======================================================================================================= 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: 5.6758074700000005 8.0268046500000008 6.5538585600000001 2.8379037500000006 -8.0268046500000008 8.1923232000000006 10.405647050000001 -2.6756015500000001 -4.9153939199999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.815 11.815 11.815 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.7372869476047149E-002 1.3347453384302554E-002 7.2076248275233790E-002 6.0403673237795004E-002 -5.8516058387380221E-002 -1.6988532995240373E-002 4.6236930543448136E-002 6.0108009706482578E-002 -4.1613237489103318E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/1f660e5c-efbc-4856-b3ca-43186b8fd16a/HfC/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = -5552.53516 Pressure trial 2: scale=0.995 Pressure = 23914.3026 Pressure trial 3: scale=0.9974999999999999 Pressure = 9060.96432 Pressure trial 4: scale=0.9999999999999999 Pressure = -5552.53531 Pressure trial 5: scale=0.9987499999999999 Pressure = 1742.469306 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 = 22777.1059 Pressure trial 2: scale=1.0087499999999998 Pressure = -37219.7894 Pressure trial 3: scale=1.00375 Pressure = -8164.99129 Pressure trial 4: scale=0.9987499999999999 Pressure = 22777.086 Pressure trial 5: scale=1.00125 Pressure = 6835.96777 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 = 32772.9768 Pressure trial 2: scale=1.01125 Pressure = -25360.5648 Pressure trial 3: scale=1.00625 Pressure = 1828.922871 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 = 59933.3306 Pressure trial 2: scale=1.01625 Pressure = 16866.789742 Pressure trial 3: scale=1.02625 Pressure = -36569.9368 Pressure trial 4: scale=1.0212500000000002 Pressure = -12347.60272 Pressure trial 5: scale=1.0162500000000003 Pressure = 13977.15968 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 6637.5076458339399 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=1.0162500000000003 Pressure = 113131.4388 Pressure trial 2: scale=1.0262500000000003 Pressure = 57408.49906 Pressure trial 3: scale=1.0362500000000003 Pressure = 15659.8274 Pressure trial 4: scale=1.0462500000000003 Pressure = -20317.75555 Pressure trial 5: scale=1.0412500000000005 Pressure = -6607.245951 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 9743.2949980944286 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=1.0412500000000005 Pressure = 31102.0235 Pressure trial 2: scale=1.0512500000000005 Pressure = 4009.04021 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 12750.618182795519 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=1.0512500000000005 Pressure = 36299.625 Pressure trial 2: scale=1.0612500000000005 Pressure = -3035.051447 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 17732.143349766739 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=1.0612500000000005 Pressure = -1282.111868 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 16719.130533539370 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=1.0612500000000005 Pressure = -11029.66317 Pressure trial 2: scale=1.0562500000000006 Pressure = 9870.60501 Pressure trial 3: scale=1.0587500000000005 Pressure = -1066.680415 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=1.0587500000000005 Pressure = -535.3882 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=1.0587500000000005 Pressure = 5149.67579 Pressure trial 2: scale=1.0687500000000005 Pressure = -31325.88454 Pressure trial 3: scale=1.0637500000000006 Pressure = -11861.87224 Pressure trial 4: scale=1.0587500000000007 Pressure = -3807.87102 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=1.0612500000000005 Pressure = 2494.512722 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=1.0612500000000005 Pressure = 6080.21803 Pressure trial 2: scale=1.0712500000000005 Pressure = -20087.41198 Pressure trial 3: scale=1.0662500000000006 Pressure = -2501.32175 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=1.0662500000000006 Pressure = -3292.5454 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 2733.6561631240761 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=1.0512500000000005 Pressure = -9561.886793 Pressure trial 2: scale=1.0462500000000006 Pressure = 11100.794526 Pressure trial 3: scale=1.0487500000000005 Pressure = 7501.76933 Pressure trial 4: scale=1.0512500000000005 Pressure = -8421.5335 Pressure trial 5: scale=1.0500000000000005 Pressure = 2202.13658 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=1.0500000000000005 Pressure = 5984.31429 Pressure trial 2: scale=1.0600000000000005 Pressure = -18975.653322 Pressure trial 3: scale=1.0550000000000006 Pressure = -3309.117401 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=1.0550000000000006 Pressure = -4089.923945 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: 4008.6494239654157 145.45714752325051 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 4008.6494239654157 145.45714752325051 possibilities: current fit 0 4008.6494239654157 145.45714752325051 