======================================================================================================= 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: 8.0888647799999998 5.7196925600000004 -10.507747620000000 -8.0888669200000010 11.439385200000000 0.0000000000000000 8.0888647799999998 5.7196925600000004 10.507747620000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 14.442 14.010 14.442 90.000 93.372 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 4.1208910493702990E-002 -4.1208910205513302E-002 4.1208910493702990E-002 2.9139100316488600E-002 5.8278185214828943E-002 2.9139100316488600E-002 -4.7583936927483993E-002 0.0000000000000000 4.7583936927483993E-002 In SUPER-cell, number of atoms: 96 96 total: 192 POSCAR_STRCT atoms = 192 Accepted radius = 14 with 192 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/d31fb084-8f7a-4357-aa5a-59d317e14c23/NpN/Dir_lammps ['Np', 'N'] elements: ['Np', 'N'] counts: [96, 96] solid atom IDs: 1:192 liquid atom IDs: 193:384 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 = -19182.444 Pressure trial 2: scale=0.995 Pressure = -457.42797 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=0.995 Pressure = 36217.8809 Pressure trial 2: scale=1.005 Pressure = 6021.926582 Pressure trial 3: scale=1.015 Pressure = -28315.0686 Pressure trial 4: scale=1.01 Pressure = -13456.46712 Pressure trial 5: scale=1.0050000000000001 Pressure = 1341.76304 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=1.0050000000000001 Pressure = 33935.5145 Pressure trial 2: scale=1.0150000000000001 Pressure = 1000.62398 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=1.0150000000000001 Pressure = 24188.85027 Pressure trial 2: scale=1.0250000000000001 Pressure = -114.397405 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 6628.1537348418778 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=1.0250000000000001 Pressure = 19672.047008 Pressure trial 2: scale=1.0350000000000001 Pressure = 2191.49215 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 10801.213104539556 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=1.0250000000000001 Pressure = 10344.0838 Pressure trial 2: scale=1.0350000000000001 Pressure = -10565.270422 Pressure trial 3: scale=1.0300000000000002 Pressure = 3289.20131 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 10446.529821411732 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=1.0300000000000002 Pressure = -877.850816 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=1.0300000000000002 Pressure = 3783.609 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=1.0300000000000002 Pressure = 6951.76536 Pressure trial 2: scale=1.0400000000000003 Pressure = -13735.71822 Pressure trial 3: scale=1.0350000000000004 Pressure = -3540.443 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=1.0350000000000001 Pressure = 6542.14106 Pressure trial 2: scale=1.0450000000000002 Pressure = -9948.164153 Pressure trial 3: scale=1.0400000000000003 Pressure = -3675.0844 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=1.0400000000000003 Pressure = -8418.76308 Pressure trial 2: scale=1.0350000000000004 Pressure = 3736.60218 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=1.0350000000000004 Pressure = 5928.32065 Pressure trial 2: scale=1.0450000000000004 Pressure = -8049.84844 Pressure trial 3: scale=1.0400000000000005 Pressure = -2619.74532 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: 2598.5502901670279 108.70782043233264 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 2598.5502901670279 108.70782043233264 possibilities: current fit 0 2598.5502901670279 108.70782043233264 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 -11.574719 0.129308 1002.978572 14.938684 372.745501 -0.00000028 down 2.81147820e-08 P1 (1) solid solid solid 4.78471673e-08 8.38239661e-09 Both original halves agree 11100 RESOLVED 1500/1 -11.524815 0.193077 1497.609270 14.978904 12569.375500 -0.00001510 down 0.00000000e+00 P1 (1) solid solid solid 7.71866337e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -11.447390 0.258419 2004.437275 15.518012 -2001.902563 -0.00001025 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21100 RESOLVED 2400/1 -11.374605 0.309585 2401.310450 15.712923 3298.330549 -0.00000906 down 4.21784772e-07 P1 (1) solid solid solid 6.42949274e-07 0.00000000e+00 Both original halves agree 41100 RESOLVED 2400/2 -11.376371 0.312400 2423.138005 15.698002 4752.339492 -0.00000958 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 31200 RESOLVED 2400/3 -11.371911 0.310489 2408.322400 15.740804 1607.200404 -0.00000903 down 1.47991716e-07 P1 (1) solid solid solid 2.77846842e-09 2.93204963e-07 Both original halves agree 31300 RESOLVED 2400/4 -11.369419 0.306065 2374.001400 15.679970 5436.671530 -0.00000805 down 9.09348093e-07 P1 (1) solid solid solid 1.15492795e-07 1.70320339e-06 Both original halves agree 41400 RESOLVED 2800/1 -10.959495 0.357582 2773.595015 17.274027 5695.096658 0.00001554 up 5.31269469e-05 P1 (1) liquid liquid liquid 3.27547980e-05 7.34990958e-05 Both original halves agree 11100 RESOLVED 2800/2 -10.963549 0.360108 2793.187985 17.201129 8160.402802 0.00001677 up 7.55367548e-05 P1 (1) liquid liquid liquid 5.36148550e-05 9.39071024e-05 Both original halves agree 11200 RESOLVED 2800/3 -10.955195 0.358449 2780.320600 17.235278 8002.233009 0.00002374 up 5.10204127e-05 P1 (1) liquid liquid liquid 4.12827510e-05 6.07580743e-05 Both original halves agree 11300 RESOLVED 2800/4 -10.921761 0.359466 2788.213195 17.859041 -1775.957655 0.00000878 up 6.47266506e-05 P1 (1) liquid liquid liquid 6.51014835e-05 6.43518177e-05 Both original halves agree 21400 RESOLVED 500/1 -11.688041 0.063981 496.273494 14.566802 1667.430301 0.00000009 up 4.62234711e-08 P1 (1) solid solid solid 5.30221410e-08 3.27860783e-08 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/d31fb084-8f7a-4357-aa5a-59d317e14c23/NpN/Dir_lammps/cost_table.out Collected 41 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 41 Total wall time = 2:29:17 Total seconds = 8957 Total GPU hours = 2.49 ==================================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 7 MT_LMP = 2598.550290167028 STD_LMP = 108.70782043233264 SOLID (PBE present only): lammps_poteng_eV_per_atom = -11.36813893 PBE_energy_eV_per_atom = -11.18271021 N_solid_PBE = 4 SEM_lammps_solid_PBE = 6.51978455e-03 eV/atom SEM_PBE_solid = 4.78176783e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.94629757 PBE_energy_eV_per_atom = -10.86401827 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 1.70330496e-02 eV/atom SEM_PBE_liquid = 1.64924805e-02 eV/atom DH_LMP_raw_PBE = 0.42184136 eV/atom DH_LMP_PBE = 0.42184136 eV/atom DH_PBE = 0.31869194 eV/atom STD_DH_LMP_PBE = 1.82382117e-02 eV/atom STD_DH_PBE = 1.71716981e-02 eV/atom COV_DH_PBE_LMP = 3.11186063e-04 (eV/atom)^2 DH_raw_PBE = 0.31869194 eV/atom MT_PBE = 1963.14803161 K STD_PBE = 85.41667158 K === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 2598.550290167028 STD_LMP = 108.70782043233264 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end ===