======================================================================================================= 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: -4.6539248599340004 2.3269624299659997 11.634812149833001 -9.3078497198670007 2.3269624299670002 -2.3269624299670002 -2.3269624299670002 -9.3078497198670007 2.3269624299660001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.745 9.872 9.872 93.185 82.583 80.088 In UNIT-cell, number of atoms: 4 12 16 total: 32 Inverse Matrix is: -1.3429524945297432E-002 -9.4006674617053171E-002 -2.6859049890589091E-002 2.2382541575486099E-002 1.3429524945297429E-002 -9.8483182932156160E-002 7.6100641356670065E-002 -4.0288574835886527E-002 8.9530166301886663E-003 In SUPER-cell, number of atoms: 12 36 48 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/2f126e65-3bab-4dd3-9f77-e471980c0b3b/Zr4Hf12C16/Dir_lammps ['Zr', 'Hf', 'C'] elements: ['Zr', 'Hf', 'C'] counts: [12, 36, 48] solid atom IDs: 1:96 liquid atom IDs: 97:192 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = -4223.475375 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 15956.9244 Pressure trial 2: scale=1.01 Pressure = -41320.6855 Pressure trial 3: scale=1.0050000000000001 Pressure = -13716.99624 Pressure trial 4: scale=1.0000000000000002 Pressure = 15957.0209 Pressure trial 5: scale=1.0025000000000002 Pressure = 1041.428262 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.0025000000000002 Pressure = 41709.7661 Pressure trial 2: scale=1.0125000000000002 Pressure = -10955.62678 Pressure trial 3: scale=1.0075000000000003 Pressure = 7635.32124 Pressure trial 4: scale=1.0100000000000002 Pressure = -3762.886081 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.0100000000000002 Pressure = 65603.9559 Pressure trial 2: scale=1.0200000000000002 Pressure = 27024.55542 Pressure trial 3: scale=1.0300000000000002 Pressure = -11414.07005 Pressure trial 4: scale=1.0250000000000004 Pressure = 9593.8843 Pressure trial 5: scale=1.0275000000000003 Pressure = 5010.17718 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2044.9288524999999 6626.6518802857645 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0275000000000003 Pressure = 50354.28818 Pressure trial 2: scale=1.0375000000000003 Pressure = 14914.3235 Pressure trial 3: scale=1.0475000000000003 Pressure = -20190.10298 Pressure trial 4: scale=1.0425000000000004 Pressure = -1266.93261 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2859.9890240000004 9723.8418801593580 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0425000000000004 Pressure = 21663.0862 Pressure trial 2: scale=1.0525000000000004 Pressure = 3301.504411 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3687.3237335999997 12742.941431629730 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/1, step_param=1000 Pressure trial 1: scale=1.0525000000000004 Pressure = 28448.4232 Pressure trial 2: scale=1.0625000000000004 Pressure = 612.803172 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 3690.3093469999999 17704.438470915240 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/1, step_param=1000 Pressure trial 1: scale=1.0625000000000004 Pressure = -21447.20352 Pressure trial 2: scale=1.0575000000000006 Pressure = 7193.8701 Pressure trial 3: scale=1.0600000000000005 Pressure = -7159.43828 Pressure trial 4: scale=1.0587500000000005 Pressure = -9238.40828 Pressure trial 5: scale=1.0575000000000006 Pressure = -6284.34712 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 4146.5076458124995 16674.579396265133 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 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/2, step_param=1100 Pressure trial 1: scale=1.0575000000000006 Pressure = -2539.20443 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.0575000000000006 Pressure = 6754.9152 Pressure trial 2: scale=1.0675000000000006 Pressure = -23986.06755 Pressure trial 3: scale=1.0625000000000007 Pressure = -10247.64601 Pressure trial 4: scale=1.0575000000000008 Pressure = -2250.326914 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/4, step_param=1300 Pressure trial 1: scale=1.0575000000000008 Pressure = 4657.99347 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 4400, 4400, 4 Adaptive temp step = 100 4400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/2, step_param=1100 Pressure trial 1: scale=1.0625000000000004 Pressure = -5206.37783 Pressure trial 2: scale=1.0575000000000006 Pressure = 5888.664654 Pressure trial 3: scale=1.0600000000000005 Pressure = -3571.538655 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/3, step_param=1200 Pressure trial 1: scale=1.0600000000000005 Pressure = 6583.45281 Pressure trial 2: scale=1.0700000000000005 Pressure = -12420.330876 Pressure trial 3: scale=1.0650000000000006 Pressure = 1468.970659 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/4, step_param=1300 Pressure trial 1: scale=1.0650000000000006 Pressure = -2927.99497 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3992.9116500000000 2766.4594205748099 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 2 4 4400 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/2, step_param=1100 Pressure trial 1: scale=1.0525000000000004 Pressure = -2154.986544 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0525000000000004 Pressure = -337.74678 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0525000000000004 Pressure = 2151.76827 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 3600, 3600, 4 