======================================================================================================= 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: -5.1944464200000002 -7.3460536100000002 5.9980248400000011 -2.5972231800000003 7.3460536699999999 7.4975371400000004 -9.5231518000000008 2.4486845499999998 -4.4985247199999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.813 10.813 10.813 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -4.0836173439980972E-002 -1.4584366104400677E-002 -7.8755421220549696E-002 -6.6001231512797492E-002 6.3938661427496116E-002 1.8562855124243348E-002 5.0521648064591876E-002 6.5678141856286829E-002 -4.5469482736807315E-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/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps ['Ti', 'N'] elements: ['Ti', '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 = -1448.094589 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 = 28396.622300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -34407.172700 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -3369.317960 Converged! 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 = 31603.930400 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -27447.152000 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = 335.536476 Converged! 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 = 34270.455400 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -22362.829600 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 4471.943610 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/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 = 6630.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6611.4660508922889 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 = 70922.787900 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = 15144.570100 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = -34774.621700 Step reduced to 0.005 New scale = 1.0300000000000005 ============================== Iteration 4 Current scale = 1.0300000000000005 Pressure = -8788.600420 New scale = 1.0250000000000006 ============================== Iteration 5 Current scale = 1.0250000000000006 Pressure = 13341.078080 Step reduced to 0.0025 New scale = 1.0275000000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/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 = 9714.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9719.3126050002084 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: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 79111.506400 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = 50249.986500 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = 3646.038467 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/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 = 12781.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12757.034039308279 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: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 84700.073100 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = 84710.340910 New scale = 1.0675000000000006 ============================== Iteration 3 Current scale = 1.0675000000000006 Pressure = 36097.164600 New scale = 1.0775000000000006 ============================== Iteration 4 Current scale = 1.0775000000000006 Pressure = 46443.778310 New scale = 1.0875000000000006 ============================== Iteration 5 Current scale = 1.0875000000000006 Pressure = 23452.922600 New scale = 1.0975000000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/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 = 17764.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17751.932445132166 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: 1.0975000000000006 ============================== Iteration 1 Current scale = 1.0975000000000006 Pressure = -42603.768220 Step reduced to 0.005 New scale = 1.0925000000000007 ============================== Iteration 2 Current scale = 1.0925000000000007 Pressure = -34558.414160 New scale = 1.0875000000000008 ============================== Iteration 3 Current scale = 1.0875000000000008 Pressure = -27362.240000 New scale = 1.082500000000001 ============================== Iteration 4 Current scale = 1.082500000000001 Pressure = -16163.986842 New scale = 1.077500000000001 ============================== Iteration 5 Current scale = 1.077500000000001 Pressure = -15955.172945 New scale = 1.0725000000000011 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/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 = 16659.