======================================================================================================= 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: 4.5290631365999996 4.5290631365999996 -9.0581262732019994 -9.0581262732019994 -4.5290631366010006 -4.5290631365999996 -9.0581262732019994 9.0581262732010011 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.094 11.094 12.810 73.221 90.000 99.594 In UNIT-cell, number of atoms: 4 12 16 total: 32 Inverse Matrix is: 2.7599526928607100E-002 -5.5199053857226392E-002 -4.1399290392918266E-002 2.7599526928610139E-002 -5.5199053857232470E-002 6.8998817321534497E-002 -8.2798580785842638E-002 -5.5199053857217240E-002 1.3799763464305068E-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/6550d84b-9068-49af-8d3b-339367892406/Zr4Ta12C16/Dir_lammps ['Zr', 'Ta', 'C'] elements: ['Zr', '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 = -12526.6409 Pressure trial 2: scale=0.995 Pressure = 21901.1304 Pressure trial 3: scale=0.9974999999999999 Pressure = 4551.803543 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=0.9974999999999999 Pressure = 29479.4035 Pressure trial 2: scale=1.0074999999999998 Pressure = -42681.9674 Pressure trial 3: scale=1.0025 Pressure = -7562.86941 Pressure trial 4: scale=0.9974999999999999 Pressure = 29479.1705 Pressure trial 5: scale=0.9999999999999999 Pressure = 10821.414424 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=0.9999999999999999 Pressure = 46750.2816 Pressure trial 2: scale=1.0099999999999998 Pressure = -23409.35836 Pressure trial 3: scale=1.005 Pressure = 13843.52677 Pressure trial 4: scale=1.0074999999999998 Pressure = 1837.931635 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=1.0074999999999998 Pressure = 73238.7767 Pressure trial 2: scale=1.0174999999999998 Pressure = 5373.185296 Pressure trial 3: scale=1.0274999999999999 Pressure = -26139.080556 Pressure trial 4: scale=1.0225 Pressure = 1714.257495 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 6625.0269600168222 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=1.0225 Pressure = 76553.7853 Pressure trial 2: scale=1.0325 Pressure = 32803.5595 Pressure trial 3: scale=1.0425 Pressure = -4359.04916 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 9752.3936827050911 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=1.0425 Pressure = 28641.9852 Pressure trial 2: scale=1.0525 Pressure = -7728.259845 Pressure trial 3: scale=1.0475 Pressure = 8497.974167 Pressure trial 4: scale=1.05 Pressure = 798.477677 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 12783.196878463759 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=1.05 Pressure = 36212.0688 Pressure trial 2: scale=1.06 Pressure = -1384.701893 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 17721.954967956361 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=1.06 Pressure = -16991.01216 Pressure trial 2: scale=1.0550000000000002 Pressure = -1260.807295 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 17724.106997377130 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=1.05 Pressure = 2427.991255 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=1.05 Pressure = 5065.14976 Pressure trial 2: scale=1.06 Pressure = -34967.20373 Pressure trial 3: scale=1.0550000000000002 Pressure = -15935.31476 Pressure trial 4: scale=1.0500000000000003 Pressure = 1101.58815 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=1.0500000000000003 Pressure = 3476.63033 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=1.0550000000000002 Pressure = 3125.827407 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=1.0550000000000002 Pressure = -994.13123 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=1.0550000000000002 Pressure = 578.35665 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': 9, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3797.9651208054183 105.59073192017665 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 0 4 4 4400 0 1 1 current fit 1 3797.9651208054183 105.59073192017665 possibilities: current fit 0 3797.9651208054183 105.59073192017665 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 -10.674276 0.130111 1010.533286 11.906630 -266.736474 -0.00000103 