======================================================================================================= 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: -2.4397014499999976 4.8530344200000002 13.795428599999999 -9.7533533400000003 9.7060688400000004 -5.5187042599999998 -10.729233920000000 -9.7060688400000004 -5.3282000000000004E-004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.826 14.825 14.468 87.210 95.601 91.364 In UNIT-cell, number of atoms: 2 1 1 total: 4 Inverse Matrix is: -1.6949178090663122E-002 -4.2363945842292451E-002 -5.0838534887624007E-002 1.8732422447786990E-002 4.6831056119467473E-002 -4.6831056119467467E-002 6.2900544802704433E-002 -2.3966497668067344E-002 7.4837747332848733E-003 In SUPER-cell, number of atoms: 132 66 66 total: 264 POSCAR_STRCT atoms = 264 Accepted radius = 14 with 264 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps ['Hf', 'C', 'N'] elements: ['Hf', 'C', 'N'] counts: [132, 66, 66] solid atom IDs: 1:264 liquid atom IDs: 265:528 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 = -4612.298180 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 17707.424400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -41271.491000 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -13015.723850 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 17707.118100 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 2045.671425 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 30514.286700 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -26948.212900 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 116.186847 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 49731.157800 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -10614.883914 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = 9428.420141 Step reduced to 0.0025 New scale = 1.0150000000000003 ============================== Iteration 4 Current scale = 1.0150000000000003 Pressure = 8584.334110 New scale = 1.0175000000000003 ============================== Iteration 5 Current scale = 1.0175000000000003 Pressure = -11136.541539 Step reduced to 0.00125 New scale = 1.0162500000000003 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6610.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6645.6105413737387 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0162500000000003 ============================== Iteration 1 Current scale = 1.0162500000000003 Pressure = 129429.446400 New scale = 1.0262500000000003 ============================== Iteration 2 Current scale = 1.0262500000000003 Pressure = 77952.713000 New scale = 1.0362500000000003 ============================== Iteration 3 Current scale = 1.0362500000000003 Pressure = 44886.245600 New scale = 1.0462500000000003 ============================== Iteration 4 Current scale = 1.0462500000000003 Pressure = -505.608198 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9758.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9727.7232762113745 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = 40538.745300 New scale = 1.0562500000000004 ============================== Iteration 2 Current scale = 1.0562500000000004 Pressure = 13843.359610 New scale = 1.0662500000000004 ============================== Iteration 3 Current scale = 1.0662500000000004 Pressure = -12533.389600 Step reduced to 0.005 New scale = 1.0612500000000005 ============================== Iteration 4 Current scale = 1.0612500000000005 Pressure = -3118.378279 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12746.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12744.787616781687 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0612500000000005 ============================== Iteration 1 Current scale = 1.0612500000000005 Pressure = 33557.621400 New scale = 1.0712500000000005 ============================== Iteration 2 Current scale = 1.0712500000000005 Pressure = 2314.307932 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17715.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17732.454612488738 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0712500000000005 ============================== Iteration 1 Current scale = 1.0712500000000005 Pressure = -13573.149600 Step reduced to 0.005 New scale = 1.0662500000000006 ============================== Iteration 2 Current scale = 1.0662500000000006 Pressure = 1838.629940 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17777.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17717.082569914193 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0612500000000005 ============================== Iteration 1 Current scale = 1.0612500000000005 Pressure = -6409.078173 Step reduced to 0.005 New scale = 1.0562500000000006 ============================== Iteration 2 Current scale = 1.0562500000000006 Pressure = 6098.267149 Step reduced to 0.0025 New scale = 1.0587500000000005 ============================== Iteration 3 Current scale = 1.0587500000000005 Pressure = 5923.198873 New scale = 1.0612500000000005 ============================== Iteration 4 Current scale = 1.0612500000000005 Pressure = -2340.760030 Converged! Now running full trajectory... === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 3797.814129681352 STD_LMP = 105.2741290789962 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 = 3797.814129681352 STD_LMP = 105.2741290789962 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) 3600 1200 ... Using scale from current temperature folder: 1.0612500000000005 ============================== Iteration 1 Current scale = 1.0612500000000005 Pressure = -9679.985180 Step reduced to 0.005 New scale = 1.0562500000000006 ============================== Iteration 2 Current scale = 1.0562500000000006 Pressure = 1906.516510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0562500000000006 ============================== Iteration 1 Current scale = 1.0562500000000006 Pressure = 3227.114370 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0662500000000006 ============================== Iteration 1 Current scale = 1.0662500000000006 Pressure = -175.558520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0662500000000006 ============================== Iteration 1 Current scale = 1.0662500000000006 Pressure = -4058.302280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0662500000000006 ============================== Iteration 1 Current scale = 1.0662500000000006 Pressure = -9789.628431 Step reduced to 0.005 New scale = 1.0612500000000007 ============================== Iteration 2 Current scale = 1.0612500000000007 Pressure = 4193.461840 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.72 K Uncertainty = 105.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3797.5188634471560 105.77545787535068 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 0 4 4 4400 0 1 1 current fit 1 3797.5188634471560 105.77545787535068 possibilities: current fit 0 3797.5188634471560 105.77545787535068 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 -10.663683 0.129810 1006.160597 12.439987 -236.923752 -0.00000028 down 3.850e-09 P1 (1) 1500/1 -10.598426 0.195820 1517.805390 12.594169 -1335.461902 -0.00000048 down 6.860e-09 P1 (1) 2000/1 -10.493208 0.258916 2006.864395 12.776073 7304.514663 -0.00000116 down 7.480e-08 P1 (1) 2800/1 -10.375597 0.364346 2824.051055 13.025717 11828.620052 -0.00004162 down 2.520e-07 P1 (1) 3600/1 -9.988968 0.469380 3638.171015 14.445999 -42222.879350 -0.00003846 down 2.830e-06 P1 (1) 3600/2 -10.062691 0.476253 3691.445850 14.131809 -32876.108050 -0.00003852 down 1.170e-06 P1 (1) 3600/3 -10.068138 0.474060 3674.444695 14.200213 -43110.177300 -0.00003534 down 1.260e-06 P1 (1) 3600/4 -9.965681 0.472021 3658.641275 14.481443 -35911.033000 -0.00002470 down 5.970e-07 P1 (1) 4000/1 -9.691503 0.511547 3965.005475 15.193770 -6507.451265 -0.00000388 down 1.770e-05 P1 (1) 4000/2 -9.787889 0.523130 4054.792860 14.960948 -16273.868490 -0.00001796 down 1.460e-05 P1 (1) 4000/3 -9.759862 0.517368 4010.125805 15.035498 -13541.639305 -0.00000649 down 7.930e-06 P1 (1) 4000/4 -9.755749 0.516571 4003.952460 15.004148 -11413.464350 -0.00000389 down 1.250e-05 P1 (1) 4400/1 -9.354069 0.562154 4357.268050 15.846549 36685.446700 0.00004104 up 4.860e-05 P1 (1) 500/1 -10.727280 0.064439 499.466985 12.283186 1687.268016 -0.00000002 down 2.290e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.81 K Uncertainty = 105.27 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/e98ca468-543d-4ed7-95fb-2367b3b394a2/Hf2CN/Dir_lammps/cost_table.out Collected 51 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 51 Total wall time = 2:42:53 Total seconds = 9773 Total GPU hours = 2.71 ====================================