======================================================================================================= 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: -6.6417341599999995 -9.3928288000000002 7.6692112399999992 -3.3208685800000000 9.3928289199999995 9.5865202600000003 -12.176514940000001 3.1309429600000001 -5.7519146400000007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.826 13.826 13.826 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -3.1937631946818944E-002 -1.1406308528774183E-002 -6.1593969292359205E-002 -5.1619017704093627E-002 5.0005899046503752E-002 1.4517846453094986E-002 3.9512556546895283E-002 5.1366322743097916E-002 -3.5561300254450250E-002 In SUPER-cell, number of atoms: 66 132 total: 198 POSCAR_STRCT atoms = 198 Accepted radius = 14 with 198 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/502bc464-bbc4-4187-a855-89a2b370bee1/NpO2/Dir_lammps ['Np', 'O'] elements: ['Np', 'O'] counts: [66, 132] solid atom IDs: 1:198 liquid atom IDs: 199:396 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 = -3119.12299 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=1.0 Pressure = 39876.0051 Pressure trial 2: scale=1.01 Pressure = -8097.477032 Pressure trial 3: scale=1.0050000000000001 Pressure = 13989.5943 Pressure trial 4: scale=1.0075 Pressure = 6561.533807 Pressure trial 5: scale=1.01 Pressure = -4092.212127 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=1.01 Pressure = 42561.2884 Pressure trial 2: scale=1.02 Pressure = 8030.09636 Pressure trial 3: scale=1.03 Pressure = -12325.32401 Pressure trial 4: scale=1.0250000000000001 Pressure = 5958.83681 Pressure trial 5: scale=1.0275 Pressure = -4254.053193 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=1.0275 Pressure = 33409.2299 Pressure trial 2: scale=1.0375 Pressure = 19059.89163 Pressure trial 3: scale=1.0475 Pressure = 1785.874309 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 = 6615.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.1556753944724 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=1.0475 Pressure = 26244.61569 Pressure trial 2: scale=1.0575 Pressure = 20428.88285 Pressure trial 3: scale=1.0675000000000001 Pressure = 7341.43479 Pressure trial 4: scale=1.0775000000000001 Pressure = -14066.245442 Pressure trial 5: scale=1.0725000000000002 Pressure = -2931.63579 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 1/1 resolved; 1/5 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 --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10811.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10787.759862016934 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; 0/5 attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.0475 Pressure = 12181.34515 Pressure trial 2: scale=1.0575 Pressure = 22.989767 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 4, '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 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10877.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10901.674620396476 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 2000/2, step_param=1100 Pressure trial 1: scale=1.0475 Pressure = 4369.92415 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0475 Pressure = 131.375246 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0475 Pressure = 2571.05194 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 4/4 resolved; 4/8 attempts 2400, 2400, 4 Adaptive temp step = 100 2400 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.0575 Pressure = -441.47757 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0575 Pressure = 4374.55647 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0575 Pressure = -1866.345086 Production: at most 10 blocks of 10000 steps, including the first Unresolved at the 10-block limit; excluded from solid/liquid counts Completed! Phase: unresolved 2400 K: 3/4 resolved; 4/8 attempts Starting NEW trajectory 2400/5, step_param=1400 Pressure trial 1: scale=1.0575 Pressure = -2942.50335 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 4/4 resolved; 5/8 attempts Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 5, 'unresolved': 1} Wrote jobs_results.out (resolved only); 1 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2197.35 K Uncertainty = 107.