======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -10.657164180000001 -7.9188089700000006 8.2294698799999999 0.0000000000000000 7.9188180300000006 8.2294699300000005 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.657 11.421 11.421 87.796 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 0.0000000000000000 -6.3140772480489937E-002 6.3140772096863931E-002 0.0000000000000000 6.0757289570244725E-002 6.0757220057213679E-002 -9.3833592418203687E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 45 90 total: 135 POSCAR_STRCT atoms = 135 Accepted radius = 11 with 135 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/ad1f993f-b04b-4cc2-bc75-ee04b4351c8f/ZrB2/Dir_lammps ['Zr', 'B'] elements: ['Zr', 'B'] counts: [45, 90] solid atom IDs: 1:135 liquid atom IDs: 136:270 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 = -3608.59015 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 = 23149.954 Pressure trial 2: scale=1.01 Pressure = -35913.3297 Pressure trial 3: scale=1.0050000000000001 Pressure = -7457.50082 Pressure trial 4: scale=1.0000000000000002 Pressure = 23149.9513 Pressure trial 5: scale=1.0025000000000002 Pressure = 7455.21167 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 = 37317.8071 Pressure trial 2: scale=1.0125000000000002 Pressure = -21224.27788 Pressure trial 3: scale=1.0075000000000003 Pressure = 5984.0903 Pressure trial 4: scale=1.0100000000000002 Pressure = -7538.93595 Pressure trial 5: scale=1.0087500000000003 Pressure = -702.898738 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=1.0087500000000003 Pressure = 94344.144 Pressure trial 2: scale=1.0187500000000003 Pressure = 25861.49597 Pressure trial 3: scale=1.0287500000000003 Pressure = 6704.29303 Pressure trial 4: scale=1.0387500000000003 Pressure = -45688.9314 Pressure trial 5: scale=1.0337500000000004 Pressure = -25816.56912 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 6620.5829679673734 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=1.0337500000000004 Pressure = 71119.5962 Pressure trial 2: scale=1.0437500000000004 Pressure = 23507.5259 Pressure trial 3: scale=1.0537500000000004 Pressure = -11894.35011 Pressure trial 4: scale=1.0487500000000005 Pressure = 1165.857 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 9713.5227013647745 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=1.0487500000000005 Pressure = 44174.8541 Pressure trial 2: scale=1.0587500000000005 Pressure = 1632.45031 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 14259.946899469318 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=1.0587500000000005 Pressure = -12717.368195 Pressure trial 2: scale=1.0537500000000006 Pressure = 11443.4329 Pressure trial 3: scale=1.0562500000000006 Pressure = 2340.595355 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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': 6, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3278.7642790000000 13770.946286212233 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 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=1.0562500000000006 Pressure = 205.856824 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/3, step_param=1200 Pressure trial 1: scale=1.0562500000000006 Pressure = -2444.61589 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/4, step_param=1300 Pressure trial 1: scale=1.0562500000000006 Pressure = 4223.18639 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 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=1.0587500000000005 Pressure = 10322.30393 Pressure trial 2: scale=1.0687500000000005 Pressure = -16327.025096 Pressure trial 3: scale=1.0637500000000006 Pressure = -7774.67153 Pressure trial 4: scale=1.0587500000000007 Pressure = -2980.88227 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0587500000000007 Pressure = 7527.805628 Pressure trial 2: scale=1.0687500000000008 Pressure = -21415.81302 Pressure trial 3: scale=1.0637500000000009 Pressure = 5296.15397 Pressure trial 4: scale=1.0662500000000008 Pressure = -10787.59359 Pressure trial 5: scale=1.0650000000000008 Pressure = -2191.83985 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0650000000000008 Pressure = -10890.216612 Pressure trial 2: scale=1.060000000000001 Pressure = 8104.54812 Pressure trial 3: scale=1.0625000000000009 Pressure = -1425.27256 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 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': 9, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3399.3235160534732 