======================================================================================================= 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: -6.8347436399999992 -2.3676210800000002 7.9240506899999996 8.2016939999999998 -4.7352421600000003 5.2827004600000000 2.7338956199999993 9.4704843200000006 5.2827004600000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.729 10.844 11.184 87.408 89.641 91.470 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -5.7754443098687644E-002 6.7380183615135578E-002 1.9251481032895878E-002 -2.2229743115031911E-002 -4.4459446834644333E-002 7.7804061507192185E-002 6.9741045403051122E-002 4.4833529187675719E-002 3.9852025944600633E-002 In SUPER-cell, number of atoms: 76 76 total: 152 POSCAR_STRCT atoms = 152 Accepted radius = 11 with 152 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps ['V', 'N'] elements: ['V', 'N'] counts: [76, 76] 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 = -11285.176810 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 33649.609200 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 10419.012800 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -11285.173820 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -663.329295 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 = 37616.924700 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -54593.484600 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -11335.166870 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 37616.928300 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 12567.046470 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 = 32532.366070 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -57036.097900 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -14688.989834 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 32532.079280 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 7757.995650 New scale = 1.00875 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 35425.979010 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = -53747.213900 Step reduced to 0.005 New scale = 1.0137500000000002 ============================== Iteration 3 Current scale = 1.0137500000000002 Pressure = -14810.006070 New scale = 1.0087500000000003 ============================== Iteration 4 Current scale = 1.0087500000000003 Pressure = 35460.175560 Step reduced to 0.0025 New scale = 1.0112500000000002 ============================== Iteration 5 Current scale = 1.0112500000000002 Pressure = 9591.796530 New scale = 1.0137500000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/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 = 6614.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6629.0312098279628 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: 1.0137500000000002 ============================== Iteration 1 Current scale = 1.0137500000000002 Pressure = 161267.535000 New scale = 1.0237500000000002 ============================== Iteration 2 Current scale = 1.0237500000000002 Pressure = 37285.703300 New scale = 1.0337500000000002 ============================== Iteration 3 Current scale = 1.0337500000000002 Pressure = 14626.942350 New scale = 1.0437500000000002 ============================== Iteration 4 Current scale = 1.0437500000000002 Pressure = 8832.539530 New scale = 1.0537500000000002 ============================== Iteration 5 Current scale = 1.0537500000000002 Pressure = 27289.536180 New scale = 1.0637500000000002 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10821.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10843.041783289364 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0137500000000002 ============================== Iteration 1 Current scale = 1.0137500000000002 Pressure = 25675.231940 New scale = 1.0237500000000002 ============================== Iteration 2 Current scale = 1.0237500000000002 Pressure = -52279.441800 Step reduced to 0.005 New scale = 1.0187500000000003 ============================== Iteration 3 Current scale = 1.0187500000000003 Pressure = -16395.473520 New scale = 1.0137500000000004 ============================== Iteration 4 Current scale = 1.0137500000000004 Pressure = 20226.848600 Step reduced to 0.0025 New scale = 1.0162500000000003 ============================== Iteration 5 Current scale = 1.0162500000000003 Pressure = 8337.603430 New scale = 1.0187500000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10398.