======================================================================================================= 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: -11.888188090000000 -5.1477376000000001 5.7993497400000003 3.7400000003628975E-006 -10.295474560000001 -8.6990246100000004 7.4301215300000010 -7.7216057199999995 8.6990246100000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.194 13.478 13.802 88.822 89.454 89.236 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -5.9376772030102026E-002 1.4939973406585848E-009 3.9584516180732027E-002 -2.4486589805653592E-002 -5.5502888001751897E-002 -3.9178494797982834E-002 2.8980357182382368E-002 -4.9266607210050016E-002 4.6368571491811783E-002 In SUPER-cell, number of atoms: 119 119 total: 238 POSCAR_STRCT atoms = 238 Accepted radius = 14 with 238 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/7b28c4db-6775-4233-848c-c60f1ec2013e/NbN/Dir_lammps ['Nb', 'N'] elements: ['Nb', 'N'] counts: [119, 119] solid atom IDs: 1:238 liquid atom IDs: 239:476 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = -10507.64053 Pressure trial 2: scale=0.995 Pressure = 26685.8039 Pressure trial 3: scale=0.9974999999999999 Pressure = 7753.94563 Pressure trial 4: scale=0.9999999999999999 Pressure = -10507.63653 Pressure trial 5: scale=0.9987499999999999 Pressure = -1416.831819 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 resolved; 1/13 attempts 1000 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=0.9987499999999999 Pressure = 24205.546 Pressure trial 2: scale=1.0087499999999998 Pressure = -52859.5277 Pressure trial 3: scale=1.00375 Pressure = -15538.96296 Pressure trial 4: scale=0.9987499999999999 Pressure = 24205.4945 Pressure trial 5: scale=1.00125 Pressure = 4412.922286 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 resolved; 1/13 attempts 1500 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.00125 Pressure = 104135.4309 Pressure trial 2: scale=1.01125 Pressure = 40615.3356 Pressure trial 3: scale=1.02125 Pressure = -13487.33698 Pressure trial 4: scale=1.01625 Pressure = 20527.95269 Pressure trial 5: scale=1.01875 Pressure = 3670.77698 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 resolved; 1/13 attempts 2000 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.01875 Pressure = 85277.7205 Pressure trial 2: scale=1.02875 Pressure = 28228.2326 Pressure trial 3: scale=1.03875 Pressure = -12592.923491 Pressure trial 4: scale=1.0337500000000002 Pressure = 17168.29601 Pressure trial 5: scale=1.0362500000000001 Pressure = -285.3623 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 resolved; 1/13 attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 resolved; 1/13 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 === running MPFit === Melting temperature and std error: 2044.9288524999999 6614.6803730748525 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; 0/13 attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0362500000000001 Pressure = 63173.1254 Pressure trial 2: scale=1.0462500000000001 Pressure = 18927.80774 Pressure trial 3: scale=1.0562500000000001 Pressure = -7223.82041 Pressure trial 4: scale=1.0512500000000002 Pressure = 17475.47628 Pressure trial 5: scale=1.0537500000000002 Pressure = -183.5282 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 1/1 resolved; 1/13 attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2050.4090095999995 10808.540503825283 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 K: 0/1 resolved; 0/13 attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.0362500000000001 Pressure = 26904.12259 Pressure trial 2: scale=1.0462500000000001 Pressure = -1851.918427 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 1/1 resolved; 1/13 attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 5, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2452.1437833000000 10412.188126715335 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 K: 1/4 resolved; 1/16 attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.0462500000000001 Pressure = -1031.91214 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 2/4 resolved; 2/16 attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0462500000000001 Pressure = -10756.0448 Pressure trial 2: scale=1.0412500000000002 Pressure = 17018.3483 Pressure trial 3: scale=1.0437500000000002 Pressure = 1826.27803 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 3/4 resolved; 3/16 attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0437500000000002 Pressure = 3929.21081 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 4/4 resolved; 4/16 attempts 2800, 2800, 4 Adaptive temp step = 100 2800 K: 1/4 resolved; 1/16 attempts Starting NEW trajectory 2800/2, step_param=1100 Pressure trial 1: scale=1.0537500000000002 Pressure = 7386.61702 Pressure trial 2: scale=1.0637500000000002 Pressure = -18474.748569 Pressure trial 3: scale=1.0587500000000003 Pressure = -14880.42427 Pressure trial 4: scale=1.0537500000000004 Pressure = -669.67588 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 2/4 resolved; 2/16 attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0537500000000004 