======================================================================================================= 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: 4.5094159625160000 4.5094159625160000 -9.0188319250340001 -9.0188319250330000 -4.5094159625170001 -4.5094159625160000 -9.0188319250330000 9.0188319250330000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.046 11.046 12.755 73.221 90.000 99.594 In UNIT-cell, number of atoms: 4 12 16 total: 32 Inverse Matrix is: 2.7719775917549729E-002 -5.5439551835111754E-002 -4.1579663876332280E-002 2.7719775917549729E-002 -5.5439551835111754E-002 6.9299439793885087E-002 -8.3159327752661480E-002 -5.5439551835099458E-002 1.3859887958773329E-002 In SUPER-cell, number of atoms: 16 48 64 total: 128 POSCAR_STRCT atoms = 128 Accepted radius = 11 with 128 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/f4180e34-3bf3-4966-9f8a-89010a2943c3/Hf4Ta12C16/Dir_lammps ['Hf', 'Ta', 'C'] elements: ['Hf', 'Ta', 'C'] counts: [16, 48, 64] solid atom IDs: 1:128 liquid atom IDs: 129:256 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 = -10906.24225 Pressure trial 2: scale=0.995 Pressure = 23191.7645 Pressure trial 3: scale=0.9974999999999999 Pressure = 5940.434286 Pressure trial 4: scale=0.9999999999999999 Pressure = -10906.26648 Pressure trial 5: scale=0.9987499999999999 Pressure = -2478.823086 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=0.9987499999999999 Pressure = 21234.7813 Pressure trial 2: scale=1.0087499999999998 Pressure = -48930.921 Pressure trial 3: scale=1.00375 Pressure = -14968.4834 Pressure trial 4: scale=0.9987499999999999 Pressure = 21229.0352 Pressure trial 5: scale=1.00125 Pressure = 3408.732449 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=1.00125 Pressure = 32494.0788 Pressure trial 2: scale=1.01125 Pressure = -36573.6433 Pressure trial 3: scale=1.00625 Pressure = -2451.59045 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=1.00625 Pressure = 113285.489 Pressure trial 2: scale=1.01625 Pressure = 21216.222833 Pressure trial 3: scale=1.02625 Pressure = -14911.59607 Pressure trial 4: scale=1.0212500000000002 Pressure = 4595.082005 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 6631.1772160752516 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=1.0212500000000002 Pressure = 94690.0748 Pressure trial 2: scale=1.0312500000000002 Pressure = 34908.6967 Pressure trial 3: scale=1.0412500000000002 Pressure = -3489.062293 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 9737.0582158188590 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=1.0412500000000002 Pressure = 29471.2469 Pressure trial 2: scale=1.0512500000000002 Pressure = -15721.68642 Pressure trial 3: scale=1.0462500000000003 Pressure = 16791.2324 Pressure trial 4: scale=1.0487500000000003 Pressure = -3400.371419 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 12721.917535266721 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=1.0487500000000003 Pressure = 36271.2699 Pressure trial 2: scale=1.0587500000000003 Pressure = 6318.80716 Pressure trial 3: scale=1.0687500000000003 Pressure = -29412.41124 Pressure trial 4: scale=1.0637500000000004 Pressure = -16622.777901 Pressure trial 5: scale=1.0587500000000005 Pressure = 2579.84364 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 17712.727919370882 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=1.0587500000000005 Pressure = -11696.838755 Pressure trial 2: scale=1.0537500000000006 Pressure = -8980.715004 Pressure trial 3: scale=1.0487500000000007 Pressure = 26266.17965 Pressure trial 4: scale=1.0512500000000007 Pressure = 18065.98536 Pressure trial 5: scale=1.0537500000000006 Pressure = -1875.95088 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 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': 6, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3712.0509952000002 