======================================================================================================= 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: 1.0100000000790033E-006 9.0213786799999998 5.8294955000000002 -7.8127441300000005 -4.5106893399999999 5.8294955000000002 7.8127431200000004 -4.5106893399999999 5.8294955000000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.741 10.741 10.741 93.334 93.334 93.334 In UNIT-cell, number of atoms: 3 3 total: 6 Inverse Matrix is: 0.0000000000000000 -6.3998004286234339E-002 6.3998004286234339E-002 7.3898534837545118E-002 -3.6949260253794046E-002 -3.6949274583751066E-002 5.7180476995536460E-002 5.7180476995536460E-002 5.7180476995536460E-002 In SUPER-cell, number of atoms: 54 54 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/Dir_lammps ['Ta', 'N'] elements: ['Ta', 'N'] counts: [54, 54] 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 = -15979.376250 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 24365.438500 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 3457.584118 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 30565.963800 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -52192.862900 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -10674.263300 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 30566.251800 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 9557.370970 New scale = 1.0025 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 24262.400810 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -54234.105600 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -16411.693660 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 27535.772100 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = 7122.140820 New scale = 1.0075 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 28949.770900 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -50022.934800 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = -16927.993000 New scale = 1.0075000000000003 ============================== Iteration 4 Current scale = 1.0075000000000003 Pressure = 23180.393100 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 5 Current scale = 1.0100000000000002 Pressure = 1062.680753 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/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 = 6621.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6639.3650914045566 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: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 125943.560000 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 85116.364400 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 41044.958740 New scale = 1.0400000000000003 ============================== Iteration 4 Current scale = 1.0400000000000003 Pressure = 9881.547500 New scale = 1.0500000000000003 ============================== Iteration 5 Current scale = 1.0500000000000003 Pressure = -36191.875770 Step reduced to 0.005 New scale = 1.0450000000000004 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/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 = 10825.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10828.669037009164 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: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 85366.585200 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 17974.698010 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -41242.213700 Step reduced to 0.005 New scale = 1.0250000000000004 ============================== Iteration 4 Current scale = 1.0250000000000004 Pressure = 11935.209790 Step reduced to 0.0025 New scale = 1.0275000000000003 ============================== Iteration 5 Current scale = 1.0275000000000003 Pressure = -47633.727200 Step reduced to 0.00125 New scale = 1.0262500000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/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 = 10426.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10418.846180375253 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: 1.0262500000000003 ============================== Iteration 1 Current scale = 1.0262500000000003 Pressure = -36260.312000 Step reduced to 0.005 New scale = 1.0212500000000004 ============================== Iteration 2 Current scale = 1.0212500000000004 Pressure = 19547.493730 Step reduced to 0.0025 New scale = 1.0237500000000004 ============================== Iteration 3 Current scale = 1.0237500000000004 Pressure = -11051.748430 Step reduced to 0.00125 New scale = 1.0225000000000004 ============================== Iteration 4 Current scale = 1.0225000000000004 Pressure = 13756.475420 Step reduced to 0.000625 New scale = 1.0231250000000005 ============================== Iteration 5 Current scale = 1.0231250000000005 Pressure = 24037.795670 New scale = 1.0237500000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0237500000000006 ============================== Iteration 1 Current scale = 1.0237500000000006 Pressure = -5284.415187 Step reduced to 0.005 New scale = 