vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std from svn 13047 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.03.04 21:55:31 running on 64 total cores distrk: each k-point on 64 cores, 1 groups distr: one band on NCORES_PER_BAND= 8 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Ti_sv 26Sep2005 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Ti_sv 26Sep2005 VRHFIN =Ti: 3p4s3d LEXCH = PE EATOM = 1588.0892 eV, 116.7213 Ry TITEL = PAW_PBE Ti_sv 26Sep2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.000 partial core radius POMASS = 47.880; ZVAL = 12.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A) ENMAX = 274.610; ENMIN = 205.957 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 482.848 RMAX = 2.348 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.381 radius for radial grids RDEPT = 1.930 core radius for aug-charge Atomic configuration 8 entries n l j E occ. 1 0 0.50 -4865.3608 2.0000 2 0 0.50 -533.1368 2.0000 2 1 1.50 -440.5031 6.0000 3 0 0.50 -59.3186 2.0000 4 0 0.50 -3.7291 1.0000 3 1 1.50 -35.7012 6.0000 3 2 2.50 -1.9157 3.0000 4 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 0 -59.3185931 23 1.800 0 -3.7290822 23 2.300 1 -35.7012045 23 2.300 1 -1.3605826 23 2.300 2 -1.9156920 23 2.300 2 -0.0236318 23 2.300 3 -1.3605826 23 2.300 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection opertators | | So try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- PAW_PBE Ti_sv 26Sep2005 : energy of atom 1 EATOM=-1588.0892 kinetic energy error for atom= 0.0036 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.0194 (will be added to EATOM!!) POSCAR: TiO2_Rut positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.250 0.250 0.000- 25 1.96 28 1.96 57 1.96 60 1.96 27 2.00 26 2.00 2 0.000 0.000 0.167- 31 1.96 34 1.96 47 1.96 50 1.96 28 2.00 37 2.00 3 0.750 0.250 0.000- 29 1.96 32 1.96 61 1.96 64 1.96 31 2.00 30 2.00 4 0.500 0.000 0.167- 27 1.96 38 1.96 43 1.96 54 1.96 33 2.00 32 2.00 5 0.250 0.750 0.000- 33 1.96 36 1.96 65 1.96 68 1.96 35 2.00 34 2.00 6 0.000 0.500 0.167- 26 1.96 39 1.96 42 1.96 55 1.96 36 2.00 29 2.00 7 0.750 0.750 0.000- 37 1.96 40 1.96 69 1.96 72 1.96 39 2.00 38 2.00 8 0.500 0.500 0.167- 30 1.96 35 1.96 46 1.96 51 1.96 25 2.00 40 2.00 9 0.250 0.250 0.333- 41 1.96 44 1.96 25 1.96 28 1.96 43 2.00 42 2.00 10 0.000 0.000 0.500- 47 1.96 50 1.96 63 1.96 66 1.96 44 2.00 53 2.00 11 0.750 0.250 0.333- 45 1.96 48 1.96 29 1.96 32 1.96 47 2.00 46 2.00 12 0.500 0.000 0.500- 43 1.96 54 1.96 59 1.96 70 1.96 49 2.00 48 2.00 13 0.250 0.750 0.333- 49 1.96 52 1.96 33 1.96 36 1.96 51 2.00 50 2.00 14 0.000 0.500 0.500- 42 1.96 55 1.96 58 1.96 71 1.96 52 2.00 45 2.00 15 0.750 0.750 0.333- 53 1.96 56 1.96 37 1.96 40 1.96 55 2.00 54 2.00 16 0.500 0.500 0.500- 46 1.96 51 1.96 62 1.96 67 1.96 41 2.00 56 2.00 17 0.250 0.250 0.667- 41 1.96 44 1.96 57 1.96 60 1.96 59 2.00 58 2.00 18 0.000 0.000 0.833- 31 1.96 34 1.96 63 1.96 66 1.96 60 2.00 69 2.00 19 0.750 0.250 0.667- 45 1.96 48 1.96 61 1.96 64 1.96 63 2.00 62 2.00 20 0.500 0.000 0.833- 27 1.96 38 1.96 59 1.96 70 1.96 65 