17773.458889297828 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 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 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=1.0487500000000003 Pressure = -8358.52788 Pressure trial 2: scale=1.0437500000000004 Pressure = 22959.555 Pressure trial 3: scale=1.0462500000000003 Pressure = 11820.499 Pressure trial 4: scale=1.0487500000000003 Pressure = 345.86954 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=1.0487500000000003 Pressure = 1061.84911 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=1.0487500000000003 Pressure = 10685.65884 Pressure trial 2: scale=1.0587500000000003 Pressure = -23372.115623 Pressure trial 3: scale=1.0537500000000004 Pressure = -9062.98369 Pressure trial 4: scale=1.0487500000000005 Pressure = 461.64552 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 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=1.0537500000000006 Pressure = 4619.17392 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=1.0537500000000006 Pressure = -3291.37092 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/4, step_param=1300 Pressure trial 1: scale=1.0537500000000006 Pressure = 13895.305851 Pressure trial 2: scale=1.0637500000000006 Pressure = -29537.22262 Pressure trial 3: scale=1.0587500000000007 Pressure = -19734.58268 Pressure trial 4: scale=1.0537500000000009 Pressure = -2572.18253 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 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': 10, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3988.5506708150733 12421.151821135798 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 1 3 4 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 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=1.0587500000000005 Pressure = -2510.06426 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=1.0587500000000005 Pressure = 4366.93857 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=1.0587500000000005 Pressure = 14117.462211 Pressure trial 2: scale=1.0687500000000005 Pressure = -27838.086902 Pressure trial 3: scale=1.0637500000000006 Pressure = -652.5315 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 4400, 4400, 4 Adaptive temp step = 100 4400 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': 10, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3917.0769219675444 116.81417518738859 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 1 3 4 4400 0 4 4 current fit 1 3917.0769219675444 116.81417518738859 possibilities: current fit 0 3917.0769219675444 116.81417518738859 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 -10.879827 0.128225 995.879784 11.783415 -527.207151 0.00000006 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.810310 0.191963 1490.912720 11.931902 -3410.348275 0.00000084 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -10.685693 0.256557 1992.591980 12.024849 29237.554191 -0.00000529 down 1.18428038e-10 P1 (1) solid solid solid 0.00000000e+00 5.66368680e-08 Both original halves agree 11100 RESOLVED 2800/1 -10.585343 0.363294 2821.584905 12.219100 32602.929320 -0.00003288 down 6.94062046e-08 P1 (1) solid solid solid 2.08026730e-08 1.18009736e-07 Both original halves agree 11100 RESOLVED 3600/1 -10.384047 0.462647 3593.225510 13.026743 -44985.392685 -0.00005977 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/2 -10.234225 0.468445 3638.263795 13.300144 -32750.992950 -0.00003422 down 0.00000000e+00 P1 (1) solid solid solid 2.41357029e-08 0.00000000e+00 Both original halves agree 11200 RESOLVED 3600/3 -10.237189 0.468893 3641.742865 13.378080 -42344.659550 -0.00003899 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 3600/4 -10.322162 0.472303 3668.223145 13.243449 -55922.594450 -0.00005455 down 0.00000000e+00 P1 (1) solid solid solid 7.25362506e-08 0.00000000e+00 Both