1.0187500000000007 ============================== Iteration 2 Current scale = 1.0187500000000007 Pressure = 53431.837300 Step reduced to 0.0025 New scale = 1.0212500000000007 ============================== Iteration 3 Current scale = 1.0212500000000007 Pressure = 20199.561300 New scale = 1.0237500000000006 ============================== Iteration 4 Current scale = 1.0237500000000006 Pressure = 7848.390030 New scale = 1.0262500000000006 ============================== Iteration 5 Current scale = 1.0262500000000006 Pressure = 11353.161080 New scale = 1.0287500000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0287500000000005 ============================== Iteration 1 Current scale = 1.0287500000000005 Pressure = -19602.892900 Step reduced to 0.005 New scale = 1.0237500000000006 ============================== Iteration 2 Current scale = 1.0237500000000006 Pressure = 30548.999710 Step reduced to 0.0025 New scale = 1.0262500000000006 ============================== Iteration 3 Current scale = 1.0262500000000006 Pressure = 2281.937881 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: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -27553.538920 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -15286.426378 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -2986.898440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = 24056.285600 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = -16951.781300 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 3 Current scale = 1.0400000000000007 Pressure = 8685.016250 Step reduced to 0.0025 New scale = 1.0425000000000006 ============================== Iteration 4 Current scale = 1.0425000000000006 Pressure = -12346.791900 Step reduced to 0.00125 New scale = 1.0412500000000007 ============================== Iteration 5 Current scale = 1.0412500000000007 Pressure = 7643.495500 Step reduced to 0.000625 New scale = 1.0418750000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0418750000000008 ============================== Iteration 1 Current scale = 1.0418750000000008 Pressure = -6458.752180 Step reduced to 0.005 New scale = 1.0368750000000009 ============================== Iteration 2 Current scale = 1.0368750000000009 Pressure = 9210.559926 Step reduced to 0.0025 New scale = 1.0393750000000008 ============================== Iteration 3 Current scale = 1.0393750000000008 Pressure = 5644.562045 New scale = 1.0418750000000008 ============================== Iteration 4 Current scale = 1.0418750000000008 Pressure = -3322.443539 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/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 = 2598.92 K Uncertainty = 109.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2598.4106081424652 108.92224948651537 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 2598.4106081424652 108.92224948651537 possibilities: current fit 0 2598.4106081424652 108.92224948651537 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 -11.135611 0.128219 996.555214 11.700169 4277.727891 0.00000022 up 5.180e-10 1500/1 -11.051603 0.185991 1445.583140 11.874438 -7840.748623 0.00000255 up 7.030e-09 2000/1 -10.958879 0.257832 2003.952165 11.969502 4417.118652 -0.00000109 down 3.630e-09 2400/1 -10.874664 0.313013 2432.833925 11.993823 28583.686050 -0.00001476 down 2.190e-07 2400/2 -10.831350 0.316319 2458.534335 12.117511 16866.445535 -0.00002803 down 1.570e-07 2400/3 -10.739766 0.317579 2468.329030 12.370798 -2037.096167 -0.00002569 down 9.210e-08 2400/4 -10.847572 0.308559 2398.215455 12.036595 29808.470700 -0.00000730 down 1.740e-08 2800/1 -10.332674 0.361535 2809.963960 14.093559 -6844.834265 0.00000955 up 2.330e-05 2800/2 -10.316986 0.357383 2777.694065 14.232819 -10904.450427 0.00001219 up 2.590e-05 2800/3 -10.313894 0.357819 2781.079830 14.318089 -3547.525065 0.00001386 up 1.670e-05 2800/4 -10.326031 0.353741 2749.384680 13.985493 12726.570784 0.00001486 up 1.750e-05 500/1 -11.206189 0.064247 499.349967 11.582500 2576.165838 0.00000010 up 3.970e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/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 = 2598.71 K Uncertainty = 108.83 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/5b7cfc8a-5cee-4c0c-ba5b-53de62a6bd74/Ta3N3/Dir_lammps/cost_table.out Collected 65 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 65 Total wall time = 14:29:53 Total seconds = 52193 Total GPU hours = 14.50 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2598.712958451441 STD_LMP = 108.83123647578655 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.84871771 PBE_energy_eV_per_atom = -10.82708961 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.31518785 PBE_energy_eV_per_atom = -10.30506567 DH_LMP_raw_PBE = 0.53352986 eV/atom DH_LMP_PBE = 0.45961251 eV/atom DH_PBE = 0.44810658 eV/atom Cp_solid_PBE = 1.84793386e-04 eV/atom/K Cp_liquid_PBE = 1.84793386e-04 eV/atom/K Cp_avg_PBE = 1.84793386e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.52202393 eV/atom MT_PBE = 2533.65685334 K