======================================================================================================= 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 = 11 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 9.9869672200000004 6.5122307499999996 -7.2634832800000000 -4.9934836100000002 6.5122307499999996 7.2634832800000000 -4.9934836100000002 6.5122307499999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.923 10.959 10.959 83.025 93.273 93.273 In UNIT-cell, number of atoms: 4 4 total: 8 Inverse Matrix is: 0.0000000000000000 -6.8837495830237544E-002 6.8837495830237544E-002 6.6753665250006367E-002 -3.3376832625003183E-002 -3.3376832625003183E-002 5.1185737442324714E-002 5.1185737442324714E-002 5.1185737442324714E-002 In SUPER-cell, number of atoms: 48 48 total: 96 POSCAR_STRCT atoms = 96 Accepted radius = 11 with 96 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/f40b343f-11b5-44f8-b2f4-f504c3b95520/Ti4Si4/Dir_lammps ['Ti', 'Si'] elements: ['Ti', 'Si'] counts: [48, 48] solid atom IDs: 1:96 liquid atom IDs: 97:192 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 3608.08496 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 31061.9367 Pressure trial 2: scale=1.01 Pressure = -5475.24244 Pressure trial 3: scale=1.0050000000000001 Pressure = 11985.31912 Pressure trial 4: scale=1.0075 Pressure = 3006.45201 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.0075 Pressure = 58161.0903 Pressure trial 2: scale=1.0175 Pressure = 20891.0444 Pressure trial 3: scale=1.0275 Pressure = -1676.082338 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.0275 Pressure = 22119.48614 Pressure trial 2: scale=1.0375 Pressure = -6227.49687 Pressure trial 3: scale=1.0325000000000002 Pressure = 5944.28466 Pressure trial 4: scale=1.0350000000000001 Pressure = 518.006356 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2044.9288524999999 6602.8259754726823 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 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0350000000000001 Pressure = 27447.429573 Pressure trial 2: scale=1.0450000000000002 Pressure = 6495.588413 Pressure trial 3: scale=1.0550000000000002 Pressure = -15075.23398 Pressure trial 4: scale=1.0500000000000003 Pressure = 1896.65429 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2050.4090095999995 10809.572250680976 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 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.0350000000000001 Pressure = 21149.73519 Pressure trial 2: scale=1.0450000000000002 Pressure = -978.77526 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2049.8939384000000 10871.760341586611 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 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/2, step_param=1100 Pressure trial 1: scale=1.0350000000000001 Pressure = -401.734867 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 2000/2 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 4, 'unresolved': 1, 'liquid': 2} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2009.2417015000001 10648.581909918530 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1.5 0.5 2 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/1, step_param=1000 Pressure trial 1: scale=1.0350000000000001 Pressure = -13318.86055 Pressure trial 2: scale=1.0300000000000002 Pressure = 3106.878789 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2200, 2200, 1 Adaptive temp step = 100 2200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2200/1, step_param=1000 Pressure trial 1: scale=1.0350000000000001 Pressure = 11596.93111 Pressure trial 2: scale=1.0450000000000002 Pressure = -8726.895154 Pressure trial 3: scale=1.0400000000000003 Pressure = -4457.774183 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 9 trajectories Wrote phase_pred.csv: {'solid': 5, 'unresolved': 1, 'liquid': 3} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 2020.9401234240004 10874.301566075706 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 1.5 0.5 2 2200 0 1 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/1, step_param=1000 Pressure trial 1: scale=1.0350000000000001 Pressure = -1802.079238 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 4 Adaptive temp step = 100 2000 K: 