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16707.601101629029 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: 1.0725000000000011 ============================== Iteration 1 Current scale = 1.0725000000000011 Pressure = -15257.260193 Step reduced to 0.005 New scale = 1.0675000000000012 ============================== Iteration 2 Current scale = 1.0675000000000012 Pressure = -14584.302810 New scale = 1.0625000000000013 ============================== Iteration 3 Current scale = 1.0625000000000013 Pressure = 16288.523950 Step reduced to 0.0025 New scale = 1.0650000000000013 ============================== Iteration 4 Current scale = 1.0650000000000013 Pressure = 2768.150560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0650000000000013 ============================== Iteration 1 Current scale = 1.0650000000000013 Pressure = 26620.754800 New scale = 1.0750000000000013 ============================== Iteration 2 Current scale = 1.0750000000000013 Pressure = -8745.501120 Step reduced to 0.005 New scale = 1.0700000000000014 ============================== Iteration 3 Current scale = 1.0700000000000014 Pressure = -11858.255860 New scale = 1.0650000000000015 ============================== Iteration 4 Current scale = 1.0650000000000015 Pressure = 13274.036800 Step reduced to 0.0025 New scale = 1.0675000000000014 ============================== Iteration 5 Current scale = 1.0675000000000014 Pressure = -859.258150 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps ['Ti', 'N'] elements: ['Ti', 'N'] counts: [66, 66] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/summary.out Collected 9 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 2 | 0 | 2 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4156.38 K Uncertainty = 15971.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4156.3841441759996 15937.068126245815 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 2 0 2 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 1200 ... Using scale from current temperature folder: 1.0675000000000014 ============================== Iteration 1 Current scale = 1.0675000000000014 Pressure = 2077.644230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0675000000000014 ============================== Iteration 1 Current scale = 1.0675000000000014 Pressure = 11035.604510 New scale = 1.0775000000000015 ============================== Iteration 2 Current scale = 1.0775000000000015 Pressure = -10965.694270 Step reduced to 0.005 New scale = 1.0725000000000016 ============================== Iteration 3 Current scale = 1.0725000000000016 Pressure = -6622.363360 New scale = 1.0675000000000017 ============================== Iteration 4 Current scale = 1.0675000000000017 Pressure = -2377.019460 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: 1.0975000000000006 ============================== Iteration 1 Current scale = 1.0975000000000006 Pressure = -2401.239970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0975000000000006 ============================== Iteration 1 Current scale = 1.0975000000000006 Pressure = 6308.702100 New scale = 1.1075000000000006 ============================== Iteration 2 Current scale = 1.1075000000000006 Pressure = 4023.529600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.1075000000000006 ============================== Iteration 1 Current scale = 1.1075000000000006 Pressure = -111.566902 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/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 = 4199.14 K Uncertainty = 106.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4199.1898670651708 106.84666478929155 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 4199.1898670651708 106.84666478929155 possibilities: current fit 0 4199.1898670651708 106.84666478929155 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 -9.704735 0.128259 996.029450 9.862538 -2215.513110 0.00000009 up 7.410e-10 1500/1 -9.641045 0.194368 1509.417045 10.003784 -642.798655 -0.00000058 down 7.120e-10 2000/1 -9.569644 0.259547 2015.580130 10.179253 267.059318 -0.00000012 down 5.990e-09 2800/1 -9.412641 0.361850 2810.039640 10.586256 -202.681270 0.00000046 up 2.600e-08 3600/1 -9.200863 0.459211 3566.122085 11.187637 -1045.801878 0.00000056 up 6.020e-10 4000/1 -9.058396 0.521097 4046.713140 11.796030 -22086.887080 -0.00001414 down 9.100e-08 4000/2 -9.096086 0.515965 4006.859500 11.631394 -12159.658183 -0.00001040 down 4.670e-08 4000/3 -9.076660 0.514048 3991.972085 11.673609 -11709.337548 -0.00001071 down 1.610e-07 4000/4 -9.094118 0.520474 4041.872200 11.638209 -14251.612330 -0.00000839 down 2.950e-07 4400/1 -8.519889 0.564661 4385.017265 14.213993 22965.538477 0.00001444 up 1.670e-04 4400/2 -8.519472 0.561715 4362.136820 14.102601 20099.046712 0.00001626 up 1.160e-04 4400/3 -8.531682 0.564138 4380.954675 14.272210 11103.713783 0.00001151 up 1.920e-04 4400/4 -8.522297 0.569386 4421.707190 14.281445 13668.129050 0.00000926 up 1.440e-04 500/1 -9.768877 0.064719 502.594775 9.684702 1913.161758 -0.00000007 down 9.840e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/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 = 4198.83 K Uncertainty = 106.51 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/fc6d1f2b-b3ac-4d40-8a6c-3ec569031159/TiN/Dir_lammps/cost_table.out Collected 55 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 55 Total wall time = 47:09:55 Total seconds = 169795 Total GPU hours = 47.17 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 4198.826463828113 STD_LMP = 106.51268645145757 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.08434593 PBE_energy_eV_per_atom = -9.16475773 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.52347273 PBE_energy_eV_per_atom = -8.61654879 DH_LMP_raw_PBE = 0.56087320 eV/atom DH_LMP_PBE = 0.48300159 eV/atom DH_PBE = 0.47033733 eV/atom Cp_solid_PBE = 1.94679017e-04 eV/atom/K Cp_liquid_PBE = 1.94679017e-04 eV/atom/K Cp_avg_PBE = 1.94679017e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.54820894 eV/atom MT_PBE = 4088.73360564 K