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 -10.403574 0.128459 997.584255 12.834799 1299.823985 -0.00000035 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.334157 0.192936 1498.295935 13.000446 -795.995709 -0.00000058 down 2.20873231e-09 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -10.217939 0.255808 1986.541435 13.194108 10702.733357 -0.00000429 down 4.61663449e-08 solid solid solid 2.57260158e-08 4.67988002e-08 Both original halves agree 11100 RESOLVED 2800/1 -10.087925 0.366661 2847.396580 13.507114 8133.841098 -0.00003598 down 0.00000000e+00 solid solid solid 0.00000000e+00 8.22774072e-08 Both original halves agree 11100 RESOLVED 3600/1 -9.763186 0.475725 3694.364055 14.676661 -34011.848210 -0.00004121 down 2.81217686e-07 solid solid solid 2.56175540e-07 3.06259833e-07 Both original halves agree 11100 RESOLVED 3600/2 -9.689434 0.469256 3644.126325 14.876266 -31089.055100 -0.00003074 down 0.00000000e+00 solid solid solid 1.32709704e-07 0.00000000e+00 Both original halves agree 11200 RESOLVED 3600/3 -9.931207 0.467351 3629.333980 13.900150 7809.061645 -0.00003079 down 1.27092533e-07 solid solid solid 9.45681700e-08 1.59616896e-07 Both original halves agree 21300 RESOLVED 3600/4 -9.687575 0.463834 3602.023030 14.803412 -24009.005925 -0.00003511 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 4000/1 -9.670635 0.518140 4023.749710 14.758729 -14909.467250 -0.00002035 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21100 RESOLVED 4000/2 -9.090306 0.515951 4006.749720 16.099472 7995.826865 0.00001327 up 3.70423132e-05 liquid liquid liquid 2.22286469e-05 5.18559796e-05 Both original halves agree 31200 RESOLVED 4000/3 -9.038723 0.515204 4000.946980 16.428120 -426.507405 0.00002355 up 5.60821034e-05 liquid liquid liquid 5.73189224e-05 5.48452844e-05 Both original halves agree 21300 RESOLVED 4000/4 -9.825381 0.514169 3992.907455 14.287404 -6736.570085 -0.00002593 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED 4400/1 -9.053462 0.564859 4386.556030 16.026783 18282.174065 0.00003905 up 4.50486756e-05 liquid liquid liquid 3.04953617e-05 5.96019895e-05 Both original halves agree 11100 RESOLVED 4400/2 -8.942934 0.566013 4395.520130 17.044617 -6086.437600 0.00002521 up 8.76104448e-05 liquid liquid liquid 7.24367195e-05 1.02784170e-04 Both original halves agree 21200 RESOLVED 4400/3 -9.015052 0.562726 4369.994585 16.191018 17940.290601 0.00003052 up 6.64898958e-05 liquid liquid liquid 6.50754273e-05 6.79043643e-05 Both original halves agree 11300 RESOLVED 4400/4 -9.007744 0.562424 4367.649000 16.209323 24108.701280 0.00003706 up 6.65335222e-05 liquid liquid liquid 6.62988187e-05 6.67682256e-05 Both original halves agree 11400 RESOLVED 500/1 -10.469929 0.064367 499.856934 12.694259 1008.651756 -0.00000000 down 0.00000000e+00 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 /projects/bhin/hqj/sluschi_auto/1f660e5c-efbc-4856-b3ca-43186b8fd16a/HfC/Dir_lammps/cost_table.out Collected 67 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 67 Total wall time = 22:19:51 Total seconds = 80391 Total GPU hours = 22.33 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 12 MT_LMP = 4008.6494239654157 STD_LMP = 145.4571475232505 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.78829394 PBE_energy_eV_per_atom = -11.21921154 N_solid_PBE = 6 SEM_lammps_solid_PBE = 4.38057678e-02 eV/atom SEM_PBE_solid = 4.18898410e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.01823333 PBE_energy_eV_per_atom = -10.51365730 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 2.22715653e-02 eV/atom SEM_PBE_liquid = 1.76356150e-02 eV/atom DH_LMP_raw_PBE = 0.77006061 eV/atom DH_LMP_PBE = 0.77006061 eV/atom DH_PBE = 0.70555424 eV/atom STD_DH_LMP_PBE = 4.91423231e-02 eV/atom STD_DH_PBE = 4.54507833e-02 eV/atom COV_DH_PBE_LMP = 2.21933375e-03 (eV/atom)^2 Cp_solid_PBE = 8.13963068e-05 eV/atom/K Cp_liquid_PBE = 1.65115057e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.70555424 eV/atom MT_PBE = 3672.85326907 K STD_PBE = 135.91447973 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 4008.6494239654157 STD_LMP = 145.4571475232505 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.78829394 R2SCAN_energy_eV_per_atom = -29.28662281 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 4.38057678e-02 eV/atom SEM_R2SCAN_solid = 4.68284779e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.01823333 R2SCAN_energy_eV_per_atom = -28.50319022 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 2.22715653e-02 eV/atom SEM_R2SCAN_liquid = 1.97248077e-02 eV/atom DH_LMP_raw_R2SCAN = 0.77006061 eV/atom DH_LMP_R2SCAN = 0.77006061 eV/atom DH_R2SCAN = 0.78343259 eV/atom STD_DH_LMP_R2SCAN = 4.91423231e-02 eV/atom STD_DH_R2SCAN = 5.08131320e-02 eV/atom COV_DH_R2SCAN_LMP = 2.48218186e-03 (eV/atom)^2 Cp_solid_R2SCAN = 8.13963068e-05 eV/atom/K Cp_liquid_R2SCAN = 1.65115057e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 533.33 K DH_raw_R2SCAN = 0.78343259 eV/atom MT_R2SCAN = 4078.25902927 K STD_R2SCAN = 150.79215630 K === DFT corrections end ===