vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.16 07:22:32 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 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= 2 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= 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 = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 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 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 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 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 <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, 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 Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title 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 0.656 0.659 0.003- 17 2.77 11 2.77 7 2.77 3 2.77 10 2.77 2 2.77 5 2.77 18 2.77 19 2.77 2 0.406 0.909 0.003- 21 2.77 15 2.77 3 2.77 4 2.77 11 2.77 8 2.77 1 2.77 19 2.77 23 2.77 3 0.406 0.659 0.003- 19 2.77 14 2.77 2 2.77 1 2.77 12 2.77 7 2.77 4 2.77 25 2.77 26 2.77 4 0.156 0.909 0.003- 23 2.77 12 2.77 8 2.77 2 2.77 9 2.77 3 2.77 6 2.77 26 2.77 32 2.77 5 0.906 0.409 0.003- 20 2.77 10 2.77 6 2.77 16 2.77 7 2.77 8 2.77 1 2.77 24 2.77 18 2.77 6 0.906 0.159 0.003- 24 2.77 9 2.77 5 2.77 13 2.77 8 2.77 4 2.77 7 2.77 32 2.77 29 2.77 7 0.656 0.409 0.003- 18 2.77 13 2.77 1 2.77 14 2.77 5 2.77 6 2.77 3 2.77 29 2.77 25 2.77 8 0.156 0.159 0.003- 22 2.77 16 2.77 4 2.77 6 2.77 15 2.77 2 2.77 5 2.77 23 2.77 24 2.77 9 0.906 0.909 0.003- 32 2.77 10 2.77 6 2.77 11 2.77 4 2.77 13 2.77 12 2.77 28 2.77 30 2.77 10 0.906 0.659 0.003- 28 2.77 9 2.77 5 2.77 12 2.77 1 2.77 16 2.77 11 2.77 20 2.77 17 2.77 11 0.656 0.909 0.003- 30 2.77 13 2.77 1 2.77 2 2.77 9 2.77 15 2.77 10 2.77 17 2.77 21 2.77 12 0.156 0.659 0.003- 26 2.77 16 2.77 4 2.77 3 2.77 10 2.77 9 2.77 14 2.77 27 2.77 28 2.77 13 0.656 0.159 0.003- 29 2.77 11 2.77 7 2.77 15 2.77 6 2.77 9 2.77 14 2.77 30 2.77 31 2.77 14 0.406 0.409 0.003- 25 2.77 15 2.77 3 2.77 16 2.77 7 2.77 13 2.77 12 2.77 31 2.77 27 2.77 15 0.406 0.159 0.003- 31 2.77 14 2.77 2 2.77 8 2.77 13 2.77 16 2.77 11 2.77 21 2.77 22 2.77 16 0.156 0.409 0.003- 27 2.77 12 2.77 8 2.77 14 2.77 5 2.77 15 2.77 10 2.77 22 2.77 20 2.77 17 0.739 0.742 0.081- 40 2.76 38 2.77 36 2.77 1 2.77 30 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 11 2.77 10 2.77 18 0.739 0.492 0.081- 36 2.76 41 2.76 7 2.77 17 2.77 29 