======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: 5.6197805700000005 -4.9999999999999998E-008 -12.978320510000001 12.176192010000001 -5.2983798799999997 4.8668759099999992 -4.6831488300000004 -13.245949679999999 -1.6222980699999994 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.143 14.143 14.143 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 2.5854985493691803E-002 6.0835161550664013E-002 -2.4334064754603313E-002 -1.0753955960009440E-003 -2.4734757942571461E-002 -6.5600872502079424E-002 -6.5856029227555984E-002 2.6342411549209809E-002 -1.0536964387004332E-002 In SUPER-cell, number of atoms: 117 117 total: 234 POSCAR_STRCT atoms = 234 Accepted radius = 14 with 234 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/c121dd4b-6f11-4d40-948b-6503ccb94db2/ZrN/Dir_lammps ['Zr', 'N'] elements: ['Zr', 'N'] counts: [117, 117] solid atom IDs: 1:234 liquid atom IDs: 235:468 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = -5116.68993 Pressure trial 2: scale=0.995 Pressure = 24008.4335 Pressure trial 3: scale=0.9974999999999999 Pressure = 9257.37126 Pressure trial 4: scale=0.9999999999999999 Pressure = -5116.65899 Pressure trial 5: scale=0.9987499999999999 Pressure = 2021.263439 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 resolved; 1/5 attempts 1000 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=0.9987499999999999 Pressure = 26695.6979 Pressure trial 2: scale=1.0087499999999998 Pressure = -31716.4727 Pressure trial 3: scale=1.00375 Pressure = -3187.618891 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 resolved; 1/5 attempts 1500 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.00375 Pressure = 26471.5055 Pressure trial 2: scale=1.01375 Pressure = -29912.4325 Pressure trial 3: scale=1.00875 Pressure = -3184.48562 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 resolved; 1/5 attempts 2000 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.00875 Pressure = 27770.6825 Pressure trial 2: scale=1.01875 Pressure = -14033.42014 Pressure trial 3: scale=1.0137500000000002 Pressure = 6224.783026 Pressure trial 4: scale=1.01625 Pressure = -9730.81253 Pressure trial 5: scale=1.0150000000000001 Pressure = -3076.532 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 resolved; 1/5 attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6627.52 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6621.0579245642093 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 resolved; 0/5 attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0150000000000001 Pressure = 153813.578 Pressure trial 2: scale=1.0250000000000001 Pressure = 98662.9612 Pressure trial 3: scale=1.0350000000000001 Pressure = 53246.36187 Pressure trial 4: scale=1.0450000000000002 Pressure = 30622.21 Pressure trial 5: scale=1.0550000000000002 Pressure = 1511.21112 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9747.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9754.4207111826272 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 resolved; 0/5 attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0550000000000002 Pressure = 39562.1548 Pressure trial 2: scale=1.0650000000000002 Pressure = 11820.06983 Pressure trial 3: scale=1.0750000000000002 Pressure = -8919.227077 Pressure trial 4: scale=1.0700000000000003 Pressure = -854.647026 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 6} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12771.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12773.140245165376 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 resolved; 0/5 attempts Starting NEW trajectory 4400/1, step_param=1000 Pressure trial 1: scale=1.0700000000000003 Pressure = 37358.0841 Pressure trial 2: scale=1.0800000000000003 Pressure = 4696.45796 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 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 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17741.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17727.456232215554 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 resolved; 0/5 attempts Starting NEW trajectory 4000/1, step_param=1000 Pressure trial 1: scale=1.0800000000000003 Pressure = 1343.08988 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 2} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 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 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17750.58 K ================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17734.493338662043 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 resolved; 1/8 attempts Starting NEW trajectory 3600/2, step_param=1100 Pressure trial 1: scale=1.0700000000000003 Pressure = -709.90811 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0700000000000003 Pressure = -1684.03877 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0700000000000003 Pressure = 1151.49655 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 4/4 resolved; 4/8 attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 4000/2, step_param=1100 Pressure trial 1: scale=1.0800000000000003 Pressure = -4169.60768 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.0800000000000003 Pressure = -6027.58917 Pressure trial 2: scale=1.0750000000000004 Pressure = 7472.067505 Pressure trial 3: scale=1.0775000000000003 Pressure = -334.595129 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 4000/4, step_param=1300 Pressure trial 1: scale=1.0775000000000003 Pressure = 1942.92202 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 4/4 resolved; 4/8 attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 5} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 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 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3798.11 K Uncertainty = 105.