======================================================================================================= 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: -8.9626410300000003 0.0000000000000000 6.0355440199999997 4.4813205299999996 -7.7618727000000005 6.0355440199999997 4.4813205000000007 7.7618727000000005 6.0355440199999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.805 10.805 10.805 91.834 91.834 91.834 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -7.4382836982445411E-002 3.7191418491222705E-002 3.7191418491222705E-002 -1.4374656038427655E-010 -6.4417443929752766E-002 6.4417444073499336E-002 5.5228382433922404E-002 5.5228382433922391E-002 5.5228382433922391E-002 In SUPER-cell, number of atoms: 54 108 total: 162 POSCAR_STRCT atoms = 162 Accepted radius = 11 with 162 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/73588742-c285-42cf-ade3-6e4c299f65be/VB2/Dir_lammps ['V', 'B'] elements: ['V', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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 = 5751.19474 Pressure trial 2: scale=1.01 Pressure = -61356.2931 Pressure trial 3: scale=1.0050000000000001 Pressure = -28684.9457 Pressure trial 4: scale=1.0000000000000002 Pressure = 5751.179552 Pressure trial 5: scale=1.0025000000000002 Pressure = -11710.655 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=1.0025000000000002 Pressure = 19730.7144 Pressure trial 2: scale=1.0125000000000002 Pressure = -49752.6697 Pressure trial 3: scale=1.0075000000000003 Pressure = -15734.81727 Pressure trial 4: scale=1.0025000000000004 Pressure = 19730.0267 Pressure trial 5: scale=1.0050000000000003 Pressure = 1591.217585 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=1.0050000000000003 Pressure = 88426.5904 Pressure trial 2: scale=1.0150000000000003 Pressure = 39467.4841 Pressure trial 3: scale=1.0250000000000004 Pressure = -17244.578158 Pressure trial 4: scale=1.0200000000000005 Pressure = 22108.2319 Pressure trial 5: scale=1.0225000000000004 Pressure = 10860.53645 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=1.0225000000000004 Pressure = 74348.0621 Pressure trial 2: scale=1.0325000000000004 Pressure = 13533.03093 Pressure trial 3: scale=1.0425000000000004 Pressure = -28592.82005 Pressure trial 4: scale=1.0375000000000005 Pressure = -6562.88517 Pressure trial 5: scale=1.0325000000000006 Pressure = 27651.69652 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 6643.1657516967798 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=1.0325000000000006 Pressure = 80278.9687 Pressure trial 2: scale=1.0425000000000006 Pressure = 22711.2519 Pressure trial 3: scale=1.0525000000000007 Pressure = -14907.105369 Pressure trial 4: scale=1.0475000000000008 Pressure = -3118.709984 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 9777.2129741897661 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=1.0475000000000008 Pressure = 54603.0322 Pressure trial 2: scale=1.0575000000000008 Pressure = 7135.4856 Pressure trial 3: scale=1.0675000000000008 Pressure = -25461.91783 Pressure trial 4: scale=1.0625000000000009 Pressure = -13800.98708 Pressure trial 5: scale=1.057500000000001 Pressure = 14268.25824 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 3600 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 5, '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: 2891.4451080000003 14298.963811894448 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/1, step_param=1000 Pressure trial 1: scale=1.0475000000000008 Pressure = 28469.7897 Pressure trial 2: scale=1.0575000000000008 Pressure = -838.557515 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2889.2136659999996 14375.822136986404 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 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/2, step_param=1100 Pressure trial 1: scale=1.0475000000000008 Pressure = 3141.93259 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0475000000000008 Pressure = 11437.907951 Pressure trial 2: scale=1.0575000000000008 Pressure = -27643.2259 Pressure trial 3: scale=1.0525000000000009 Pressure = -17935.687994 Pressure trial 4: scale=1.047500000000001 Pressure = 13597.67375 Pressure trial 5: scale=1.050000000000001 Pressure = 469.627321 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.050000000000001 Pressure = 4826.79326 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 3200, 3200, 4 Adaptive temp step = 100 3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/2, step_param=1100 Pressure trial 1: scale=1.0575000000000008 Pressure = -16155.71436 Pressure trial 2: scale=1.0525000000000009 Pressure = 11231.70438 Pressure trial 3: scale=1.0550000000000008 Pressure = -2280.85213 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/3, step_param=1200 