======================================================================================================= 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: -9.5372403400000003 3.1400000000000000E-006 6.5214099499999998 4.7686219000000003 -8.2595213600000008 6.5214099499999998 4.7686184400000000 8.2595182200000004 6.5214099499999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.554 11.554 11.554 91.267 91.267 91.267 In UNIT-cell, number of atoms: 3 6 total: 9 Inverse Matrix is: -6.9901422518488479E-002 3.4950691328563738E-002 3.4950731189924741E-002 -1.4641221772655675E-008 -6.0536199712320563E-002 6.0536214353542339E-002 5.1113691040590603E-002 5.1113691040590596E-002 5.1113691040590596E-002 In SUPER-cell, number of atoms: 36 72 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/Dir_lammps ['Ta', 'Si'] elements: ['Ta', 'Si'] counts: [36, 72] 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 = -3543.645260 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 = 18022.467600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -28916.794200 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -5516.946120 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 18022.449900 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 5991.918440 New scale = 1.0050000000000001 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 = 20116.503700 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -26120.748500 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -4863.358990 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 = 32522.779500 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = -10682.096832 Step reduced to 0.005 New scale = 1.0150000000000003 ============================== Iteration 3 Current scale = 1.0150000000000003 Pressure = 8804.256172 Step reduced to 0.0025 New scale = 1.0175000000000003 ============================== Iteration 4 Current scale = 1.0175000000000003 Pressure = 73.838170 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/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 = 6616.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.0946906096478 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: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 45309.749200 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 8356.221440 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = -16038.509780 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 4 Current scale = 1.0325000000000004 Pressure = -3615.980840 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/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 = 9719.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9734.5128180541851 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 36172.573310 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 1047.282090 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/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 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14272.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14302.306536382494 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 21111.714400 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -14060.844010 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = 4593.055900 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14383.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14361.692808177369 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -4886.984980 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 364.998315 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -1947.572410 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 12600.069710 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = -29283.425850 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = -10244.986780 New scale = 1.0375000000000008 ============================== Iteration 4 Current scale = 1.0375000000000008 Pressure = -52.898463 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = -1672.115633 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 5424.654750 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = -5535.093317 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 3 Current scale = 1.0425000000000009 Pressure = -19895.015860 New scale = 1.037500000000001 ============================== Iteration 4 Current scale = 1.037500000000001 Pressure = 2064.872790 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.59 K Uncertainty = 106.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2997.9758681824760 106.65685828026490 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 4 4 3600 0 1 1 current fit 1 2997.9758681824760 106.65685828026490 possibilities: current fit 0 2997.9758681824760 106.65685828026490 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 -7.912482 0.127463 990.680080 15.072211 -2012.291412 0.00000081 up 3.870e-09 P6_222 (180) 1500/1 -7.842155 0.195393 1518.659715 15.301579 -2356.660265 -0.00000008 down 9.130e-09 P1 (1) 2000/1 -7.762047 0.256335 1992.318435 15.507266 4418.415010 0.00000002 up 1.830e-08 P1 (1) 2800/1 -7.613167 0.357140 2775.803675 15.957957 10913.902290 -0.00000172 down 1.550e-09 P1 (1) 2800/2 -7.579782 0.357474 2778.404130 16.106412 6271.305986 -0.00000381 down 1.060e-07 P1 (1) 2800/3 -7.605552 0.359236 2792.096075 16.026832 5740.126014 -0.00000596 down 7.450e-08 P1 (1) 2800/4 -7.580105 0.361030 2806.042260 16.136791 4635.141878 -0.00000476 down 9.150e-09 P1 (1) 3200/1 -7.046336 0.410945 3193.998760 18.972758 -4505.186360 0.00002369 up 8.740e-05 P1 (1) 3200/2 -7.243182 0.395209 3071.693155 17.023174 43864.934250 0.00004276 up 2.750e-05 P1 (1) 3200/3 -7.068508 0.404141 3141.110040 18.624897 8364.939915 0.00002998 up 8.930e-05 P1 (1) 3200/4 -7.061833 0.407794 3169.503250 18.749823 4738.963915 0.00002980 up 8.210e-05 P1 (1) 3600/1 -6.992676 0.460352 3578.002930 19.248581 -627.198165 0.00001886 up 1.500e-04 P1 (1) 500/1 -7.984126 0.064483 501.185455 14.834543 1141.559337 -0.00000002 down 9.030e-09 P6_222 (180) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 4 | 0 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2997.52 K Uncertainty = 106.90 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/Dir_lammps/cost_table.out Collected 47 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 47 Total wall time = 14:20:57 Total seconds = 51657 Total GPU hours = 14.35 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2997.5208644555682 STD_LMP = 106.90390240844845 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.58867442 PBE_energy_eV_per_atom = -7.58428494 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.07732419 PBE_energy_eV_per_atom = -7.11437054 DH_LMP_raw_PBE = 0.51135023 eV/atom DH_LMP_PBE = 0.41870903 eV/atom DH_PBE = 0.37727320 eV/atom Cp_solid_PBE = 1.73088799e-04 eV/atom/K Cp_liquid_PBE = 2.90117188e-04 eV/atom/K Cp_avg_PBE = 2.31602993e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.46991439 eV/atom MT_PBE = 2700.88340298 K