2/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0350000000000001 Pressure = 7117.585747 Pressure trial 2: scale=1.0450000000000002 Pressure = -21431.91011 Pressure trial 3: scale=1.0400000000000003 Pressure = -5784.746354 Pressure trial 4: scale=1.0350000000000004 Pressure = 528.475917 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 2000/3 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'solid': 6, 'unresolved': 2, 'liquid': 3} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2009.1316745567999 10286.968388236091 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 2 1 3 2200 0 1 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/2, step_param=1100 Pressure trial 1: scale=1.0350000000000001 Pressure = -3879.89609 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/3, step_param=1200 Pressure trial 1: scale=1.0350000000000001 Pressure = 546.90041 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/4, step_param=1300 Pressure trial 1: scale=1.0350000000000001 Pressure = -3316.745341 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2000, 2000, 4 Adaptive temp step = 100 2000 K: 3/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0350000000000004 Pressure = 376.85361 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 2000/4 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 15 trajectories Wrote phase_pred.csv: {'solid': 9, 'unresolved': 3, 'liquid': 3} Wrote jobs_results.out (weighted counts); 3 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2192.3753388330342 446.74275673050755 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2.5 1.5 4 2200 0 1 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 2200, 2200, 4 Adaptive temp step = 100 2200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2200/2, step_param=1100 Pressure trial 1: scale=1.0400000000000003 Pressure = -3202.82354 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2200/3, step_param=1200 Pressure trial 1: scale=1.0400000000000003 Pressure = 4674.51221 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2200/4, step_param=1300 Pressure trial 1: scale=1.0400000000000003 Pressure = -437.200503 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2200, 2200, 4 Adaptive temp step = 100 2200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 18 trajectories Wrote phase_pred.csv: {'solid': 9, 'unresolved': 3, 'liquid': 6} Wrote jobs_results.out (weighted counts); 3 unresolved trajectories === running MPFit === Melting temperature and std error: 2024.6085781350052 47.812024542959790 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2.5 1.5 4 2200 0 4 4 2400 0 1 1 2800 0 1 1 current fit 1 2024.6085781350052 47.812024542959790 possibilities: current fit 0 2024.6085781350052 47.812024542959790 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 maise_half maise_quarter maise_eighth 1000/1 -7.251703 0.127333 990.248829 15.471247 1191.701667 0.00000046 up 9.81792151e-09 P1 (1) solid solid solid 0.00000000e+00 9.54799373e-09 Both original halves agree 11100 RESOLVED 0.998262 0.998234 0.997272 1500/1 -7.062994 0.192273 1495.275455 15.915793 7633.290082 -0.00000231 down 2.64487253e-07 P1 (1) solid solid solid 1.37639254e-07 3.91335252e-07 Both original halves agree 11100 RESOLVED 0.950083 0.947391 0.942877 1750/1 -7.125261 0.227198 1766.879190 16.051496 -7017.030700 -0.00000249 down 1.40506389e-06 P1 (1) solid solid solid 0.00000000e+00 2.81825242e-06 Both original halves agree 51100 RESOLVED 0.959904 0.982610 0.991645 1875/1 -6.970954 0.238289 1853.138110 16.250282 10159.101345 -0.00000456 down 1.02127302e-06 P1 (1) solid solid solid 9.97504419e-08 1.77799718e-06 Both original halves agree 11100 RESOLVED 0.935499 0.931521 0.924740 1875/2 -6.994842 0.236286 1837.555700 16.274108 3058.648678 -0.00000453 down 1.59356918e-07 P1 (1) solid solid solid 0.00000000e+00 2.81859965e-07 Both original halves agree 31200 RESOLVED 0.941477 0.954863 0.957091 1875/3 -7.106617 0.241518 1878.244725 16.027505 -1169.943821 -0.00000682 down 3.76996493e-07 P1 (1) solid solid solid 1.43690651e-08 7.39623920e-07 Both original halves agree 31300 RESOLVED 0.971632 0.991316 0.995048 1875/4 -7.007810 0.244349 1900.262235 16.197738 4634.264280 -0.00000190 down 1.06385541e-06 P1 (1) solid