======================================================================================================= 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: -1.2450068999999999 -1.6298155800000003 14.059595999999999 10.669753979999996 -11.408709060000000 1.7049999999999997E-004 10.420752600000000 9.7788934800000007 2.8120897000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.208 15.621 14.565 90.095 87.057 88.628 In UNIT-cell, number of atoms: 4 3 1 total: 8 Inverse Matrix is: -9.9414100240528200E-003 4.4021373374213059E-002 4.9701367265906439E-002 -9.2964598801510701E-003 -4.6482299400755371E-002 4.6482299400755357E-002 6.9167802600644424E-002 -1.4901325869679503E-003 9.7894790819781311E-003 In SUPER-cell, number of atoms: 132 99 33 total: 264 POSCAR_STRCT atoms = 264 Accepted radius = 14 with 264 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/Dir_lammps ['Hf', 'C', 'N'] elements: ['Hf', 'C', 'N'] counts: [132, 99, 33] 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 = -5392.374330 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 24048.132300 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 9150.863500 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -5392.372850 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 1830.791567 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 23695.270100 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -35704.293300 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -6915.783600 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 23695.549800 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 8250.410750 New scale = 1.00375 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 22413.273500 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -33536.247600 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -7416.687780 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 19918.048700 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 2963.444090 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 88752.265900 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = 38687.702900 New scale = 1.02625 ============================== Iteration 3 Current scale = 1.02625 Pressure = 4249.573870 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/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 = 6638.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6624.1712093067945 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: 1.02625 ============================== Iteration 1 Current scale = 1.02625 Pressure = 70449.287900 New scale = 1.0362500000000001 ============================== Iteration 2 Current scale = 1.0362500000000001 Pressure = 31355.988400 New scale = 1.0462500000000001 ============================== Iteration 3 Current scale = 1.0462500000000001 Pressure = 329.273108 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/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 = 9744.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9740.1944236989257 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: 1.0462500000000001 ============================== Iteration 1 Current scale = 1.0462500000000001 Pressure = 27055.563300 New scale = 1.0562500000000001 ============================== Iteration 2 Current scale = 1.0562500000000001 Pressure = -1624.874136 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/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 = 12729.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12768.852651464626 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: 1.0562500000000001 ============================== Iteration 1 Current scale = 1.0562500000000001 Pressure = 31308.569500 New scale = 1.0662500000000001 ============================== Iteration 2 Current scale = 1.0662500000000001 Pressure = 7841.883700 New scale = 1.0762500000000002 ============================== Iteration 3 Current scale = 1.0762500000000002 Pressure = -21892.106880 Step reduced to 0.005 New scale = 1.0712500000000003 ============================== Iteration 4 Current scale = 1.0712500000000003 Pressure = -12312.961880 New scale = 1.0662500000000004 ============================== Iteration 5 Current scale = 1.0662500000000004 Pressure = 2650.796750 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/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 = 17721.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17767.290481503249 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: 1.0662500000000004 ============================== Iteration 1 Current scale = 1.0662500000000004 Pressure = -8738.591970 Step reduced to 0.005 New scale = 1.0612500000000005 ============================== Iteration 2 Current scale = 1.0612500000000005 Pressure = -4229.061590 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/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 = 17787.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17670.454351956767 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: 1.0562500000000001 ============================== Iteration 1 Current scale = 1.0562500000000001 Pressure = -11763.221440 Step reduced to 0.005 New scale = 1.0512500000000002 ============================== Iteration 2 Current scale = 1.0512500000000002 Pressure = 5664.806661 Step reduced to 0.0025 New scale = 1.0537500000000002 ============================== Iteration 3 Current scale = 1.0537500000000002 Pressure = 4862.966550 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0537500000000002 ============================== Iteration 1 Current scale = 1.0537500000000002 Pressure = 4768.917853 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0537500000000002 ============================== Iteration 1 Current scale = 1.0537500000000002 Pressure = 3197.934740 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: 1.0612500000000005 ============================== Iteration 1 Current scale = 1.0612500000000005 Pressure = -1811.256033 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0612500000000005 ============================== Iteration 1 Current scale = 1.0612500000000005 Pressure = 1295.936940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0612500000000005 ============================== Iteration 1 Current scale = 1.0612500000000005 Pressure = -3490.708240 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/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 = 3797.43 K Uncertainty = 105.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3797.8609609331661 105.68551106718552 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 3797.8609609331661 105.68551106718552 possibilities: current fit 0 3797.8609609331661 105.68551106718552 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 -10.548785 0.129539 1004.062608 12.675493 -2824.302822 0.00000010 up 1.860e-09 P-1 (2) 1500/1 -10.480278 0.192502 1492.086340 12.805608 756.365870 -0.00000280 down 1.450e-09 P1 (1) 2000/1 -10.394589 0.258281 2001.941800 12.919741 15240.207505 -0.00000718 down 8.290e-08 P1 (1) 2800/1 -10.204376 0.363285 2815.824640 13.390848 4260.746431 -0.00004397 down 2.450e-07 P1 (1) 3600/1 -9.920894 0.477470 3700.879000 14.461522 -39666.331700 -0.00004590 down 2.990e-06 P1 (1) 3600/2 -9.977322 0.480064 3720.984710 14.319742 -42546.661150 -0.00004410 down 4.540e-07 P1 (1) 3600/3 -9.933372 0.473330 3668.791730 14.355054 -28774.526800 -0.00003777 down 4.090e-07 P1 (1) 3600/4 -9.910655 0.473226 3667.984945 14.392114 -28535.105900 -0.00003262 down 1.350e-06 P1 (1) 4000/1 -9.567590 0.519925 4029.945225 15.185652 -1329.953945 -0.00000477 down 1.850e-05 P1 (1) 4000/2 -9.597410 0.517326 4009.800240 15.110830 -6250.704155 -0.00000606 down 1.570e-05 P1 (1) 4000/3 -9.560020 0.517290 4009.522335 15.128067 204.055233 0.00000701 up 2.500e-05 P1 (1) 4000/4 -9.612115 0.516461 4003.100100 15.141888 -9882.877212 -0.00000927 down 1.600e-05 P1 (1) 4400/1 -9.249291 0.559835 4339.288800 15.918577 20510.194795 0.00002762 up 6.130e-05 P1 (1) 500/1 -10.613464 0.064026 496.262819 12.515561 461.052620 0.00000016 up 1.600e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/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 = 3798.20 K Uncertainty = 105.54 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/68376c8f-69f3-4d03-918f-1fadf0d4be45/Hf4C3N/Dir_lammps/cost_table.out Collected 52 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 52 Total wall time = 2:35:27 Total seconds = 9327 Total GPU hours = 2.59 ==================================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 0 MT_LMP = 3798.197386387649 STD_LMP = 105.53755757711527 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 = 3798.197386387649 STD_LMP = 105.53755757711527 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 ===