======================================================================================================= 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: 5.5247566600000004 0.0000000000000000 -12.758879439999999 11.970305410000002 -5.2087884200000003 4.7845797900000004 -4.6039656000000004 -13.021971050000001 -1.5948599300000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.904 13.904 13.904 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 2.6299646163808654E-002 6.1881520385432112E-002 -2.4752608154172843E-002 -1.0939249778734650E-003 -2.5160202906861086E-002 -6.6729208897595538E-002 -6.6988708430091942E-002 2.6795483372036775E-002 -1.0718193348814709E-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/7c89c036-03c1-4196-ba42-6d4670e2e1da/ScN/Dir_lammps ['Sc', 'N'] elements: ['Sc', '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; 0/13 attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 2290.366787 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=1.0 Pressure = 26667.6374 Pressure trial 2: scale=1.01 Pressure = -20416.0796 Pressure trial 3: scale=1.0050000000000001 Pressure = 2350.125637 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 = 29901.3859 Pressure trial 2: scale=1.0150000000000001 Pressure = -13461.89814 Pressure trial 3: scale=1.0100000000000002 Pressure = 7911.70229 Pressure trial 4: scale=1.0125000000000002 Pressure = -2362.947501 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=1.0125000000000002 Pressure = 38482.4655 Pressure trial 2: scale=1.0225000000000002 Pressure = -2251.82056 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 6618.6264605623273 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=1.0225000000000002 Pressure = 112376.7867 Pressure trial 2: scale=1.0325000000000002 Pressure = 73444.4498 Pressure trial 3: scale=1.0425000000000002 Pressure = 46465.34808 Pressure trial 4: scale=1.0525000000000002 Pressure = 27560.8452 Pressure trial 5: scale=1.0625000000000002 Pressure = -4051.66938 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 1/1 resolved; 1/13 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 === running MPFit === Melting temperature and std error: 2859.9890240000004 9754.8089309293046 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; 0/13 attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0625000000000002 Pressure = 34968.9302 Pressure trial 2: scale=1.0725000000000002 Pressure = 9869.5022 Pressure trial 3: scale=1.0825000000000002 Pressure = 4136.297432 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 1/1 resolved; 1/13 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 === running MPFit === Melting temperature and std error: 3687.3237335999997 12761.449054947185 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; 0/13 attempts Starting NEW trajectory 4400/1, step_param=1000 Pressure trial 1: scale=1.0825000000000002 Pressure = 32029.9544 Pressure trial 2: scale=1.0925000000000002 Pressure = 18580.8961 Pressure trial 3: scale=1.1025000000000003 Pressure = 10297.382 Pressure trial 4: scale=1.1125000000000003 Pressure = 1151.10888 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 1/1 resolved; 1/13 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 === running MPFit === Melting temperature and std error: 3690.3093469999999 17695.230510601501 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; 0/13 attempts Starting NEW trajectory 4000/1, step_param=1000 Pressure trial 1: scale=1.1125000000000003 Pressure = -4133.6051 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 1/1 resolved; 1/13 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 === running MPFit === Melting temperature and std error: 3712.0509952000002 17739.301784204130 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; 1/16 attempts Starting NEW trajectory 3600/2, step_param=1100 Pressure trial 1: scale=1.0825000000000002 Pressure = 962.42191 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 2/4 resolved; 2/16 attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0825000000000002 Pressure = -6586.858292 Pressure trial 2: scale=1.0775000000000003 Pressure = 6666.9405 Pressure trial 3: scale=1.0800000000000003 Pressure = -4691.0457 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 3/4 resolved; 3/16 attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0800000000000003 Pressure = 7961.44807 Pressure trial 2: scale=1.0900000000000003 Pressure = -11518.23884 Pressure trial 3: scale=1.0850000000000004 Pressure = 3100.56771 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 4/4 resolved; 4/16 attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 1/4 resolved; 1/16 attempts Starting NEW trajectory 4000/2, step_param=1100 Pressure trial 1: scale=1.1125000000000003 Pressure = -11973.919345 Pressure trial 2: scale=1.1075000000000004 Pressure = -16470.71406 Pressure trial 3: scale=1.1025000000000005 Pressure = -9271.392046 Pressure trial 4: scale=1.0975000000000006 Pressure = -6096.118 Pressure trial 5: scale=1.0925000000000007 Pressure = 721.23423 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 2/4 resolved; 2/16 attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.0925000000000007 Pressure = 3323.42528 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 3/4 resolved; 3/16 attempts