392 86.628 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 1.2083564854171992E-008 -6.8918516090089990E-002 1.3783703334090881E-002 8.5443722822608254E-009 9.7465519884544650E-003 6.8225863338817166E-002 -7.1622214568385967E-002 1.6952108437280669E-010 -2.3494827123629473E-010 In SUPER-cell, number of atoms: 96 96 total: 192 POSCAR_STRCT atoms = 192 Accepted radius = 14 with 192 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps ['U', 'C'] elements: ['U', 'C'] counts: [96, 96] solid atom IDs: 1:192 liquid atom IDs: 193:384 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 = -17536.821680 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 853.982779 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 16450.500280 New scale = 1.005 ============================== Iteration 2 Current scale = 1.005 Pressure = -17959.321600 Step reduced to 0.005 New scale = 0.9999999999999999 ============================== Iteration 3 Current scale = 0.9999999999999999 Pressure = 2742.096260 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.9999999999999999 ============================== Iteration 1 Current scale = 0.9999999999999999 Pressure = 20176.065970 New scale = 1.0099999999999998 ============================== Iteration 2 Current scale = 1.0099999999999998 Pressure = -11022.480566 Step reduced to 0.005 New scale = 1.005 ============================== Iteration 3 Current scale = 1.005 Pressure = 4596.925750 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 23066.394000 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = -3580.503740 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7254.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7261.2541229417548 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.015 ============================== Iteration 1 Current scale = 1.015 Pressure = -14757.869893 Step reduced to 0.005 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -1048.503924 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1771.86 K Uncertainty = 6978.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1771.8571099999999 6976.0513514879867 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.015 ============================== Iteration 1 Current scale = 1.015 Pressure = -12103.223799 Step reduced to 0.005 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 4485.909039 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1793.55 K Uncertainty = 6993.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1793.5516874999998 6980.2346158951113 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = -501.894660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 2905.867190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = -1112.917786 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 1774.7759484846144 STD_LMP = 34.890837114568754 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 = 1774.7759484846144 STD_LMP = 34.890837114568754 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! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 6566.883580 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -20185.317480 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = -10282.228100 New scale = 1.0100000000000002 ============================== Iteration 4 Current scale = 1.0100000000000002 Pressure = 7137.874010 Step reduced to 0.0025 New scale = 1.0125000000000002 ============================== Iteration 5 Current scale = 1.0125000000000002 Pressure = -1938.543750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = -2814.760090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = -269.139970 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/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 --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 3 | 1 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1757.63 K Uncertainty = 135.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1758.2646869584482 136.87876710694547 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 3 1 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.005 ============================== Iteration 1 Current scale = 1.005 Pressure = 8407.818530 New scale = 1.015 ============================== Iteration 2 Current scale = 1.015 Pressure = -14407.749368 Step reduced to 0.005 New scale = 1.01 ============================== Iteration 3 Current scale = 1.01 Pressure = -7757.239830 New scale = 1.0050000000000001 ============================== Iteration 4 Current scale = 1.0050000000000001 Pressure = 7450.067954 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 5 Current scale = 1.0075 Pressure = 3376.209510 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1625, 1625, 1 Adaptive temp step = 100 1625 Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1f5-1073b244c2e4/UC/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 0 | 1 1750 | 3 | 1 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1769.27 K Uncertainty = 62.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1769.0905537596329 62.711371429201023 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 3 1 4 1875 0 4 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 3058.071577 Converged! Now running full trajectoryCompleted! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = -441.318585 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 2311.502479 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1774.76 K Uncertainty = 34.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1775.0219070716425 35.484186692496188 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 3 1 4 1875 0 4 4 2000 0 1 1 current fit 1 1775.0219070716425 35.484186692496188 possibilities: current fit 0 1775.0219070716425 35.484186692496188 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 -10.194504 0.128636 997.770498 15.092154 -4803.747181 -0.00000256 down 1.760e-07 P1 (1) 1500/1 -10.088796 0.193019 1497.160310 15.124675 5850.189805 -0.00000399 down 1.480e-06 P1 (1) 1625/1 -10.074033 0.210117 1629.777695 15.275726 2506.775262 -0.00000878 down 1.580e-06 P1 (1) 1625/2 -10.045731 0.210719 1634.445800 15.205881 5213.085767 -0.00000415 down 2.660e-06 P1 (1) 1625/3 -10.090290 0.209013 1621.216660 15.199239 10705.620880 -0.00001033 down 4.440e-07 P1 (1) 1625/4 -10.066883 0.211451 1640.127905 15.199786 6688.752353 -0.00000654 down 5.180e-07 P1 (1) 1750/1 -10.041608 0.225184 1746.645535 15.321955 4885.341285 -0.00000682 down 2.460e-06 P1 (1) 1750/2 -10.028387 0.226508 1756.919585 15.298081 2805.200658 -0.00000578 down 4.630e-06 P1 (1) 1750/3 -10.023777 0.227847 1767.305865 15.341154 2930.686371 -0.00000423 down 1.680e-06 P1 (1) 1750/4 -10.008990 0.225351 1747.941010 15.327823 2878.983232 -0.00000670 down 7.170e-07 P1 (1) 1875/1 -9.985197 0.242260 1879.100645 15.415329 3389.626417 -0.00000581 down 8.020e-06 P1 (1) 1875/2 -9.981445 0.243150 1886.004735 15.425618 3527.848733 -0.00000931 down 9.850e-06 P1 (1) 1875/3 -9.988593 0.242566 1881.470410 15.355319 3679.276788 -0.00000768 down 6.990e-06 P1 (1) 1875/4 -10.013041 0.244716 1898.149990 15.423353 6363.358194 -0.00000788 down 3.330e-06 P1 (1) 2000/1 -9.987937 0.257389 1996.447295 15.444815 4531.370344 -0.00000955 down 5.440e-06 P1 (1) 500/1 -10.327564 0.064199 497.960390 14.809862 1272.184873 0.00000022 up 1.070e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 3 | 1 | 4 1875 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1774.78 K Uncertainty = 34.89 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/51bf0be5-525c-4cd1-8df5-1073b244c2e4/UC/Dir_lammps/cost_table.out Collected 48 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 48 Total wall time = 2:05:39 Total seconds = 7539 Total GPU hours = 2.09 ====================================