2.00 64 2.00 21 0.250 0.750 0.667- 49 1.96 52 1.96 65 1.96 68 1.96 67 2.00 66 2.00 22 0.000 0.500 0.833- 26 1.96 39 1.96 58 1.96 71 1.96 68 2.00 61 2.00 23 0.750 0.750 0.667- 53 1.96 56 1.96 69 1.96 72 1.96 71 2.00 70 2.00 24 0.500 0.500 0.833- 30 1.96 35 1.96 62 1.96 67 1.96 57 2.00 72 2.00 25 0.347 0.347 0.167- 1 1.96 9 1.96 8 2.00 26 0.097 0.403 0.000- 6 1.96 22 1.96 1 2.00 27 0.403 0.097 0.000- 4 1.96 20 1.96 1 2.00 28 0.153 0.153 0.167- 1 1.96 9 1.96 2 2.00 29 0.847 0.347 0.167- 3 1.96 11 1.96 6 2.00 30 0.597 0.403 0.000- 8 1.96 24 1.96 3 2.00 31 0.903 0.097 0.000- 2 1.96 18 1.96 3 2.00 32 0.653 0.153 0.167- 3 1.96 11 1.96 4 2.00 33 0.347 0.847 0.167- 5 1.96 13 1.96 4 2.00 34 0.097 0.903 0.000- 2 1.96 18 1.96 5 2.00 35 0.403 0.597 0.000- 8 1.96 24 1.96 5 2.00 36 0.153 0.653 0.167- 5 1.96 13 1.96 6 2.00 37 0.847 0.847 0.167- 7 1.96 15 1.96 2 2.00 38 0.597 0.903 0.000- 4 1.96 20 1.96 7 2.00 39 0.903 0.597 0.000- 6 1.96 22 1.96 7 2.00 40 0.653 0.653 0.167- 7 1.96 15 1.96 8 2.00 41 0.347 0.347 0.500- 9 1.96 17 1.96 16 2.00 42 0.097 0.403 0.333- 14 1.96 6 1.96 9 2.00 43 0.403 0.097 0.333- 12 1.96 4 1.96 9 2.00 44 0.153 0.153 0.500- 9 1.96 17 1.96 10 2.00 45 0.847 0.347 0.500- 11 1.96 19 1.96 14 2.00 46 0.597 0.403 0.333- 16 1.96 8 1.96 11 2.00 47 0.903 0.097 0.333- 10 1.96 2 1.96 11 2.00 48 0.653 0.153 0.500- 11 1.96 19 1.96 12 2.00 49 0.347 0.847 0.500- 13 1.96 21 1.96 12 2.00 50 0.097 0.903 0.333- 10 1.96 2 1.96 13 2.00 51 0.403 0.597 0.333- 16 1.96 8 1.96 13 2.00 52 0.153 0.653 0.500- 13 1.96 21 1.96 14 2.00 53 0.847 0.847 0.500- 15 1.96 23 1.96 10 2.00 54 0.597 0.903 0.333- 12 1.96 4 1.96 15 2.00 55 0.903 0.597 0.333- 14 1.96 6 1.96 15 2.00 56 0.653 0.653 0.500- 15 1.96 23 1.96 16 2.00 57 0.347 0.347 0.833- 1 1.96 17 1.96 24 2.00 58 0.097 0.403 0.667- 14 1.96 22 1.96 17 2.00 59 0.403 0.097 0.667- 12 1.96 20 1.96 17 2.00 60 0.153 0.153 0.833- 1 1.96 17 1.96 18 2.00 61 0.847 0.347 0.833- 3 1.96 19 1.96 22 2.00 62 0.597 0.403 0.667- 16 1.96 24 1.96 19 2.00 63 0.903 0.097 0.667- 10 1.96 18 1.96 19 2.00 64 0.653 0.153 0.833- 3 1.96 19 1.96 20 2.00 65 0.347 0.847 0.833- 5 1.96 21 1.96 20 2.00 66 0.097 0.903 0.667- 10 1.96 18 1.96 21 2.00 67 0.403 0.597 0.667- 16 1.96 24 1.96 21 2.00 68 0.153 0.653 0.833- 5 1.96 21 1.96 22 2.00 69 0.847 0.847 0.833- 7 1.96 23 1.96 18 2.00 70 0.597 0.903 0.667- 12 1.96 20 1.96 23 2.00 71 0.903 0.597 0.667- 14 1.96 22 1.96 23 2.00 72 0.653 0.653 0.833- 7 1.96 23 1.96 24 2.00 LATTYP: Found a simple tetragonal cell. ALAT = 9.2923379300 C/A-ratio = 0.9581038741 Lattice vectors: A1 = ( 9.2923379300, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.2923379300, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 8.9030249700) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns following result: LATTYP: Found a simple tetragonal cell. ALAT = 4.6461689650 C/A-ratio = 1.2774683318 Lattice vectors: A1 = ( 4.6461689650, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 4.6461689650, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 5.9353337171) 6 primitive cells build up your supercell.