======================================================================================================= 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: 5.5257063700000000 7.8145278899999990 6.3805384800000002 2.7628531999999999 -7.8145278899999990 7.9756700699999987 10.130461700000000 -2.6048426299999998 -4.7854008299999986 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.503 11.503 11.503 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.8388062912847659E-002 1.3710014284069275E-002 7.4034145886335140E-002 6.2044495085232479E-002 -6.0105618474934223E-002 -1.7450010336098668E-002 4.7492919275678447E-002 6.1740795058381981E-002 -4.2743627348110595E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps ['Hf', 'N'] elements: ['Hf', 'N'] counts: [66, 66] 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 = -3963.248140 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 = 22660.450900 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -42045.697000 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -11129.800140 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 22660.423600 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 5735.312600 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 24236.221000 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -40154.015500 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -9873.006290 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 24102.814000 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = 7036.985080 New scale = 1.0100000000000002 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 22678.921500 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -33999.864300 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = -6516.700551 New scale = 1.0100000000000005 ============================== Iteration 4 Current scale = 1.0100000000000005 Pressure = 26130.778600 Step reduced to 0.0025 New scale = 1.0125000000000004 ============================== Iteration 5 Current scale = 1.0125000000000004 Pressure = 10618.396280 New scale = 1.0150000000000003 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/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 = 6616.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6621.4776007560477 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: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 65334.275000 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 2254.776450 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/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 = 9726.18 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9734.7244184191914 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: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 68529.131800 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 17854.093300 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = -50799.983010 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 4 Current scale = 1.0400000000000005 Pressure = -8224.679522 New scale = 1.0350000000000006 ============================== Iteration 5 Current scale = 1.0350000000000006 Pressure = 20200.413100 Step reduced to 0.0025 New scale = 1.0375000000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/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 = 12747.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12769.795188595779 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: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 108848.541500 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = 32876.957278 New scale = 1.0575000000000006 ============================== Iteration 3 Current scale = 1.0575000000000006 Pressure = 25602.199400 New scale = 1.0675000000000006 ============================== Iteration 4 Current scale = 1.0675000000000006 Pressure = -5060.115110 Step reduced to 0.005 New scale = 1.0625000000000007 ============================== Iteration 5 Current scale = 1.0625000000000007 Pressure = -1016.262940 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/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 = 17723.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17734.885769115408 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: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = -19208.037570 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 2 Current scale = 1.0575000000000008 Pressure = -48830.025900 New scale = 1.0525000000000009 ============================== Iteration 3 Current scale = 1.0525000000000009 Pressure = -533.791403 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 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 4000 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4146.51 K Uncertainty = 16687.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16693.350815134570 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 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = -2645.456890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = -7958.601277 Step reduced to 0.005 New scale = 1.047500000000001 ============================== Iteration 2 Current scale = 1.047500000000001 Pressure = 15147.807520 Step reduced to 0.0025 New scale = 1.050000000000001 ============================== Iteration 3 Current scale = 1.050000000000001 Pressure = 11217.989330 New scale = 1.0525000000000009 ============================== Iteration 4 Current scale = 1.0525000000000009 Pressure = 644.861680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = 12561.781540 New scale = 1.0625000000000009 ============================== Iteration 2 Current scale = 1.0625000000000009 Pressure = 2214.384130 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0625000000000007 ============================== Iteration 1 Current scale = 1.0625000000000007 Pressure = 41138.746200 New scale = 1.0725000000000007 ============================== Iteration 2 Current scale = 1.0725000000000007 Pressure = 7127.699690 New scale = 1.0825000000000007 ============================== Iteration 3 Current scale = 1.0825000000000007 Pressure = 1999.743690 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0825000000000007 ============================== Iteration 1 Current scale = 1.0825000000000007 Pressure = -18133.843015 Step reduced to 0.005 New scale = 1.0775000000000008 ============================== Iteration 2 Current scale = 1.0775000000000008 Pressure = -10222.512410 New scale = 1.072500000000001 ============================== Iteration 3 Current scale = 1.072500000000001 Pressure = 9449.021460 Step reduced to 0.0025 New scale = 1.0750000000000008 ============================== Iteration 4 Current scale = 1.0750000000000008 Pressure = -5817.942760 Step reduced to 0.00125 New scale = 1.0737500000000009 ============================== Iteration 5 Current scale = 1.0737500000000009 Pressure = -7590.282380 New scale = 1.072500000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.072500000000001 ============================== Iteration 1 Current scale = 1.072500000000001 Pressure = 1518.601990 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 4 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 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4198.87 K Uncertainty = 106.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4198.9224646577604 106.55750236945545 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 4 0 4 4400 0 4 4 current fit 1 4198.9224646577604 106.55750236945545 possibilities: current fit 0 4198.9224646577604 106.55750236945545 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 -10.768144 0.129531 1005.904454 11.973248 -1851.836368 0.00000034 up 9.970e-09 1500/1 -10.697797 0.192277 1493.175570 12.152820 -3108.595068 0.00000023 up 1.750e-07 2000/1 -10.634677 0.259406 2014.483415 12.286612 3518.723064 -0.00000140 down 6.310e-08 2800/1 -10.479012 0.359968 2795.425395 12.684876 3242.619693 -0.00000124 down 5.030e-08 3600/1 -10.355460 0.463232 3597.346880 13.025517 8777.534389 -0.00000332 down 1.090e-07 4000/1 -10.228399 0.519825 4036.831765 13.522026 -7355.271071 -0.00001412 down 2.490e-07 4000/2 -10.183907 0.517971 4022.434540 13.607789 -2565.199115 -0.00000567 down 2.360e-07 4000/3 -10.174637 0.510502 3964.433485 13.607333 1829.674028 -0.00000192 down 1.270e-07 4000/4 -10.137992 0.515657 4004.467265 13.814330 -6866.203374 -0.00001028 down 2.180e-07 4400/1 -9.760936 0.552093 4287.417790 15.117114 62166.846150 0.00004140 up 3.190e-05 4400/2 -9.628134 0.562537 4368.523515 16.717952 20826.365795 0.00001750 up 7.600e-05 4400/3 -9.638734 0.564040 4380.195535 16.586083 23359.768655 0.00001901 up 6.560e-05 4400/4 -9.662670 0.558578 4337.781050 16.213604 29671.674080 0.00002473 up 7.860e-05 500/1 -10.836287 0.064845 503.573239 11.790986 1387.974399 -0.00000013 down 4.940e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 4 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 | 4 | 0 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4199.23 K Uncertainty = 106.50 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/cost_table.out Collected 61 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 61 Total wall time = 16:31:35 Total seconds = 59495 Total GPU hours = 16.53 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 4199.2251708951435 STD_LMP = 106.49752280930666 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.18664223 PBE_energy_eV_per_atom = -11.62200661 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.63886288 PBE_energy_eV_per_atom = -11.10648972 DH_LMP_raw_PBE = 0.54777936 eV/atom DH_LMP_PBE = 0.47853310 eV/atom DH_PBE = 0.44627063 eV/atom Cp_solid_PBE = 1.73115647e-04 eV/atom/K Cp_liquid_PBE = 1.73115647e-04 eV/atom/K Cp_avg_PBE = 1.73115647e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.51551689 eV/atom MT_PBE = 3916.11545914 K