======================================================================================================= 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: -4.6932192081019997 2.3466096040510003 11.733048020255000 -9.3864384162039993 2.3466096040509998 -2.3466096040509998 -2.3466096040509998 -9.3864384162039993 2.3466096040509998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.853 9.956 9.956 93.185 82.583 80.088 In UNIT-cell, number of atoms: 4 12 16 total: 32 Inverse Matrix is: -1.3317085187946257E-002 -9.3219596315623807E-002 -2.6634170375892514E-002 2.2195141979910429E-002 1.3317085187946257E-002 -9.7658624711605885E-002 7.5463482731695466E-002 -3.9951255563838772E-002 8.8780567919641753E-003 In SUPER-cell, number of atoms: 12 36 48 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/a3b5de9e-e3a5-4308-9382-f48ef5e847ed/Hf4Zr12C16/Dir_lammps ['Hf', 'Zr', 'C'] elements: ['Hf', 'Zr', 'C'] counts: [12, 36, 48] solid atom IDs: 1:96 liquid atom IDs: 97:192 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 = -4605.99602 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 = 15671.8099 Pressure trial 2: scale=1.01 Pressure = -39130.2583 Pressure trial 3: scale=1.0050000000000001 Pressure = -12245.87149 Pressure trial 4: scale=1.0000000000000002 Pressure = 15672.0059 Pressure trial 5: scale=1.0025000000000002 Pressure = 1600.865872 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 = 35042.0835 Pressure trial 2: scale=1.0125000000000002 Pressure = -12760.93888 Pressure trial 3: scale=1.0075000000000003 Pressure = 14407.50505 Pressure trial 4: scale=1.0100000000000002 Pressure = -2903.21458 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=1.0100000000000002 Pressure = 87586.7197 Pressure trial 2: scale=1.0200000000000002 Pressure = 34373.84057 Pressure trial 3: scale=1.0300000000000002 Pressure = 8617.64683 Pressure trial 4: scale=1.0400000000000003 Pressure = -28439.2101 Pressure trial 5: scale=1.0350000000000004 Pressure = -8023.43164 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 6621.2247569140400 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=1.0350000000000004 Pressure = 21248.7884 Pressure trial 2: scale=1.0450000000000004 Pressure = 569.808636 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 9730.7229088423646 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=1.0450000000000004 Pressure = 34101.3231 Pressure trial 2: scale=1.0550000000000004 Pressure = -7035.12134 Pressure trial 3: scale=1.0500000000000005 Pressure = 6762.27521 Pressure trial 4: scale=1.0525000000000004 Pressure = 1678.84192 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 12761.455912219115 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=1.0525000000000004 Pressure = 31813.8076 Pressure trial 2: scale=1.0625000000000004 Pressure = -2802.37024 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 17724.421112715820 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=1.0625000000000004 Pressure = -8049.316592 Pressure trial 2: scale=1.0575000000000006 Pressure = 4655.841445 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 17722.272370311111 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=1.0525000000000004 Pressure = 6340.58552 Pressure trial 2: scale=1.0625000000000004 Pressure = -16969.15352 Pressure trial 3: scale=1.0575000000000006 Pressure = -12263.94902 Pressure trial 4: scale=1.0525000000000007 Pressure = 8689.37212 Pressure trial 5: scale=1.0550000000000006 Pressure = -10778.47358 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=1.0550000000000006 Pressure = -3868.284036 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 = -3910.52373 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=1.0575000000000006 Pressure = 10053.28212 Pressure trial 2: scale=1.0675000000000006 Pressure = -14173.55867 Pressure trial 3: scale=1.0625000000000007 Pressure = -3067.059893 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=1.0625000000000007 Pressure = -4647.84851 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=1.0625000000000007 Pressure = 432.25276 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: 3797.9814957139583 105.31839833142047 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 3797.9814957139583 105.31839833142047 possibilities: current fit 0 3797.9814957139583 105.31839833142047 