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.581479 0.194263 1508.779095 12.110573 -3365.586188 0.00000031 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -10.478392 0.257587 2000.596755 12.187157 23474.397889 -0.00000641 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -10.341279 0.368615 2862.909890 12.532185 11689.788040 -0.00004396 down 1.79831423e-07 P1 (1) solid solid solid 9.89020026e-08 1.67622417e-07 Both original halves agree 11100 RESOLVED 3600/1 -9.957035 0.464673 3608.964150 13.585353 -16345.618535 -0.00001868 down 1.53183796e-06 P1 (1) solid solid solid 8.95844007e-08 2.71104620e-06 Both original halves agree 11100 RESOLVED 3600/2 -9.990222 0.475066 3689.681420 13.597269 -29554.664980 -0.00003118 down 1.16699574e-06 P1 (1) solid solid solid 0.00000000e+00 2.35425603e-06 Both original halves agree 11200 RESOLVED 3600/3 -9.936971 0.466933 3626.518915 13.585943 -11999.076997 -0.00001484 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 3600/4 -10.194575 0.464957 3611.172590 12.800600 21603.815765 -0.00002850 down 6.25174285e-08 P1 (1) solid solid solid 2.98465398e-08 0.00000000e+00 Both original halves agree 21400 RESOLVED 4000/1 -9.428696 0.512346 3979.222925 14.570705 22366.378050 0.00004584 up 3.53363340e-05 P1 (1) liquid liquid liquid 2.42498545e-05 4.64228135e-05 Both original halves agree 11100 RESOLVED 4000/2 -9.338455 0.513537 3988.476350 15.302014 -10196.338346 0.00002033 up 1.01494412e-04 P1 (1) liquid liquid liquid 7.23074053e-05 1.11956422e-04 Both original halves agree 21200 RESOLVED 4000/3 -9.326726 0.519205 4032.494945 15.333653 -12208.477070 0.00002347 up 8.76698682e-05 P1 (1) liquid liquid liquid 9.56138321e-05 7.41593668e-05 Both original halves agree 21300 RESOLVED 4000/4 -9.328146 0.511695 3974.170585 15.361508 -9496.263166 0.00002169 up 8.16134169e-05 P1 (1) liquid liquid liquid 6.81397343e-05 9.20333266e-05 Both original halves agree 21400 RESOLVED 4400/1 -9.312790 0.565733 4393.862960 15.061585 15226.475635 0.00003099 up 8.56748115e-05 P1 (1) liquid liquid liquid 3.76776268e-05 1.22428172e-04 Both original halves agree 11100 RESOLVED 500/1 -10.739583 0.065500 508.720392 11.767100 849.732488 -0.00000035 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 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/6550d84b-9068-49af-8d3b-339367892406/Zr4Ta12C16/Dir_lammps/cost_table.out Collected 50 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 50 Total wall time = 1:59:30 Total seconds = 7170 Total GPU hours = 1.99 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3797.9651208054183 STD_LMP = 105.59073192017665 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.03504941 PBE_energy_eV_per_atom = -10.09327766 N_solid_PBE = 4 SEM_lammps_solid_PBE = 4.58098439e-02 eV/atom SEM_PBE_solid = 4.48469625e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.34783096 PBE_energy_eV_per_atom = -9.44629994 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 2.25152246e-02 eV/atom SEM_PBE_liquid = 2.30206159e-02 eV/atom DH_LMP_raw_PBE = 0.68721846 eV/atom DH_LMP_PBE = 0.68721846 eV/atom DH_PBE = 0.64697771 eV/atom STD_DH_LMP_PBE = 5.10438747e-02 eV/atom STD_DH_PBE = 5.04103045e-02 eV/atom COV_DH_PBE_LMP = 2.57009739e-03 (eV/atom)^2 DH_raw_PBE = 0.64697771 eV/atom MT_PBE = 3575.57158170 K STD_PBE = 101.12451498 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3797.9651208054183 STD_LMP = 105.59073192017665 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.03504941 R2SCAN_energy_eV_per_atom = -26.09255563 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 4.58098439e-02 eV/atom SEM_R2SCAN_solid = 4.95748582e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.34783096 R2SCAN_energy_eV_per_atom = -25.39712707 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 2.25152246e-02 eV/atom SEM_R2SCAN_liquid = 2.40613546e-02 eV/atom DH_LMP_raw_R2SCAN = 0.68721846 eV/atom DH_LMP_R2SCAN = 0.68721846 eV/atom DH_R2SCAN = 0.69542856 eV/atom STD_DH_LMP_R2SCAN = 5.10438747e-02 eV/atom STD_DH_R2SCAN = 5.51054929e-02 eV/atom COV_DH_R2SCAN_LMP = 2.80981206e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.69542856 eV/atom MT_R2SCAN = 3843.33886306 K STD_R2SCAN = 109.38868329 K === DFT corrections end ===