2.77 25 2.77 20 2.77 19 2.77 24 2.77 1 2.77 5 2.77 44 2.78 19 0.489 0.742 0.081- 38 2.76 45 2.77 3 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77 23 2.77 2 2.77 1 2.77 41 2.77 20 0.989 0.492 0.081- 36 2.76 35 2.76 5 2.77 24 2.77 28 2.77 27 2.77 18 2.77 22 2.77 17 2.77 10 2.77 16 2.77 34 2.78 21 0.489 0.992 0.081- 39 2.77 37 2.77 2 2.77 19 2.77 31 2.77 30 2.77 23 2.77 22 2.77 17 2.77 15 2.77 11 2.77 38 2.77 22 0.239 0.242 0.081- 35 2.76 39 2.77 8 2.77 23 2.77 27 2.77 24 2.77 31 2.77 20 2.77 21 2.77 16 2.77 15 2.77 33 2.78 23 0.239 0.992 0.081- 39 2.76 46 2.77 45 2.77 4 2.77 26 2.77 22 2.77 32 2.77 21 2.77 24 2.77 19 2.77 8 2.77 2 2.77 24 0.989 0.242 0.081- 35 2.75 44 2.77 46 2.77 6 2.77 32 2.77 20 2.77 22 2.77 29 2.77 23 2.77 18 2.77 5 2.77 8 2.77 25 0.489 0.492 0.081- 41 2.76 14 2.77 31 2.77 19 2.77 18 2.77 27 2.77 26 2.77 29 2.77 3 2.77 7 2.77 42 2.77 43 2.79 26 0.239 0.742 0.081- 45 2.76 12 2.77 27 2.77 23 2.77 28 2.77 19 2.77 32 2.77 25 2.77 4 2.77 3 2.77 47 2.78 43 2.80 27 0.239 0.492 0.081- 16 2.77 22 2.77 26 2.77 25 2.77 20 2.77 28 2.77 31 2.77 12 2.77 14 2.77 34 2.78 33 2.78 43 2.79 28 0.989 0.742 0.081- 40 2.77 10 2.77 32 2.77 20 2.77 17 2.77 26 2.77 27 2.77 30 2.77 9 2.77 12 2.77 47 2.78 34 2.78 29 0.739 0.242 0.081- 48 2.76 44 2.76 13 2.77 18 2.77 30 2.77 24 2.77 31 2.77 25 2.77 32 2.77 7 2.77 6 2.77 42 2.78 30 0.739 0.992 0.081- 48 2.76 37 2.77 40 2.77 11 2.77 29 2.77 17 2.77 32 2.77 21 2.77 28 2.77 31 2.77 13 2.77 9 2.77 31 0.489 0.242 0.081- 37 2.77 42 2.77 15 2.77 21 2.77 25 2.77 22 2.77 29 2.77 27 2.77 30 2.77 14 2.77 13 2.77 33 2.77 32 0.989 0.992 0.081- 46 2.76 48 2.76 9 2.77 24 2.77 28 2.77 23 2.77 30 2.77 29 2.77 26 2.77 6 2.77 4 2.77 47 2.79 33 0.323 0.325 0.159- 42 2.76 43 2.76 37 2.77 31 2.77 34 2.77 39 2.78 22 2.78 27 2.78 35 2.78 51 2.78 50 2.81 49 2.82 34 0.073 0.576 0.160- 47 2.76 43 2.76 40 2.77 33 2.77 27 2.78 35 2.78 36 2.78 28 2.78 20 2.78 51 2.79 55 2.79 53 2.81 35 0.072 0.325 0.159- 24 2.75 22 2.76 20 2.76 36 2.77 39 2.77 44 2.77 46 2.77 34 2.78 51 2.78 33 2.78 58 2.81 57 2.82 36 0.823 0.574 0.159- 18 2.76 20 2.76 35 2.77 44 2.77 17 2.77 41 2.77 38 2.77 40 2.78 34 2.78 55 2.78 64 2.81 58 2.81 37 0.572 0.075 0.159- 21 2.77 30 2.77 33 2.77 40 2.77 31 2.77 48 2.77 39 2.78 42 2.78 38 2.78 52 2.80 50 2.80 56 2.81 38 0.572 0.825 0.159- 19 2.76 17 2.77 45 2.77 40 2.77 41 2.77 21 2.77 39 2.77 36 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.322 