Adaptive temp step = 100 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 4007.3843454019075 144.92882633010566 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 2 2 4 4400 0 4 4 current fit 1 4007.3843454019075 144.92882633010566 possibilities: current fit 0 4007.3843454019075 144.92882633010566 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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check 1000/1 -10.187972 0.129701 1008.667784 13.012113 -70.310431 -0.00000053 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 7.12806133e-09 Both original halves agree 11100 RESOLVED 1500/1 -10.119122 0.192730 1498.830530 13.157141 339.400954 -0.00000412 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -10.036870 0.254307 1977.706660 13.164000 29940.535500 -0.00001091 down 4.36357192e-08 P1 (1) solid solid solid 0.00000000e+00 6.07662550e-08 Both original halves agree 11100 RESOLVED 2800/1 -9.885128 0.360821 2806.045120 13.594791 19622.964130 -0.00003511 down 9.24839549e-08 P1 (1) solid solid solid 5.60177785e-08 1.28950131e-07 Both original halves agree 11100 RESOLVED 3600/1 -9.645470 0.467877 3638.601375 14.504437 -23892.855450 -0.00004316 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/2 -9.570263 0.477789 3715.690110 14.732183 -22588.075575 -0.00003602 down 4.39708115e-07 P1 (1) solid solid solid 0.00000000e+00 1.31667402e-06 Both original halves agree 11200 RESOLVED 3600/3 -9.591862 0.469569 3651.760095 14.704956 -25367.219740 -0.00004163 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 3600/4 -9.640812 0.466564 3628.396240 14.568199 -30306.853950 -0.00005089 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 4000/1 -9.318572 0.514082 3997.933215 15.172071 -190.950054 -0.00000478 down 0.00000000e+00 P1 (1) solid solid solid 6.74908702e-08 0.00000000e+00 Both original halves agree 21100 RESOLVED 4000/2 -8.884551 0.509201 3959.978235 16.142243 15934.360340 0.00000785 up 3.77120996e-05 P1 (1) liquid liquid liquid 3.56255680e-05 3.55890620e-05 Both original halves agree 41200 RESOLVED 4000/3 -8.887261 0.520946 4051.315845 16.195659 11716.230985 0.00002244 up 6.92020725e-05 P1 (1) liquid liquid liquid 7.16502001e-05 6.14353935e-05 Both original halves agree 21300 RESOLVED 4000/4 -9.266867 0.515624 4009.924990 15.397029 -5195.578591 -0.00000527 down 1.25072205e-06 P1 (1) solid solid solid 1.16044274e-07 2.38539983e-06 Both original halves agree 11400 RESOLVED 4400/1 -8.807765 0.563095 4379.098580 16.285498 21718.124151 0.00004821 up 1.02894550e-04 P1 (1) liquid liquid liquid 1.03392003e-04 1.02397098e-04 Both original halves agree 11100 RESOLVED 4400/2 -8.735702 0.572932 4455.602605 17.434814 -13001.840939 0.00002245 up 1.03711763e-04 P1 (1) liquid liquid liquid 1.16508478e-04 9.09150475e-05 Both original halves agree 21200 RESOLVED 4400/3 -8.812662 0.556574 4328.387705 16.162742 30684.041550 0.00004895 up 7.28537778e-05 P1 (1) liquid liquid liquid 8.04616906e-05 6.52458650e-05 Both original halves agree 11300 RESOLVED 4400/4 -8.731812 0.557059 4332.155535 17.106502 973.457629 0.00002363 up 9.15841916e-05 P1 (1) liquid liquid liquid 1.01014681e-04 4.36658729e-05 Both original halves agree 21400 RESOLVED 500/1 -10.252821 0.064370 500.596053 12.863099 1106.206389 -0.00000023 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/2f126e65-3bab-4dd3-9f77-e471980c0b3b/Zr4Hf12C16/Dir_lammps/cost_table.out Collected 61 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 61 Total wall time = 2:20:59 Total seconds = 8459 Total GPU hours = 2.35 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 12 MT_LMP = 4007.3843454019075 STD_LMP = 144.92882633010566 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.53242569 PBE_energy_eV_per_atom = -10.63628276 N_solid_PBE = 6 SEM_lammps_solid_PBE = 7.38590097e-02 eV/atom SEM_PBE_solid = 6.64104229e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.81222075 PBE_energy_eV_per_atom = -9.97618562 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 2.05272242e-02 eV/atom SEM_PBE_liquid = 1.40376112e-02 eV/atom DH_LMP_raw_PBE = 0.72020495 eV/atom DH_LMP_PBE = 0.72020495 eV/atom DH_PBE = 0.66009714 eV/atom STD_DH_LMP_PBE = 7.66584649e-02 eV/atom STD_DH_PBE = 6.78778225e-02 eV/atom COV_DH_PBE_LMP = 5.18435830e-03 (eV/atom)^2 Cp_solid_PBE = 8.48780924e-04 eV/atom/K Cp_liquid_PBE = 2.08091146e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.66009714 eV/atom MT_PBE = 3672.93084027 K STD_PBE = 137.48332095 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 4007.3843454019075 STD_LMP = 144.92882633010566 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.53242569 R2SCAN_energy_eV_per_atom = -26.07781292 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 7.38590097e-02 eV/atom SEM_R2SCAN_solid = 7.40019238e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.81222075 R2SCAN_energy_eV_per_atom = -25.34787885 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 2.05272242e-02 eV/atom SEM_R2SCAN_liquid = 1.61208812e-02 eV/atom DH_LMP_raw_R2SCAN = 0.72020495 eV/atom DH_LMP_R2SCAN = 0.72020495 eV/atom DH_R2SCAN = 0.72993407 eV/atom STD_DH_LMP_R2SCAN = 7.66584649e-02 eV/atom STD_DH_R2SCAN = 7.57374909e-02 eV/atom COV_DH_R2SCAN_LMP = 5.78967248e-03 (eV/atom)^2 Cp_solid_R2SCAN = 8.48780924e-04 eV/atom/K Cp_liquid_R2SCAN = 2.08091146e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 533.33 K DH_raw_R2SCAN = 0.72993407 eV/atom MT_R2SCAN = 4061.51939536 K STD_R2SCAN = 150.71114554 K === DFT corrections end ===