======================================================================================================= 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: -4.4447639999999993 6.2858479999999997 -7.6985560000000000 -8.8895280000000003 -6.2858479999999997 0.0000000000000000 -4.4447639999999993 6.2858479999999997 7.6985560000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.887 10.887 10.887 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: -3.7497303943846434E-002 -7.4994607887692868E-002 -3.7497303943846434E-002 5.3029174955126712E-002 -5.3029174955126705E-002 5.3029174955126712E-002 -6.4947244652113975E-002 0.0000000000000000 6.4947244652113975E-002 In SUPER-cell, number of atoms: 64 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps ['Si'] elements: ['Si'] counts: [64] 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 = -6006.919050 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 1320.975294 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 = -1199.888429 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -1645.445761 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = 32.303390 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/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 = 7602.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7588.7100115170897 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: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -6535.486620 Step reduced to 0.005 New scale = 0.99 ============================== Iteration 2 Current scale = 0.99 Pressure = 1673.023694 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/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 = 7635.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7611.4255980592634 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: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 4106.113850 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/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 = 7390.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7384.8699046566044 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: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 3194.669531 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 1755.865790 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 1848.234110 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: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 244.145004 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -151.304384 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 3084.415330 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/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 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1184.41 K Uncertainty = 3344.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1184.4100810000000 3346.4415341403669 500 1 0 1 1000 1 0 1 1125 3 1 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 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 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: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 0.995 ============================== Iteration 1 Current scale = 0.995 Pressure = -7120.211000 Step reduced to 0.005 New scale = 0.99 ============================== Iteration 2 Current scale = 0.99 Pressure = 3372.771770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 4946.483230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 1006.315316 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 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: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 3869.056043 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1221.94 K Uncertainty = 125.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1221.9679252825044 125.84731651422878 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 1 3 4 1375 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 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 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 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: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = -126.462178 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 2471.677390 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 0.99 ============================== Iteration 1 Current scale = 0.99 Pressure = 4697.583014 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1183.10 K Uncertainty = 48.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1182.8755540699353 48.892307954135163 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1182.8755540699353 48.892307954135163 possibilities: current fit 1 1183.3497369167417 49.011984304538089 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 -5.147908 0.127740 996.019965 20.552008 -1851.857916 -0.00000660 down 1.810e-06 1000/2 -5.181383 0.125531 978.796549 21.094739 -9834.257785 -0.00000256 down 2.140e-07 1000/3 -5.282457 0.129678 1011.130382 20.764434 -7255.291845 -0.00002370 down 1.870e-08 1000/4 -5.154973 0.128951 1005.464198 20.956225 -9348.324725 -0.00000655 down 2.240e-06 1125/1 -5.161461 0.145279 1132.780095 21.127149 -12831.770480 -0.00000320 down 9.400e-07 1125/2 -5.263518 0.145482 1134.358925 20.752328 -4912.595275 -0.00003710 down 1.120e-07 1125/3 -5.119780 0.145654 1135.698650 20.356183 -1137.371083 -0.00000682 down 1.270e-05 1125/4 -5.257962 0.149994 1169.544700 20.736742 -6056.861928 -0.00003045 down 1.500e-06 1250/1 -5.017031 0.163034 1271.214560 19.710625 4926.691441 -0.00000891 down 4.120e-05 1250/2 -5.099615 0.162205 1264.750625 20.567162 -6054.368903 -0.00000592 down 1.180e-06 1250/3 -5.048462 0.157192 1225.662785 20.098063 1565.869461 -0.00000352 down 1.290e-05 1250/4 -5.017635 0.158290 1234.225235 19.826179 -988.382806 -0.00000015 down 2.270e-05 1375/1 -4.841946 0.171298 1335.653935 19.385820 -11496.274563 0.00002245 up 9.140e-05 1375/2 -5.036726 0.176596 1376.964600 20.041036 -1875.702889 -0.00000411 down 2.420e-05 1375/3 -4.986176 0.178494 1391.763560 19.811859 -1504.858842 -0.00000074 down 3.150e-05 1375/4 -4.998468 0.175112 1365.395735 19.870834 -333.471095 -0.00000080 down 5.240e-05 1500/1 -4.823102 0.194547 1516.929630 19.209157 -9033.669540 0.00002457 up 1.680e-04 2000/1 -4.761416 0.254945 1987.866995 19.140932 -639.676058 -0.00000260 down 3.790e-04 500/1 -5.350094 0.063295 493.529793 20.420845 4029.294055 -0.00000905 down 1.500e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1182.64 K Uncertainty = 49.04 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/cost_table.out Collected 41 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 41 Total wall time = 17:55:35 Total seconds = 64535 Total GPU hours = 17.93 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1182.6357468464196 STD_LMP = 49.04306730072864 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.20020557 PBE_energy_eV_per_atom = -5.17830159 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.04795693 PBE_energy_eV_per_atom = -5.00822741 DH_LMP_raw_PBE = 0.15224863 eV/atom DH_LMP_PBE = 0.10544866 eV/atom DH_PBE = 0.12327421 eV/atom Cp_solid_PBE = 2.77613044e-04 eV/atom/K Cp_liquid_PBE = 3.87986519e-04 eV/atom/K Cp_avg_PBE = 3.32799781e-04 eV/atom/K DeltaT_PBE = 140.62 K DH_raw_PBE = 0.17007418 eV/atom MT_PBE = 1382.55417475 K