======================================================================================================= 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: -7.7148159120999997 7.2165489512000001 0.0000000000000000 -9.6435167218999993 -7.2165489512000001 0.0000000000000000 2.5554000000000001E-006 -3.0928058723000000 18.939497914000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.564 12.045 19.190 84.459 96.321 79.897 In UNIT-cell, number of atoms: 21 9 30 total: 60 Inverse Matrix is: -5.7609219795758872E-002 -5.7609219795758872E-002 0.0000000000000000 7.6983538557392164E-002 -6.1586851079293604E-002 0.0000000000000000 1.2571362156297561E-002 -1.0057079037935080E-002 5.2799710137025543E-002 In SUPER-cell, number of atoms: 63 27 90 total: 180 POSCAR_STRCT atoms = 180 Accepted radius = 11 with 180 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps ['C', 'N', 'Zr'] elements: ['C', 'N', 'Zr'] counts: [63, 27, 90] 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 = -8267.191160 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 19859.531800 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 5597.492430 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -8267.192320 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -1351.901457 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 = 19218.950050 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -36429.321000 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -10621.372280 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 19218.945750 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 3645.040937 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00125 ============================== Iteration 1 Current scale = 1.00125 Pressure = 27012.288300 New scale = 1.01125 ============================== Iteration 2 Current scale = 1.01125 Pressure = -25029.919900 Step reduced to 0.005 New scale = 1.00625 ============================== Iteration 3 Current scale = 1.00625 Pressure = -39.236721 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 = 23203.837710 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -28461.498400 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = -3547.923628 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/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 = 6623.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6620.1850655976668 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 = 41109.786120 New scale = 1.0212500000000002 ============================== Iteration 2 Current scale = 1.0212500000000002 Pressure = -9175.649822 Step reduced to 0.005 New scale = 1.0162500000000003 ============================== Iteration 3 Current scale = 1.0162500000000003 Pressure = 14401.468300 Step reduced to 0.0025 New scale = 1.0187500000000003 ============================== Iteration 4 Current scale = 1.0187500000000003 Pressure = 3406.062160 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/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 = 9724.56 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9716.5540559899146 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: 1.0187500000000003 ============================== Iteration 1 Current scale = 1.0187500000000003 Pressure = 48243.719110 New scale = 1.0287500000000003 ============================== Iteration 2 Current scale = 1.0287500000000003 Pressure = 9364.093640 New scale = 1.0387500000000003 ============================== Iteration 3 Current scale = 1.0387500000000003 Pressure = -30708.703460 Step reduced to 0.005 New scale = 1.0337500000000004 ============================== Iteration 4 Current scale = 1.0337500000000004 Pressure = -8143.369349 New scale = 1.0287500000000005 ============================== Iteration 5 Current scale = 1.0287500000000005 Pressure = 8119.534980 Step reduced to 0.0025 New scale = 1.0312500000000004 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/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 = 12760.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12787.381500939475 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: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = 43417.351000 New scale = 1.0412500000000005 ============================== Iteration 2 Current scale = 1.0412500000000005 Pressure = 845.382669 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/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 = 17735.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17730.271124366212 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: 1.0412500000000005 ============================== Iteration 1 Current scale = 1.0412500000000005 Pressure = -17812.913340 Step reduced to 0.005 New scale = 1.0362500000000006 ============================== Iteration 2 Current scale = 1.0362500000000006 Pressure = -9217.283690 New scale = 1.0312500000000007 ============================== Iteration 3 Current scale = 1.0312500000000007 Pressure = 22127.693600 Step reduced to 0.0025 New scale = 1.0337500000000006 ============================== Iteration 4 Current scale = 1.0337500000000006 Pressure = 10300.824200 New scale = 1.0362500000000006 ============================== Iteration 5 Current scale = 1.0362500000000006 Pressure = 5940.338700 New scale = 1.0387500000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/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 = 16660.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16722.003365833269 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: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = -1135.567191 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = 1041.540494 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0387500000000005 ============================== Iteration 1 Current scale = 1.0387500000000005 Pressure = 2709.926727 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: 1.0412500000000005 ============================== Iteration 1 Current scale = 1.0412500000000005 Pressure = 3225.799850 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0412500000000005 ============================== Iteration 1 Current scale = 1.0412500000000005 Pressure = 10152.366930 New scale = 1.0512500000000005 ============================== Iteration 2 Current scale = 1.0512500000000005 Pressure = -9586.686426 Step reduced to 0.005 New scale = 1.0462500000000006 ============================== Iteration 3 Current scale = 1.0462500000000006 Pressure = 3138.538911 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = 18184.242600 New scale = 1.0562500000000006 ============================== Iteration 2 Current scale = 1.0562500000000006 Pressure = -17358.047180 Step reduced to 0.005 New scale = 1.0512500000000007 ============================== Iteration 3 Current scale = 1.0512500000000007 Pressure = 1628.265755 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/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 = 4198.94 K Uncertainty = 106.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4198.7396227107383 106.20771826429944 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 4198.7396227107383 106.20771826429944 possibilities: current fit 0 4198.7396227107383 106.20771826429944 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 -9.736300 0.128886 999.883845 13.232483 1049.435357 -0.00000055 down 1.370e-08 1500/1 -9.667618 0.194402 1508.148400 13.401286 -442.094952 -0.00000075 down 2.080e-09 2000/1 -9.590277 0.254957 1977.928450 13.591072 1523.233136 0.00000111 up 8.170e-09 2800/1 -9.425724 0.357554 2773.866835 14.044180 -5535.292208 -0.00000129 down 1.860e-07 3600/1 -9.294166 0.462809 3590.419070 14.398914 -3843.077399 -0.00000415 down 4.740e-07 4000/1 -9.139929 0.517411 4014.014120 14.744655 7644.686725 0.00000578 up 4.880e-07 4000/2 -9.158326 0.508185 3942.442610 14.777895 -1869.081781 0.00000064 up 7.230e-08 4000/3 -9.129862 0.515321 3997.805455 14.827864 633.041594 0.00000192 up 1.470e-08 4000/4 -9.177135 0.518115 4019.474615 14.779975 -10774.627545 -0.00000388 down 3.530e-07 4400/1 -8.855269 0.555156 4306.837645 15.344095 27645.123000 0.00004081 up 3.190e-06 4400/2 -8.733794 0.555995 4313.345560 15.693791 27717.109900 0.00005496 up 6.340e-06 4400/3 -8.658391 0.551636 4279.531750 15.858168 34649.368650 0.00005441 up 2.760e-05 4400/4 -8.458942 0.567783 4404.792490 16.541990 39997.632600 0.00006309 up 1.070e-04 500/1 -9.803049 0.064524 500.568900 13.073295 628.960633 -0.00000005 down 2.760e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/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 = 4199.59 K Uncertainty = 106.60 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps/cost_table.out Collected 56 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 56 Total wall time = 19:02:41 Total seconds = 68561 Total GPU hours = 19.04 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 4199.585134604551 STD_LMP = 106.59958759007728 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.14980111 PBE_energy_eV_per_atom = -9.24748493 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.62903076 PBE_energy_eV_per_atom = -8.77368149 DH_LMP_raw_PBE = 0.52077035 eV/atom DH_LMP_PBE = 0.44804073 eV/atom DH_PBE = 0.40107382 eV/atom Cp_solid_PBE = 1.81824040e-04 eV/atom/K Cp_liquid_PBE = 1.81824040e-04 eV/atom/K Cp_avg_PBE = 1.81824040e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.47380343 eV/atom MT_PBE = 3759.35382348 K