original halves agree 11400 RESOLVED 4000/1 -9.532596 0.507211 3939.340810 14.842228 6665.178801 0.00002510 up 6.43016393e-05 P1 (1) liquid liquid liquid 4.67250449e-05 7.22513761e-05 Both original halves agree 21100 RESOLVED 4000/2 -9.516424 0.517781 4021.433240 15.055241 -6393.379349 0.00001505 up 6.02970462e-05 P1 (1) liquid liquid liquid 5.98951152e-05 6.06989773e-05 Both original halves agree 31200 RESOLVED 4000/3 -10.235761 0.522774 4060.213600 13.169565 -5745.843122 -0.00001896 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21300 RESOLVED 4000/4 -9.553822 0.509233 3955.047600 14.694639 7445.904590 0.00002175 up 5.69237066e-05 P1 (1) liquid liquid liquid 3.50269901e-05 7.54283098e-05 Both original halves agree 21400 RESOLVED 4400/1 -9.487666 0.566072 4396.496520 14.670789 23011.834590 0.00004530 up 7.45892686e-05 P1 (1) liquid liquid liquid 7.03804223e-05 7.87981149e-05 Both original halves agree 11100 RESOLVED 4400/2 -9.483632 0.555535 4314.662760 14.770539 11169.693901 0.00003961 up 6.64661512e-05 P1 (1) liquid liquid liquid 4.65574881e-05 7.04358418e-05 Both original halves agree 11200 RESOLVED 4400/3 -9.474407 0.563810 4378.927425 14.754856 19030.481355 0.00004353 up 5.36211041e-05 P1 (1) liquid liquid liquid 6.29345132e-05 4.43076950e-05 Both original halves agree 11300 RESOLVED 4400/4 -9.446881 0.556276 4320.417260 14.868075 15483.094883 0.00003511 up 9.67485940e-05 P1 (1) liquid liquid liquid 6.39296121e-05 1.25000557e-04 Both original halves agree 11400 RESOLVED 500/1 -10.945651 0.063916 496.414390 11.652271 317.692984 -0.00000000 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 2.00050253e-09 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/f4180e34-3bf3-4966-9f8a-89010a2943c3/Hf4Ta12C16/Dir_lammps/cost_table.out Collected 71 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 71 Total wall time = 2:38:14 Total seconds = 9494 Total GPU hours = 2.64 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3917.0769219675444 STD_LMP = 116.81417518738859 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.30346492 PBE_energy_eV_per_atom = -10.69819394 N_solid_PBE = 5 SEM_lammps_solid_PBE = 3.16025292e-02 eV/atom SEM_PBE_solid = 3.01928308e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.52995143 PBE_energy_eV_per_atom = -9.96576441 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 9.78086013e-03 eV/atom SEM_PBE_liquid = 1.51909421e-02 eV/atom DH_LMP_raw_PBE = 0.77351349 eV/atom DH_LMP_PBE = 0.77351349 eV/atom DH_PBE = 0.73242952 eV/atom STD_DH_LMP_PBE = 3.30814914e-02 eV/atom STD_DH_PBE = 3.37989904e-02 eV/atom COV_DH_PBE_LMP = 1.09505209e-03 (eV/atom)^2 Cp_solid_PBE = 1.26040283e-04 eV/atom/K Cp_liquid_PBE = 1.26040283e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.73242952 eV/atom MT_PBE = 3709.02747878 K STD_PBE = 116.24060301 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3917.0769219675444 STD_LMP = 116.81417518738859 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.30346492 R2SCAN_energy_eV_per_atom = -29.32341873 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 3.16025292e-02 eV/atom SEM_R2SCAN_solid = 3.21392382e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.52995143 R2SCAN_energy_eV_per_atom = -28.53240414 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 9.78086013e-03 eV/atom SEM_R2SCAN_liquid = 1.59083662e-02 eV/atom DH_LMP_raw_R2SCAN = 0.77351349 eV/atom DH_LMP_R2SCAN = 0.77351349 eV/atom DH_R2SCAN = 0.79101459 eV/atom STD_DH_LMP_R2SCAN = 3.30814914e-02 eV/atom STD_DH_R2SCAN = 3.58609362e-02 eV/atom COV_DH_R2SCAN_LMP = 1.16176398e-03 (eV/atom)^2 Cp_solid_R2SCAN = 1.26040283e-04 eV/atom/K Cp_liquid_R2SCAN = 1.26040283e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 320.00 K DH_raw_R2SCAN = 0.79101459 eV/atom MT_R2SCAN = 4005.70258314 K STD_R2SCAN = 125.15755971 K === DFT corrections end ===