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2197.4182754676372 108.00480757764444 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2197.4182754676372 108.00480757764444 possibilities: current fit 0 2197.4182754676372 108.00480757764444 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 8 MD duplicate(s) at 2000.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 K: 4/4 resolved; 4/8 attempts 2400, 2400, 4 Adaptive temp step = 100 2400 K: 4/4 resolved; 5/8 attempts 2200, 2200, 4 Adaptive temp step = 100 2200 K: 0/4 resolved; 0/8 attempts Starting NEW trajectory 2200/1, step_param=1000 Pressure trial 1: scale=1.0475 Pressure = 144.901087 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2200 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 2200/2, step_param=1100 Pressure trial 1: scale=1.0475 Pressure = 9446.22039 Pressure trial 2: scale=1.0575 Pressure = -5560.91414 Pressure trial 3: scale=1.0525000000000002 Pressure = 340.36971 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2200 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 2200/3, step_param=1200 Pressure trial 1: scale=1.0525000000000002 Pressure = -2768.33532 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2200 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 2200/4, step_param=1300 Pressure trial 1: scale=1.0525000000000002 Pressure = -1168.15741 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2200 K: 4/4 resolved; 4/8 attempts 2000, 2000, 8 Adaptive temp step = 100 2000 K: 4/8 resolved; 4/12 attempts Starting NEW trajectory 2000/5, step_param=1400 Pressure trial 1: scale=1.0475 Pressure = 6906.58226 Pressure trial 2: scale=1.0575 Pressure = -16431.923763 Pressure trial 3: scale=1.0525000000000002 Pressure = 1967.62406 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 5/8 resolved; 5/12 attempts Starting NEW trajectory 2000/6, step_param=1500 Pressure trial 1: scale=1.0525000000000002 Pressure = -7679.702794 Pressure trial 2: scale=1.0475000000000003 Pressure = 6823.4463 Pressure trial 3: scale=1.0500000000000003 Pressure = 1054.96251 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 6/8 resolved; 6/12 attempts Starting NEW trajectory 2000/7, step_param=1600 Pressure trial 1: scale=1.0500000000000003 Pressure = 632.97265 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 7/8 resolved; 7/12 attempts Starting NEW trajectory 2000/8, step_param=1700 Pressure trial 1: scale=1.0500000000000003 Pressure = -5524.342326 Pressure trial 2: scale=1.0450000000000004 Pressure = 10437.265071 Pressure trial 3: scale=1.0475000000000003 Pressure = -1885.376166 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 8/8 resolved; 8/12 attempts Wrote summary.csv and summary.out for 21 trajectories Wrote phase_pred.csv: {'solid': 15, 'liquid': 5, 'unresolved': 1} Wrote jobs_results.out (resolved only); 1 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 8 | 0 | 8 2200 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2299.41 K Uncertainty = 52.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2299.8349735189649 52.545918207038845 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 8 0 8 2200 4 0 4 2400 0 4 4 2800 0 1 1 current fit 1 2299.8349735189649 52.545918207038845 possibilities: current fit 0 2299.8349735189649 52.545918207038845 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 -10.600031 0.128921 999.897459 13.666473 -7477.294220 0.00000131 up 3.10014141e-09 P1 (1) solid solid solid 5.79460876e-09 4.05674058e-10 Both original halves agree 11100 RESOLVED 1500/1 -10.514093 0.192668 1494.316855 13.822495 14781.040685 -0.00000600 down 6.29426972e-08 P1 (1) solid solid solid 9.47844233e-08 3.11009711e-08 Both original halves agree 11100 RESOLVED 2000/1 -10.357504 0.261852 2030.901755 14.840867 -11355.884606 -0.00001622 down 0.00000000e+00 P1 (1) solid solid solid 7.05128186e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/2 -10.341600 0.259381 2011.741825 14.893109 -9542.430820 -0.00001195 down 5.08064363e-07 P1 (1) solid solid solid 0.00000000e+00 1.14673325e-06 Both original halves agree 11200 RESOLVED 2000/3 -10.343386 0.259811 2015.075540 14.973477 -14711.889135 -0.00001495 down 2.87725787e-07 P1 (1) solid solid solid 3.07558228e-07 2.67893345e-07 Both original halves agree 11300 RESOLVED 2000/4 -10.294670 0.259109 