Pressure = -7372.38246 Pressure trial 2: scale=1.0487500000000005 Pressure = 13851.68342 Pressure trial 3: scale=1.0512500000000005 Pressure = -2766.44775 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 3/4 resolved; 3/16 attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0512500000000005 Pressure = 4725.88625 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 4/4 resolved; 4/16 attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2598.4422431754360 108.86832506682958 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 0 4 4 current fit 1 2598.4422431754360 108.86832506682958 possibilities: current fit 0 2598.4422431754360 108.86832506682958 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 -10.143719 0.128047 992.704020 11.344404 -1550.760037 0.00000029 up 5.56627471e-10 P1 (1) solid solid solid 7.09923561e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.054443 0.191136 1481.803055 11.502872 -5178.018335 -0.00000187 down 1.57151223e-08 P1 (1) solid solid solid 1.32257008e-08 1.82045437e-08 Both original halves agree 11100 RESOLVED 2000/1 -9.796561 0.260915 2022.772565 12.154001 10622.965453 -0.00000793 down 1.46741080e-06 P1 (1) solid solid solid 6.14180866e-08 2.87340352e-06 Both original halves agree 11100 RESOLVED 2400/1 -9.772954 0.314377 2437.242765 12.513356 4898.465409 -0.00000461 down 6.81032739e-07 P1 (1) solid solid solid 1.54407022e-07 5.09534540e-07 Both original halves agree 41100 RESOLVED 2400/2 -9.663517 0.310921 2410.456540 12.690931 1460.402806 -0.00000472 down 1.18290158e-06 P1 (1) solid solid solid 1.03520382e-06 1.33059933e-06 Both original halves agree 21200 RESOLVED 2400/3 -9.766186 0.307274 2382.183210 12.596477 -4394.681441 -0.00000656 down 1.27661635e-07 P1 (1) solid solid solid 2.08327800e-07 0.00000000e+00 Both original halves agree 41300 RESOLVED 2400/4 -9.699337 0.308579 2392.294150 12.683660 -189.613806 -0.00000577 down 6.21214437e-07 P1 (1) solid solid solid 1.25161310e-07 8.04968730e-07 Both original halves agree 31400 RESOLVED 2800/1 -9.364322 0.360450 2794.436740 14.213000 747.227455 0.00000945 up 3.57157785e-05 P1 (1) liquid liquid liquid 4.56842228e-05 2.57473342e-05 Both original halves agree 11100 RESOLVED 2800/2 -9.415459 0.358131 2776.451885 13.828426 3929.012668 0.00001212 up 2.56517829e-05 P1 (1) liquid liquid liquid 1.41049475e-05 3.71986183e-05 Both original halves agree 11200 RESOLVED 2800/3 -9.378849 0.359957 2790.613980 14.026485 5222.395897 0.00001623 up 2.68724743e-05 P1 (1) liquid liquid liquid 1.86390242e-05 3.51059244e-05 Both original halves agree 11300 RESOLVED 2800/4 -9.345198 0.360755 2796.799470 14.279196 386.384019 0.00000896 up 3.77522811e-05 P1 (1) liquid liquid liquid 4.24649744e-05 3.30395877e-05 Both original halves agree 21400 RESOLVED 500/1 -10.212206 0.064516 500.168818 11.222238 457.652663 -0.00000010 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 12 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories INCOMPLETE: 2600 K: 0/4 resolved trajectories NEEDS REVIEW: Resolved targets were not met after the scheduler returned. Do not wait on capped trajectories or refit unchanged results. Wrote /data/qhong7/qhong7/sluschi_auto/7b28c4db-6775-4233-848c-c60f1ec2013e/NbN/Dir_lammps/cost_table.out Collected 52 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 52 Total wall time = 3:57:34 Total seconds = 14254 Total GPU hours = 3.96 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2598.442243175436 STD_LMP = 108.86832506682958 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.72021765 PBE_energy_eV_per_atom = -9.89478764 N_solid_PBE = 4 SEM_lammps_solid_PBE = 2.85755489e-02 eV/atom SEM_PBE_solid = 2.54110273e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.36493046 PBE_energy_eV_per_atom = -9.57432320 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 1.77410163e-02 eV/atom SEM_PBE_liquid = 1.54775714e-02 eV/atom DH_LMP_raw_PBE = 0.35528718 eV/atom DH_LMP_PBE = 0.35528718 eV/atom DH_PBE = 0.32046444 eV/atom STD_DH_LMP_PBE = 3.36348874e-02 eV/atom STD_DH_PBE = 2.97535800e-02 eV/atom COV_DH_PBE_LMP = 9.98403332e-04 (eV/atom)^2 DH_raw_PBE = 0.32046444 eV/atom MT_PBE = 2343.76127005 K STD_PBE = 99.44011120 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2598.442243175436 STD_LMP = 108.86832506682958 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.72021765 R2SCAN_energy_eV_per_atom = -17.74148723 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 2.85755489e-02 eV/atom SEM_R2SCAN_solid = 2.69180513e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.36493046 R2SCAN_energy_eV_per_atom = -17.39901898 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 1.77410163e-02 eV/atom SEM_R2SCAN_liquid = 1.64120525e-02 eV/atom DH_LMP_raw_R2SCAN = 0.35528718 eV/atom DH_LMP_R2SCAN = 0.35528718 eV/atom DH_R2SCAN = 0.34246825 eV/atom STD_DH_LMP_R2SCAN = 3.36348874e-02 eV/atom STD_DH_R2SCAN = 3.15267656e-02 eV/atom COV_DH_R2SCAN_LMP = 1.05675448e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.34246825 eV/atom MT_R2SCAN = 2504.68919271 K STD_R2SCAN = 106.91637793 K === DFT corrections end ===