Starting NEW trajectory 4000/4, step_param=1300 Pressure trial 1: scale=1.0925000000000007 Pressure = 5969.45268 Pressure trial 2: scale=1.1025000000000007 Pressure = -4642.48305 Production: at most 20 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 4/4 resolved; 4/16 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 === running MPFit === Melting temperature and std error: 3797.6065826482718 105.32163576958199 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 3797.6065826482718 105.32163576958199 possibilities: current fit 0 3797.6065826482718 105.32163576958199 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 -9.105530 0.127655 989.694125 11.915459 2636.545447 -0.00000010 down 9.57016816e-09 Cm (8) solid solid solid 2.02613965e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -9.037139 0.192520 1492.586010 12.126311 675.076442 0.00000018 up 1.47725730e-08 P1 (1) solid solid solid 1.04106045e-08 1.91345415e-08 Both original halves agree 11100 RESOLVED 2000/1 -8.944632 0.257995 2000.209755 12.362056 6867.186275 -0.00000105 down 0.00000000e+00 P1 (1) solid solid solid 4.39798809e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -8.820653 0.364039 2822.362160 12.709468 11334.596385 -0.00002300 down 2.09071316e-07 P1 (1) solid solid solid 1.07660468e-07 2.99129598e-07 Both original halves agree 11100 RESOLVED 3600/1 -8.656761 0.464016 3597.474320 13.199121 13707.464105 -0.00002180 down 7.00367236e-07 P1 (1) solid solid solid 7.77810251e-07 0.00000000e+00 Both original halves agree 21100 RESOLVED 3600/2 -8.551165 0.468949 3635.715545 14.037908 -28626.400000 -0.00002705 down 7.52699766e-07 P1 (1) solid solid solid 0.00000000e+00 8.88896646e-07 Both original halves agree 11200 RESOLVED 3600/3 -8.514016 0.470945 3651.189465 14.377048 -41596.770000 -0.00002645 down 9.79765186e-07 P1 (1) solid solid solid 0.00000000e+00 1.97883268e-06 Both original halves agree 11300 RESOLVED 3600/4 -8.551858 0.469770 3642.080325 14.004192 -25587.778650 -0.00002838 down 1.07774595e-06 P1 (1) solid solid solid 0.00000000e+00 2.41444327e-06 Both original halves agree 11400 RESOLVED 4000/1 -7.982094 0.514824 3991.380425 16.775726 9470.077590 0.00000618 up 1.39671871e-04 P1 (1) liquid liquid liquid 1.46069964e-04 1.23376276e-04 Both original halves agree 11100 RESOLVED 4000/2 -8.050840 0.518397 4019.080695 15.647256 30146.780400 0.00003591 up 1.13481782e-04 P1 (1) liquid liquid liquid 1.09252995e-04 1.17710569e-04 Both original halves agree 11200 RESOLVED 4000/3 -7.931494 0.507496 3934.564305 17.269027 1278.819385 0.00001536 up 1.65486297e-04 P1 (1) liquid liquid liquid 1.64960670e-04 1.66011924e-04 Both original halves agree 21300 RESOLVED 4000/4 -7.926445 0.514151 3986.163190 17.843374 -1369.856735 0.00000544 up 1.68821301e-04 P1 (1) liquid liquid liquid 1.74513230e-04 1.63129371e-04 Both original halves agree 31400 RESOLVED 4400/1 -7.885677 0.564464 4376.231200 17.130499 15285.770132 0.00000795 up 1.72932803e-04 P1 (1) liquid liquid liquid 1.79055517e-04 1.66810088e-04 Both original halves agree 11100 RESOLVED 500/1 -9.172336 0.064576 500.647841 11.738305 -1235.505573 0.00000006 up 0.00000000e+00 Cm (8) 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 (resolved only); 0 unresolved trajectories INCOMPLETE: 3800 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/7c89c036-03c1-4196-ba42-6d4670e2e1da/ScN/Dir_lammps/cost_table.out Collected 52 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 52 Total wall time = 2:51:52 Total seconds = 10312 Total GPU hours = 2.86 ==================================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 8 MT_LMP = 3797.606582648272 STD_LMP = 105.32163576958199 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.59072553 PBE_energy_eV_per_atom = -8.56939305 N_solid_PBE = 4 SEM_lammps_solid_PBE = 2.93819782e-02 eV/atom SEM_PBE_solid = 2.91333811e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.96894220 PBE_energy_eV_per_atom = -7.97833950 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 2.63669456e-02 eV/atom SEM_PBE_liquid = 2.51650438e-02 eV/atom DH_LMP_raw_PBE = 0.62178333 eV/atom DH_LMP_PBE = 0.62178333 eV/atom DH_PBE = 0.59105355 eV/atom STD_DH_LMP_PBE = 3.94780504e-02 eV/atom STD_DH_PBE = 3.84971859e-02 eV/atom COV_DH_PBE_LMP = 1.51873585e-03 (eV/atom)^2 DH_raw_PBE = 0.59105355 eV/atom MT_PBE = 3609.92123196 K STD_PBE = 100.66501332 K === R2SCAN correction === N rows with R2SCAN energy = 5 MT_LMP = 3797.606582648272 STD_LMP = 105.32163576958199 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.59141068 R2SCAN_energy_eV_per_atom = -11.73683822 N_solid_R2SCAN = 3 SEM_lammps_solid_R2SCAN = 4.15410932e-02 eV/atom SEM_R2SCAN_solid = 4.61894121e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.95672105 R2SCAN_energy_eV_per_atom = -11.05740877 N_liquid_R2SCAN = 2 SEM_lammps_liquid_R2SCAN = 1.50498932e-02 eV/atom SEM_R2SCAN_liquid = 1.71092434e-02 eV/atom DH_LMP_raw_R2SCAN = 0.63468964 eV/atom DH_LMP_R2SCAN = 0.63468964 eV/atom DH_R2SCAN = 0.67942945 eV/atom STD_DH_LMP_R2SCAN = 4.41832741e-02 eV/atom STD_DH_R2SCAN = 4.92563498e-02 eV/atom COV_DH_R2SCAN_LMP = 2.17604615e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.67942945 eV/atom MT_R2SCAN = 4065.30311827 K STD_R2SCAN = 113.44133775 K === DFT corrections end ===