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10426.822565359873 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = -16615.260810 Step reduced to 0.005 New scale = 1.0137500000000004 ============================== Iteration 2 Current scale = 1.0137500000000004 Pressure = 45223.053600 Step reduced to 0.0025 New scale = 1.0162500000000003 ============================== Iteration 3 Current scale = 1.0162500000000003 Pressure = 33625.784700 New scale = 1.0187500000000003 ============================== Iteration 4 Current scale = 1.0187500000000003 Pressure = -4109.637950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = -4295.451155 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = 3701.761690 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0637500000000002 ============================== Iteration 1 Current scale = 1.0637500000000002 Pressure = 15123.467860 New scale = 1.0737500000000002 ============================== Iteration 2 Current scale = 1.0737500000000002 Pressure = -7926.643800 Step reduced to 0.005 New scale = 1.0687500000000003 ============================== Iteration 3 Current scale = 1.0687500000000003 Pressure = -5094.286500 New scale = 1.0637500000000004 ============================== Iteration 4 Current scale = 1.0637500000000004 Pressure = 9423.973310 Step reduced to 0.0025 New scale = 1.0662500000000004 ============================== Iteration 5 Current scale = 1.0662500000000004 Pressure = 2279.139270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0662500000000004 ============================== Iteration 1 Current scale = 1.0662500000000004 Pressure = 28313.443300 New scale = 1.0762500000000004 ============================== Iteration 2 Current scale = 1.0762500000000004 Pressure = -6624.533700 Step reduced to 0.005 New scale = 1.0712500000000005 ============================== Iteration 3 Current scale = 1.0712500000000005 Pressure = -17833.222580 New scale = 1.0662500000000006 ============================== Iteration 4 Current scale = 1.0662500000000006 Pressure = 9257.125700 Step reduced to 0.0025 New scale = 1.0687500000000005 ============================== Iteration 5 Current scale = 1.0687500000000005 Pressure = 10329.416610 New scale = 1.0712500000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0712500000000005 ============================== Iteration 1 Current scale = 1.0712500000000005 Pressure = -5994.900100 Step reduced to 0.005 New scale = 1.0662500000000006 ============================== Iteration 2 Current scale = 1.0662500000000006 Pressure = 3324.501400 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 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 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2598.35 K Uncertainty = 109.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.5230711185409 109.11861834028265 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2598.5230711185409 109.11861834028265 possibilities: current fit 0 2598.5230711185409 109.11861834028265 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 -9.739676 0.128331 996.090342 8.829427 -2521.554167 0.00000025 up 2.850e-09 1500/1 -9.662113 0.192700 1495.712095 8.961508 -6203.661168 0.00000058 up 8.600e-09 2000/1 -9.579348 0.258099 2003.333670 9.084896 -419.144746 -0.00000034 down 3.870e-09 2400/1 -9.505006 0.311613 2418.699575 9.212046 880.019023 -0.00000105 down 1.450e-08 2400/2 -9.505127 0.311941 2421.247910 9.210361 3085.071608 -0.00000147 down 6.900e-09 2400/3 -9.504727 0.310366 2409.020030 9.202051 4554.950316 -0.00000128 down 9.900e-09 2400/4 -9.468154 0.307785 2388.985170 9.278316 967.694778 0.00000029 up 2.280e-08 2800/1 -8.951174 0.359645 2791.519795 11.779223 -2430.978758 0.00001088 up 6.020e-05 2800/2 -8.957799 0.359622 2791.337590 11.785489 4595.578049 0.00001090 up 6.500e-05 2800/3 -8.961568 0.362740 2815.543655 11.827655 -3898.561310 0.00000741 up 5.360e-05 2800/4 -8.968677 0.362166 2811.082730 11.753950 755.998391 0.00000774 up 6.530e-05 500/1 -9.811489 0.063992 496.699204 8.709836 2088.911571 0.00000021 up 1.920e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 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 2400 | 4 | 0 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2599.03 K Uncertainty = 109.28 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps/cost_table.out Collected 60 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 60 Total wall time = 23:37:08 Total seconds = 85028 Total GPU hours = 23.62 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2599.0269754443325 STD_LMP = 109.27798560186683 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.49016933 PBE_energy_eV_per_atom = -9.46270874 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.95096497 PBE_energy_eV_per_atom = -8.94446736 DH_LMP_raw_PBE = 0.53920436 eV/atom DH_LMP_PBE = 0.47196367 eV/atom DH_PBE = 0.45100069 eV/atom Cp_solid_PBE = 1.68101724e-04 eV/atom/K Cp_liquid_PBE = 1.68101724e-04 eV/atom/K Cp_avg_PBE = 1.68101724e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.51824138 eV/atom MT_PBE = 2483.58727022 K