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3797.5183948879849 105.52567666711396 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 3797.5183948879849 105.52567666711396 possibilities: current fit 0 3797.5183948879849 105.52567666711396 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 -9.987713 0.129301 1002.455670 12.683896 -504.717682 -0.00000014 down 1.44594173e-09 P1 (1) solid solid solid 2.51956434e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -9.921354 0.193876 1503.098090 12.866822 -825.089392 0.00000012 up 9.03523844e-09 P1 (1) solid solid solid 0.00000000e+00 2.25406560e-08 Both original halves agree 11100 RESOLVED 2000/1 -9.852444 0.258517 2004.260550 13.035690 2313.402815 -0.00000058 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -9.692677 0.369370 2863.688385 13.369802 17720.096050 -0.00003230 down 9.26254038e-07 P1 (1) solid solid solid 2.04846897e-07 1.63523416e-06 Both original halves agree 11100 RESOLVED 3600/1 -9.573128 0.461733 3579.771095 13.735710 13889.357341 -0.00001766 down 6.64647880e-08 P1 (1) solid solid solid 4.56518164e-09 9.80175073e-08 Both original halves agree 31100 RESOLVED 3600/2 -9.595206 0.462824 3588.231910 13.632588 22424.126800 -0.00001964 down 1.15690470e-08 P1 (1) solid solid solid 4.73585854e-08 0.00000000e+00 Both original halves agree 31200 RESOLVED 3600/3 -9.478630 0.472111 3660.231770 14.292929 -22036.062385 -0.00001800 down 1.11454407e-06 P1 (1) solid solid solid 8.05531348e-08 2.14853500e-06 Both original halves agree 21300 RESOLVED 3600/4 -9.536091 0.470128 3644.856985 13.811621 17655.020740 -0.00002217 down 1.02155135e-06 P1 (1) solid solid solid 2.26100396e-07 1.81700231e-06 Both original halves agree 21400 RESOLVED 4000/1 -8.892788 0.506166 3924.254390 16.727142 27946.199450 0.00002994 up 7.88275610e-05 P1 (1) liquid liquid liquid 7.91073992e-05 7.85477228e-05 Both original halves agree 11100 RESOLVED 4000/2 -8.907861 0.510789 3960.093735 16.594899 36568.347350 0.00002935 up 7.12580277e-05 P1 (1) liquid liquid liquid 6.74600805e-05 7.50559748e-05 Both original halves agree 11200 RESOLVED 4000/3 -8.800666 0.508840 3944.990825 18.303402 -3037.790728 0.00000883 up 1.14358394e-04 P1 (1) liquid liquid liquid 1.09454332e-04 1.19262456e-04 Both original halves agree 31300 RESOLVED 4000/4 -8.826411 0.513427 3980.550650 18.043177 -314.060960 0.00000283 up 1.21042433e-04 P1 (1) liquid liquid liquid 1.24463898e-04 1.17620968e-04 Both original halves agree 51400 RESOLVED 4400/1 -8.804964 0.563000 4364.883220 17.361603 21528.600405 0.00001575 up 1.36846622e-04 P1 (1) liquid liquid liquid 1.46101543e-04 1.27591700e-04 Both original halves agree 11100 RESOLVED 500/1 -10.051499 0.064532 500.310556 12.500589 627.913413 0.00000002 up 1.31111466e-08 P-1 (2) solid solid solid 3.63209326e-09 2.10965480e-08 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 (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 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 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.32 K Uncertainty = 105.57 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/c121dd4b-6f11-4d40-948b-6503ccb94db2/ZrN/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 = 3:23:43 Total seconds = 12223 Total GPU hours = 3.40 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3797.317144632023 STD_LMP = 105.56745693102096 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.55300983 PBE_energy_eV_per_atom = -9.68188280 N_solid_PBE = 4 SEM_lammps_solid_PBE = 2.28258614e-02 eV/atom SEM_PBE_solid = 2.24271644e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.84136261 PBE_energy_eV_per_atom = -9.01629532 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.85803355e-02 eV/atom SEM_PBE_liquid = 1.82436727e-02 eV/atom DH_LMP_raw_PBE = 0.71164722 eV/atom DH_LMP_PBE = 0.71164722 eV/atom DH_PBE = 0.66558748 eV/atom STD_DH_LMP_PBE = 2.94321052e-02 eV/atom STD_DH_PBE = 2.89103666e-02 eV/atom COV_DH_PBE_LMP = 8.50185491e-04 (eV/atom)^2 DH_raw_PBE = 0.66558748 eV/atom MT_PBE = 3551.54446081 K STD_PBE = 99.20041260 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3797.317144632023 STD_LMP = 105.56745693102096 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.55300983 R2SCAN_energy_eV_per_atom = -17.37582393 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 2.28258614e-02 eV/atom SEM_R2SCAN_solid = 2.44911079e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.84136261 R2SCAN_energy_eV_per_atom = -16.66387073 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.85803355e-02 eV/atom SEM_R2SCAN_liquid = 2.09402262e-02 eV/atom DH_LMP_raw_R2SCAN = 0.71164722 eV/atom DH_LMP_R2SCAN = 0.71164722 eV/atom DH_R2SCAN = 0.71195320 eV/atom STD_DH_LMP_R2SCAN = 2.94321052e-02 eV/atom STD_DH_R2SCAN = 3.22227783e-02 eV/atom COV_DH_R2SCAN_LMP = 9.46653192e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.71195320 eV/atom MT_R2SCAN = 3798.94985191 K STD_R2SCAN = 107.10938470 K === DFT corrections end ===