======================================================================================================= 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: -4.8100473000000008 -5.4419509100000001 8.3312548900000003 -2.8860283000000000 -8.1629263099999996 -8.3312457100000010 9.6200944800000006 -5.4419509200000000 3.3324970600000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.053 12.015 11.544 94.592 85.007 94.797 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -4.7792648927317445E-002 -1.7922283197798851E-002 7.4676073405658142E-002 -4.6467423452098089E-002 -6.3364719474582568E-002 -4.2243127568423591E-002 6.2084483977036045E-002 -5.1737070633786242E-002 1.5521121422232591E-002 In SUPER-cell, number of atoms: 58 58 total: 116 POSCAR_STRCT atoms = 116 Accepted radius = 11 with 116 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps ['Zr', 'C'] elements: ['Zr', 'C'] counts: [58, 58] 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 = -6245.264630 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 22114.102500 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 7637.456300 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -6245.267140 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 622.158868 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 = 21725.579000 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -37159.530100 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -8987.771660 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 21725.600300 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 6145.162460 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 = 13747.644910 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -42621.087900 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -15566.583050 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 13747.781720 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = -1133.350465 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 = 23460.195600 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -33146.989600 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = -6400.328673 New scale = 1.0062500000000003 ============================== Iteration 4 Current scale = 1.0062500000000003 Pressure = 23463.777100 Step reduced to 0.0025 New scale = 1.0087500000000003 ============================== Iteration 5 Current scale = 1.0087500000000003 Pressure = 7856.314993 New scale = 1.0112500000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/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 = 6638.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.6677274397725 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: 1.0112500000000002 ============================== Iteration 1 Current scale = 1.0112500000000002 Pressure = 48528.834600 New scale = 1.0212500000000002 ============================== Iteration 2 Current scale = 1.0212500000000002 Pressure = -5510.894323 Step reduced to 0.005 New scale = 1.0162500000000003 ============================== Iteration 3 Current scale = 1.0162500000000003 Pressure = 19325.204920 Step reduced to 0.0025 New scale = 1.0187500000000003 ============================== Iteration 4 Current scale = 1.0187500000000003 Pressure = 13399.797180 New scale = 1.0212500000000002 ============================== Iteration 5 Current scale = 1.0212500000000002 Pressure = 2072.641529 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/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 = 9723.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9743.4836141665255 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: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 83498.175800 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = 42228.487300 New scale = 1.0412500000000002 ============================== Iteration 3 Current scale = 1.0412500000000002 Pressure = -3839.043002 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/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 = 12742.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12766.966455572730 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: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = 61375.187500 New scale = 1.0512500000000002 ============================== Iteration 2 Current scale = 1.0512500000000002 Pressure = 44559.313830 New scale = 1.0612500000000002 ============================== Iteration 3 Current scale = 1.0612500000000002 Pressure = 2396.136570 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/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 = 17740.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17746.281142324740 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: 1.0612500000000002 ============================== Iteration 1 Current scale = 1.0612500000000002 Pressure = -18267.171200 Step reduced to 0.005 New scale = 1.0562500000000004 ============================== Iteration 2 Current scale = 1.0562500000000004 Pressure = 6717.520235 Step reduced to 0.0025 New scale = 1.0587500000000003 ============================== Iteration 3 Current scale = 1.0587500000000003 Pressure = -2373.282902 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/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 = 17741.