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 -9.761287 0.127524 991.730180 13.336989 900.904187 -0.00000008 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -9.678852 0.194657 1513.813065 13.546606 -1666.535717 -0.00000022 down 4.33077085e-09 P1 (1) solid solid solid 3.13312334e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -9.534619 0.260719 2027.572945 13.771025 22960.039400 -0.00002332 down 2.46240980e-08 P1 (1) solid solid solid 6.33887190e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -9.391659 0.361806 2813.710175 14.386484 -14318.562045 -0.00004969 down 1.31109019e-08 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/1 -9.280946 0.460319 3579.827800 14.588371 -5153.600690 -0.00002282 down 0.00000000e+00 P1 (1) solid solid solid 1.14193812e-09 0.00000000e+00 Both original halves agree 21100 RESOLVED 3600/2 -8.874871 0.451253 3509.324390 15.590326 9989.735343 0.00000657 up 2.25565692e-08 P1 (1) solid solid solid 6.00551106e-07 0.00000000e+00 Both original halves agree 11200 RESOLVED 3600/3 -9.129429 0.469170 3648.661305 15.098102 -14912.170705 -0.00001094 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 31300 RESOLVED 3600/4 -9.156744 0.468803 3645.804170 15.107665 -23271.102215 -0.00001917 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED 4000/1 -8.575660 0.497461 3868.675290 16.355131 7431.825805 0.00003243 up 4.49300718e-05 P1 (1) liquid liquid liquid 3.27903442e-05 3.97597175e-05 Both original halves agree 11100 RESOLVED 4000/2 -8.552977 0.513032 3989.771815 16.344871 16793.229385 0.00003261 up 4.61057889e-05 P1 (1) liquid liquid liquid 3.31305842e-05 5.90809936e-05 Both original halves agree 11200 RESOLVED 4000/3 -8.520943 0.517702 4026.088405 16.360685 19381.579740 0.00004434 up 6.01429170e-05 P1 (1) liquid liquid liquid 5.48334172e-05 6.54524169e-05 Both original halves agree 11300 RESOLVED 4000/4 -8.467502 0.511757 3979.854665 17.201809 -4120.195083 0.00002141 up 5.78645813e-05 P1 (1) liquid liquid liquid 5.74503601e-05 3.52340353e-05 Both original halves agree 21400 RESOLVED 4400/1 -8.431650 0.556376 4326.845795 16.705309 25596.833715 0.00003759 up 1.27178908e-04 P1 (1) liquid liquid liquid 1.42553129e-04 8.41061957e-05 Both original halves agree 11100 RESOLVED 500/1 -9.827271 0.063091 490.646918 13.178569 1554.110389 0.00000052 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 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/a3b5de9e-e3a5-4308-9382-f48ef5e847ed/Hf4Zr12C16/Dir_lammps/cost_table.out Collected 51 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 51 Total wall time = 1:59:27 Total seconds = 7167 Total GPU hours = 1.99 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3797.9814957139583 STD_LMP = 105.31839833142047 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.11863281 PBE_energy_eV_per_atom = -9.54444507 N_solid_PBE = 4 SEM_lammps_solid_PBE = 1.00203925e-01 eV/atom SEM_PBE_solid = 9.59227148e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.49243659 PBE_energy_eV_per_atom = -8.97160315 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.88186445e-02 eV/atom SEM_PBE_liquid = 1.87736230e-02 eV/atom DH_LMP_raw_PBE = 0.62619622 eV/atom DH_LMP_PBE = 0.62619622 eV/atom DH_PBE = 0.57284192 eV/atom STD_DH_LMP_PBE = 1.01955716e-01 eV/atom STD_DH_PBE = 9.77426015e-02 eV/atom COV_DH_PBE_LMP = 9.96391790e-03 (eV/atom)^2 DH_raw_PBE = 0.57284192 eV/atom MT_PBE = 3474.37899534 K STD_PBE = 100.59585286 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3797.9814957139583 STD_LMP = 105.31839833142047 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.11863281 R2SCAN_energy_eV_per_atom = -19.74612487 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 1.00203925e-01 eV/atom SEM_R2SCAN_solid = 1.07075529e-01 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.49243659 R2SCAN_energy_eV_per_atom = -19.11090388 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.88186445e-02 eV/atom SEM_R2SCAN_liquid = 2.09194070e-02 eV/atom DH_LMP_raw_R2SCAN = 0.62619622 eV/atom DH_LMP_R2SCAN = 0.62619622 eV/atom DH_R2SCAN = 0.63522099 eV/atom STD_DH_LMP_R2SCAN = 1.01955716e-01 eV/atom STD_DH_R2SCAN = 1.09099910e-01 eV/atom COV_DH_R2SCAN_LMP = 1.11212748e-02 (eV/atom)^2 DH_raw_R2SCAN = 0.63522099 eV/atom MT_R2SCAN = 3852.71813980 K STD_R2SCAN = 112.93453516 K === DFT corrections end ===