107.28071052123143 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 0 4 4 current fit 1 3399.3235160534732 107.28071052123143 possibilities: current fit 0 3399.3235160534732 107.28071052123143 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 -8.153415 0.126988 986.073180 10.554002 4826.678830 0.00000018 up 0.00000000e+00 solid solid solid 0.00000000e+00 1.91556501e-09 Both original halves agree 11100 RESOLVED 1500/1 -8.083036 0.193348 1501.369040 10.721201 116.875116 -0.00000026 down 0.00000000e+00 solid solid solid 0.00000000e+00 1.65263346e-08 Both original halves agree 11100 RESOLVED 2000/1 -8.018554 0.257876 2002.431580 10.719288 29885.734800 -0.00001838 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -7.697487 0.364940 2833.790705 11.625855 -21937.415150 -0.00001311 down 1.11576147e-06 solid solid solid 0.00000000e+00 2.26649995e-06 Both original halves agree 21100 RESOLVED 3200/1 -7.729824 0.409555 3180.235270 11.569183 -17042.521105 -0.00000620 down 0.00000000e+00 solid solid solid 1.88141999e-09 0.00000000e+00 Both original halves agree 71100 RESOLVED 3200/2 -7.757740 0.413589 3211.556600 11.372484 9972.459625 -0.00001285 down 0.00000000e+00 solid solid solid 1.84695168e-08 0.00000000e+00 Both original halves agree 41200 RESOLVED 3200/3 -7.711258 0.413308 3209.374925 11.521695 -3036.723943 -0.00000816 down 3.43230440e-07 solid solid solid 0.00000000e+00 7.15459230e-07 Both original halves agree 41300 RESOLVED 3200/4 -7.729179 0.413494 3210.820775 11.436337 428.055280 -0.00001420 down 6.44542330e-07 solid solid solid 6.50816480e-08 1.22400301e-06 Both original halves agree 31400 RESOLVED 3600/1 -7.013915 0.459070 3564.720215 13.156750 34990.993950 0.00001756 up 4.05754422e-05 liquid liquid liquid 3.02195482e-05 5.09313361e-05 Both original halves agree 21100 RESOLVED 3600/2 -6.937634 0.464914 3610.104375 13.947131 -5108.583520 0.00001106 up 7.65916367e-05 liquid liquid liquid 6.99624072e-05 8.32208663e-05 Both original halves agree 41200 RESOLVED 3600/3 -7.009334 0.452737 3515.547500 13.237276 27910.861235 0.00001709 up 6.12514940e-05 liquid liquid liquid 4.69985780e-05 7.55044099e-05 Both original halves agree 21300 RESOLVED 3600/4 -6.988097 0.461922 3586.872145 13.464220 14136.834701 0.00001658 up 5.99055560e-05 liquid liquid liquid 5.19747703e-05 6.78363417e-05 Both original halves agree 21400 RESOLVED 500/1 -8.223520 0.064854 503.595411 10.419137 1519.815560 -0.00000013 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 13 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/ad1f993f-b04b-4cc2-bc75-ee04b4351c8f/ZrB2/Dir_lammps/cost_table.out Collected 53 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 53 Total wall time = 31:59:30 Total seconds = 115170 Total GPU hours = 31.99 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3399.323516053473 STD_LMP = 107.28071052123143 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.74165250 PBE_energy_eV_per_atom = -7.77967218 N_solid_PBE = 4 SEM_lammps_solid_PBE = 5.08175739e-03 eV/atom SEM_PBE_solid = 5.22970576e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.97000833 PBE_energy_eV_per_atom = -7.04345282 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 7.00315356e-03 eV/atom SEM_PBE_liquid = 6.16190854e-03 eV/atom DH_LMP_raw_PBE = 0.77164417 eV/atom DH_LMP_PBE = 0.77164417 eV/atom DH_PBE = 0.73621936 eV/atom STD_DH_LMP_PBE = 8.65265381e-03 eV/atom STD_DH_PBE = 8.08201331e-03 eV/atom COV_DH_PBE_LMP = 6.93543024e-05 (eV/atom)^2 DH_raw_PBE = 0.73621936 eV/atom MT_PBE = 3243.26663222 K STD_PBE = 102.46273673 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3399.323516053473 STD_LMP = 107.28071052123143 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.74165250 R2SCAN_energy_eV_per_atom = -12.98787479 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 5.08175739e-03 eV/atom SEM_R2SCAN_solid = 5.37680705e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.97000833 R2SCAN_energy_eV_per_atom = -12.22610747 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 7.00315356e-03 eV/atom SEM_R2SCAN_liquid = 6.55646307e-03 eV/atom DH_LMP_raw_R2SCAN = 0.77164417 eV/atom DH_LMP_R2SCAN = 0.77164417 eV/atom DH_R2SCAN = 0.76176732 eV/atom STD_DH_LMP_R2SCAN = 8.65265381e-03 eV/atom STD_DH_R2SCAN = 8.47922533e-03 eV/atom COV_DH_R2SCAN_LMP = 7.28100006e-05 (eV/atom)^2 DH_raw_R2SCAN = 0.76176732 eV/atom MT_R2SCAN = 3355.81306928 K STD_R2SCAN = 106.00876119 K === DFT corrections end ===