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17761.374666753491 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: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = 14715.597820 New scale = 1.0512500000000002 ============================== Iteration 2 Current scale = 1.0512500000000002 Pressure = -21275.698700 Step reduced to 0.005 New scale = 1.0462500000000003 ============================== Iteration 3 Current scale = 1.0462500000000003 Pressure = 7149.952800 Step reduced to 0.0025 New scale = 1.0487500000000003 ============================== Iteration 4 Current scale = 1.0487500000000003 Pressure = -28300.961380 Step reduced to 0.00125 New scale = 1.0475000000000003 ============================== Iteration 5 Current scale = 1.0475000000000003 Pressure = -18307.622879 New scale = 1.0462500000000003 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = -13275.126580 Step reduced to 0.005 New scale = 1.0412500000000005 ============================== Iteration 2 Current scale = 1.0412500000000005 Pressure = -1046.704540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0412500000000005 ============================== Iteration 1 Current scale = 1.0412500000000005 Pressure = 15127.742960 New scale = 1.0512500000000005 ============================== Iteration 2 Current scale = 1.0512500000000005 Pressure = -7922.080902 Step reduced to 0.005 New scale = 1.0462500000000006 ============================== Iteration 3 Current scale = 1.0462500000000006 Pressure = -10337.414510 New scale = 1.0412500000000007 ============================== Iteration 4 Current scale = 1.0412500000000007 Pressure = 36802.373290 Step reduced to 0.0025 New scale = 1.0437500000000006 ============================== Iteration 5 Current scale = 1.0437500000000006 Pressure = 19506.487220 New scale = 1.0462500000000006 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: 1.0587500000000003 ============================== Iteration 1 Current scale = 1.0587500000000003 Pressure = 2621.764117 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0587500000000003 ============================== Iteration 1 Current scale = 1.0587500000000003 Pressure = -1869.453909 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0587500000000003 ============================== Iteration 1 Current scale = 1.0587500000000003 Pressure = -5037.203789 Step reduced to 0.005 New scale = 1.0537500000000004 ============================== Iteration 2 Current scale = 1.0537500000000004 Pressure = 4762.398937 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/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 = 3797.75 K Uncertainty = 105.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3797.8757082152247 105.65746004002783 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 3797.8757082152247 105.65746004002783 possibilities: current fit 0 3797.8757082152247 105.65746004002783 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 -9.566373 0.129260 1004.325526 13.483844 -1762.413118 0.00000008 up 1.110e-09 1500/1 -9.495992 0.192600 1496.467925 13.639921 93.451591 0.00000001 up 2.900e-09 2000/1 -9.423713 0.258687 2009.956615 13.822116 -1230.717216 0.00000022 up 7.920e-09 2800/1 -9.257391 0.362154 2813.871245 14.284254 -5192.881116 -0.00000461 down 2.740e-07 3600/1 -8.939369 0.458535 3562.734700 15.301823 -11008.048821 -0.00000061 down 1.920e-07 3600/2 -8.941616 0.470906 3658.857960 15.311193 -6628.396395 -0.00000665 down 2.000e-07 3600/3 -8.924684 0.464171 3606.527130 15.474397 -22721.491155 -0.00000556 down 4.150e-07 3600/4 -8.988727 0.467760 3634.410840 15.008062 6406.488648 -0.00000251 down 6.500e-07 4000/1 -8.532212 0.501606 3897.393075 15.957248 27239.587035 0.00003772 up 3.000e-05 4000/2 -8.461630 0.492124 3823.719210 16.186980 23746.480860 0.00004549 up 2.160e-05 4000/3 -8.407816 0.509656 3959.941720 16.430862 21441.469455 0.00004028 up 8.460e-05 4000/4 -8.354646 0.507369 3942.172965 16.543139 24952.175150 0.00005057 up 7.780e-05 4400/1 -8.244865 0.563617 4379.206675 17.390548 8387.280120 0.00001074 up 1.360e-04 500/1 -9.632585 0.063909 496.563426 13.316246 -159.342567 0.00000013 up 6.040e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/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 = 3797.22 K Uncertainty = 105.58 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/99c8fb0c-ff0a-4897-9659-be4db707a313/ZrC/Dir_lammps/cost_table.out Collected 64 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 64 Total wall time = 15:12:36 Total seconds = 54756 Total GPU hours = 15.21 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3797.2205474684633 STD_LMP = 105.58281407467756 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.95999267 PBE_energy_eV_per_atom = -9.03890186 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.40188114 PBE_energy_eV_per_atom = -8.52235544 DH_LMP_raw_PBE = 0.55811153 eV/atom DH_LMP_PBE = 0.44041943 eV/atom DH_PBE = 0.39885432 eV/atom Cp_solid_PBE = 2.05875104e-04 eV/atom/K Cp_liquid_PBE = 3.82585399e-04 eV/atom/K Cp_avg_PBE = 2.94230251e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.51654642 eV/atom MT_PBE = 3438.85331047 K