solid solid 1.12731979e-08 1.94543164e-06 Both original halves agree 51400 RESOLVED 0.933290 0.944656 0.947670 2000/1 -7.091727 0.259945 2021.553875 16.147928 -4202.659041 -0.00000172 down 1.00681122e-06 P1 (1) solid solid solid 0.00000000e+00 2.14185802e-06 Both original halves agree 71100 RESOLVED 0.945582 0.967858 0.988220 2000/2 -6.907507 0.254931 1982.559020 16.571223 3116.318137 -0.00000030 down 6.33689305e-06 P1 (1) unresolved unresolved unresolved 3.47982533e-06 9.19396078e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000 0.862543 0.881525 0.903293 2000/3 -6.880034 0.256400 1993.982415 16.679187 502.410172 0.00000008 up 4.35328278e-06 P1 (1) unresolved solid unresolved 1.82751972e-06 6.87904584e-06 Motion lies between the solid and liquid cutoffs 81300 CONTINUE +10000 0.868191 0.878769 0.869299 2000/4 -6.914713 0.256920 1998.029025 16.519988 5978.540092 -0.00000033 down 7.68510378e-06 P1 (1) unresolved unresolved liquid 3.22528907e-06 1.21449185e-05 Motion lies between the solid and liquid cutoffs 81400 CONTINUE +10000 0.904735 0.890615 0.901699 2200/1 -6.713201 0.277520 2158.230995 17.236387 61.568854 0.00001058 up 3.61045058e-05 P1 (1) liquid liquid liquid 3.01855342e-05 4.20234774e-05 Both original halves agree 21100 RESOLVED 0.759103 0.704293 0.669528 2200/2 -6.705996 0.283945 2208.195445 17.342188 -2730.179923 0.00000569 up 3.29079132e-05 P1 (1) liquid liquid liquid 2.51186018e-05 4.06972245e-05 Both original halves agree 21200 RESOLVED 0.626151 0.613497 0.648160 2200/3 -6.724565 0.285549 2220.672405 17.228920 -1304.648555 0.00000337 up 3.38724560e-05 P1 (1) liquid liquid liquid 2.75700900e-05 4.01748219e-05 Both original halves agree 11300 RESOLVED 0.652688 0.674704 0.693797 2200/4 -6.715796 0.283408 2204.020885 17.238168 -1976.653372 0.00000593 up 3.88806533e-05 P1 (1) liquid liquid liquid 2.53699891e-05 4.47325684e-05 Both original halves agree 31400 RESOLVED 0.631403 0.624941 0.663661 2400/1 -6.648669 0.305349 2374.650165 17.586715 -1293.986565 0.00000859 up 4.68732558e-05 P1 (1) liquid liquid liquid 3.36295176e-05 5.27247415e-05 Both original halves agree 11100 RESOLVED 0.600300 0.659105 0.677584 2800/1 -6.547037 0.356661 2773.699085 18.192036 -2523.158749 0.00000621 up 9.78527375e-05 P1 (1) liquid liquid liquid 9.94268514e-05 9.62786236e-05 Both original halves agree 11100 RESOLVED 0.600744 0.607480 0.627207 500/1 -7.349737 0.064603 502.406893 15.160271 -1712.208514 0.00000017 up 0.00000000e+00 Pnma (62) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999850 0.999815 0.999705 ====================================================================================================================================================== Wrote summary.csv and summary.out for 18 trajectories Wrote phase_pred.csv: {'solid': 9, 'unresolved': 3, 'liquid': 6} Wrote jobs_results.out (weighted counts); 3 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/f40b343f-11b5-44f8-b2f4-f504c3b95520/Ti4Si4/Dir_lammps/cost_table.out Collected 54 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 54 Total wall time = 4:24:02 Total seconds = 15842 Total GPU hours = 4.40 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2024.6085781350052 STD_LMP = 47.81202454295979 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.04478854 PBE_energy_eV_per_atom = -7.03009938 N_solid_PBE = 5 SEM_lammps_solid_PBE = 2.47452639e-02 eV/atom SEM_PBE_solid = 2.53094332e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.91124340 PBE_energy_eV_per_atom = -6.90196127 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 1.06215237e-02 eV/atom SEM_PBE_liquid = 8.84534718e-03 eV/atom DH_LMP_raw_PBE = 0.13354514 eV/atom DH_LMP_PBE = 0.21425608 eV/atom DH_PBE = 0.20884905 eV/atom STD_DH_LMP_PBE = 2.69285138e-02 eV/atom STD_DH_PBE = 2.68105870e-02 eV/atom COV_DH_PBE_LMP = 5.68196506e-04 (eV/atom)^2 Cp_solid_PBE = -5.38072917e-04 eV/atom/K Cp_liquid_PBE = -5.38072917e-04 eV/atom/K Cp_avg_PBE = -8.07109375e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.12813811 eV/atom MT_PBE = 1973.51500494 K STD_PBE = 170.20213911 K === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 2024.6085781350052 STD_LMP = 47.81202454295979 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 ===