2009.633145 15.468739 -28707.537100 -0.00000938 down 0.00000000e+00 P1 (1) solid solid solid 2.42655657e-07 0.00000000e+00 Both original halves agree 11400 RESOLVED 2000/5 -10.367043 0.261146 2025.427235 14.698541 -2172.512340 -0.00001775 down 0.00000000e+00 P1 (1) solid solid solid 6.40457643e-08 0.00000000e+00 Both original halves agree 11500 RESOLVED 2000/6 -10.400456 0.259733 2014.471050 14.362181 10985.432681 -0.00001026 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21600 RESOLVED 2000/7 -10.332744 0.263640 2044.771255 15.153373 -23181.123650 -0.00001365 down 8.79090913e-07 P1 (1) solid solid solid 0.00000000e+00 1.76701454e-06 Both original halves agree 11700 RESOLVED 2000/8 -10.441943 0.257750 1999.091795 14.127060 17347.932635 -0.00001492 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21800 RESOLVED 2200/1 -10.382010 0.285690 2215.785870 14.505896 7617.538464 -0.00000784 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 31100 RESOLVED 2200/2 -10.323852 0.288618 2238.496065 14.818788 5770.009821 -0.00000515 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 31200 RESOLVED 2200/3 -10.273199 0.289082 2242.101020 15.459007 -23330.545150 -0.00001161 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 2200/4 -10.360694 0.282612 2191.913395 14.585451 5994.414614 -0.00000503 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 41400 RESOLVED 2400/1 -10.040826 0.308578 2393.307655 17.851598 1824.236424 0.00000711 up 3.70947394e-05 P1 (1) liquid liquid liquid 3.48485825e-05 3.93408963e-05 Both original halves agree 21100 RESOLVED 2400/2 -10.036750 0.311190 2413.561890 17.870615 279.783105 0.00000681 up 4.73855133e-05 P1 (1) liquid liquid liquid 5.25871151e-05 4.21839115e-05 Both original halves agree 21200 RESOLVED 2400/3 -10.023943 0.306617 2378.098000 18.383419 -4708.365285 0.00000451 up 5.44903318e-05 P1 (1) liquid liquid liquid 5.22996769e-05 5.66809867e-05 Both original halves agree 31300 RESOLVED 2400/4 -10.022611 0.308587 2393.380595 18.314886 -1320.430341 0.00000042 up 4.38174206e-05 P1 (1) unresolved unresolved unresolved 4.32928695e-05 4.43419717e-05 Motion lies between the solid and liquid cutoffs 101400 CONTINUE +10000 2400/5 -10.025508 0.309089 2397.269775 18.449066 -1889.693280 0.00000522 up 4.82224706e-05 P1 (1) liquid liquid liquid 4.82962760e-05 4.81486652e-05 Both original halves agree 31500 RESOLVED 2800/1 -9.984568 0.361763 2805.809385 17.685244 12072.412565 0.00000345 up 5.39617318e-05 P1 (1) liquid liquid liquid 7.03163554e-05 3.76071083e-05 Both original halves agree 11100 RESOLVED 500/1 -10.686744 0.065224 505.870684 13.274852 3360.465838 -0.00000022 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 21 trajectories Wrote phase_pred.csv: {'solid': 15, 'liquid': 5, 'unresolved': 1} Wrote jobs_results.out (resolved only); 1 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 8 | 0 | 8 2200 | 4 | 0 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2299.48 K Uncertainty = 52.59 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/502bc464-bbc4-4187-a855-89a2b370bee1/NpO2/Dir_lammps/cost_table.out Collected 65 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 21 Total log files (incl. subruns) = 65 Total wall time = 4:55:03 Total seconds = 17703 Total GPU hours = 4.92 ==================================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 9 MT_LMP = 2299.4790009869475 STD_LMP = 52.58697315801536 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.34655316 PBE_energy_eV_per_atom = -10.17336992 N_solid_PBE = 4 SEM_lammps_solid_PBE = 2.27257636e-02 eV/atom SEM_PBE_solid = 2.38601128e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -10.02823374 PBE_energy_eV_per_atom = -9.88691757 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 4.13185826e-03 eV/atom SEM_PBE_liquid = 4.47642033e-03 eV/atom DH_LMP_raw_PBE = 0.31831942 eV/atom DH_LMP_PBE = 0.31831942 eV/atom DH_PBE = 0.28645235 eV/atom STD_DH_LMP_PBE = 2.30983242e-02 eV/atom STD_DH_PBE = 2.42763943e-02 eV/atom COV_DH_PBE_LMP = 5.58089218e-04 (eV/atom)^2 DH_raw_PBE = 0.28645235 eV/atom MT_PBE = 2069.27735901 K STD_PBE = 55.89737398 K === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 2299.4790009869475 STD_LMP = 52.58697315801536 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 ===