Pressure trial 1: scale=1.0550000000000008 Pressure = 166.1344 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/4, step_param=1300 Pressure trial 1: scale=1.0550000000000008 Pressure = 2881.989073 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2997.5581380056387 106.85660138318684 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 2997.5581380056387 106.85660138318684 possibilities: current fit 0 2997.5581380056387 106.85660138318684 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 -8.088502 0.130077 1009.437208 8.087998 1774.863208 -0.00000038 down 0.00000000e+00 P1 (1) solid solid solid 9.96684800e-10 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -7.977529 0.191519 1486.239660 8.172788 28182.750700 -0.00000870 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -7.791783 0.260927 2024.866650 8.516704 13698.763545 -0.00001405 down 7.28434272e-07 P1 (1) solid solid solid 0.00000000e+00 1.44088228e-06 Both original halves agree 11100 RESOLVED 2800/1 -7.759999 0.358021 2778.349425 8.688815 -5684.948456 -0.00000527 down 5.84625448e-08 P1 (1) solid solid solid 0.00000000e+00 1.43034774e-07 Both original halves agree 71100 RESOLVED 2800/2 -7.748976 0.363894 2823.922500 8.679797 683.933773 -0.00000760 down 9.76655539e-08 P1 (1) solid solid solid 0.00000000e+00 1.94596472e-07 Both original halves agree 41200 RESOLVED 2800/3 -7.734369 0.360165 2794.986930 8.631313 16499.619765 -0.00001155 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 31300 RESOLVED 2800/4 -7.769483 0.362180 2810.621425 8.636608 1714.982745 -0.00000719 down 0.00000000e+00 P1 (1) solid solid solid 1.11578231e-08 0.00000000e+00 Both original halves agree 51400 RESOLVED 3200/1 -7.094887 0.413818 3211.344085 9.908507 6615.915115 0.00001971 up 7.48119650e-05 P1 (1) liquid liquid liquid 8.64934721e-05 6.31304580e-05 Both original halves agree 11100 RESOLVED 3200/2 -7.115209 0.409886 3180.831115 9.721354 24553.731735 0.00003814 up 8.84512402e-05 P1 (1) liquid liquid liquid 9.31178242e-05 8.37846563e-05 Both original halves agree 11200 RESOLVED 3200/3 -7.094689 0.408963 3173.670420 9.849397 15305.997180 0.00003219 up 9.05158438e-05 P1 (1) liquid liquid liquid 6.70571663e-05 1.13974521e-04 Both original halves agree 11300 RESOLVED 3200/4 -7.101728 0.412208 3198.851035 9.786019 23363.855915 0.00003156 up 8.69640537e-05 P1 (1) liquid liquid liquid 8.36999785e-05 9.02281289e-05 Both original halves agree 11400 RESOLVED 3600/1 -6.996167 0.464288 3603.010770 10.232434 8388.794900 0.00001529 up 1.22209985e-04 P1 (1) liquid liquid liquid 1.22052646e-04 1.22367323e-04 Both original halves agree 11100 RESOLVED 500/1 -8.155710 0.063957 496.325340 7.957448 6312.091940 0.00000016 up 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 13 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/73588742-c285-42cf-ade3-6e4c299f65be/VB2/Dir_lammps/cost_table.out Collected 56 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 56 Total wall time = 4:43:06 Total seconds = 16986 Total GPU hours = 4.72 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2997.5581380056387 STD_LMP = 106.85660138318684 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.76213341 PBE_energy_eV_per_atom = -7.78759718 N_solid_PBE = 4 SEM_lammps_solid_PBE = 9.31921383e-03 eV/atom SEM_PBE_solid = 9.64429568e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.08814059 PBE_energy_eV_per_atom = -7.10694468 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 4.56338024e-03 eV/atom SEM_PBE_liquid = 5.40797761e-03 eV/atom DH_LMP_raw_PBE = 0.67399282 eV/atom DH_LMP_PBE = 0.67399282 eV/atom DH_PBE = 0.68065250 eV/atom STD_DH_LMP_PBE = 1.03765209e-02 eV/atom STD_DH_PBE = 1.10570639e-02 eV/atom COV_DH_PBE_LMP = 1.14080220e-04 (eV/atom)^2 DH_raw_PBE = 0.68065250 eV/atom MT_PBE = 3027.17681762 K STD_PBE = 108.06395009 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2997.5581380056387 STD_LMP = 106.85660138318684 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.76213341 R2SCAN_energy_eV_per_atom = -9.93881033 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 9.31921383e-03 eV/atom SEM_R2SCAN_solid = 9.47373922e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.08814059 R2SCAN_energy_eV_per_atom = -9.23650758 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 4.56338024e-03 eV/atom SEM_R2SCAN_liquid = 5.42787954e-03 eV/atom DH_LMP_raw_R2SCAN = 0.67399282 eV/atom DH_LMP_R2SCAN = 0.67399282 eV/atom DH_R2SCAN = 0.70230275 eV/atom STD_DH_LMP_R2SCAN = 1.03765209e-02 eV/atom STD_DH_R2SCAN = 1.09184986e-02 eV/atom COV_DH_R2SCAN_LMP = 1.12571472e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.70230275 eV/atom MT_R2SCAN = 3123.46546587 K STD_R2SCAN = 111.47997031 K === DFT corrections end ===