0.075 0.159- 23 2.76 21 2.77 22 2.77 35 2.77 45 2.77 46 2.77 38 2.77 37 2.78 33 2.78 50 2.80 57 2.80 61 2.81 40 0.822 0.825 0.159- 17 2.76 28 2.77 37 2.77 30 2.77 38 2.77 34 2.77 47 2.78 48 2.78 36 2.78 54 2.79 55 2.80 56 2.81 41 0.572 0.575 0.159- 25 2.76 42 2.76 18 2.76 36 2.77 38 2.77 44 2.77 19 2.77 45 2.77 43 2.78 62 2.80 64 2.81 60 2.82 42 0.572 0.326 0.159- 33 2.76 41 2.76 43 2.77 31 2.77 44 2.77 25 2.77 37 2.78 29 2.78 48 2.78 60 2.81 49 2.81 52 2.81 43 0.322 0.575 0.160- 34 2.76 47 2.76 33 2.76 42 2.77 45 2.77 41 2.78 27 2.79 25 2.79 26 2.80 62 2.80 53 2.82 49 2.83 44 0.822 0.325 0.159- 48 2.76 29 2.76 24 2.77 46 2.77 36 2.77 41 2.77 35 2.77 42 2.77 18 2.78 58 2.80 60 2.80 59 2.81 45 0.322 0.825 0.159- 26 2.76 19 2.77 47 2.77 38 2.77 23 2.77 41 2.77 46 2.77 39 2.77 43 2.77 63 2.80 61 2.80 62 2.81 46 0.072 0.075 0.159- 32 2.76 48 2.76 23 2.77 44 2.77 24 2.77 35 2.77 45 2.77 39 2.77 47 2.78 63 2.80 57 2.80 59 2.81 47 0.073 0.824 0.160- 34 2.76 43 2.76 45 2.77 40 2.78 28 2.78 46 2.78 26 2.78 48 2.78 32 2.79 54 2.80 63 2.80 53 2.82 48 0.822 0.076 0.159- 32 2.76 30 2.76 44 2.76 29 2.76 46 2.76 37 2.77 42 2.78 40 2.78 47 2.78 54 2.80 52 2.81 59 2.81 49 0.408 0.405 0.240- 52 2.76 60 2.77 50 2.77 62 2.80 51 2.80 53 2.81 42 2.81 33 2.82 43 2.83 50 0.406 0.156 0.238- 56 2.76 61 2.76 57 2.77 51 2.77 49 2.77 52 2.78 39 2.80 37 2.80 33 2.81 51 0.155 0.405 0.238- 57 2.75 58 2.76 50 2.77 35 2.78 33 2.78 34 2.79 55 2.80 53 2.80 49 2.80 52 0.656 0.157 0.238- 54 2.74 49 2.76 56 2.77 59 2.77 50 2.78 60 2.78 37 2.80 48 2.81 42 2.81 53 0.154 0.659 0.240- 68 2.64 67 2.64 54 2.78 55 2.79 63 2.79 51 2.80 49 2.81 34 2.81 62 2.82 47 2.82 43 2.82 54 0.903 0.910 0.238- 52 2.74 59 2.76 56 2.77 53 2.78 40 2.79 47 2.80 55 2.80 48 2.80 63 2.80 55 0.903 0.658 0.238- 64 2.74 56 2.76 58 2.77 36 2.78 53 2.79 34 2.79 54 2.80 51 2.80 40 2.80 56 0.655 0.908 0.238- 50 2.76 55 2.76 61 2.76 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81 37 2.81 57 0.156 0.157 0.238- 63 2.75 51 2.75 59 2.77 50 2.77 58 2.77 61 2.77 39 2.80 46 2.80 35 2.82 58 0.906 0.407 0.238- 60 2.76 51 2.76 55 2.77 59 2.77 57 2.77 64 2.77 44 2.80 35 2.81 36 2.81 59 0.906 0.157 0.239- 54 2.76 60 2.76 63 2.77 58 2.77 57 2.77 52 2.77 46 2.81 48 2.81 44 2.81 60 0.657 0.407 0.239- 65 2.21 58 2.76 59 2.76 64 2.77 62 2.77 49 2.77 52 2.78 44 2.80 42 2.81 41 2.82 61 0.406 0.907 0.238- 62 2.75 63 2.76 50 2.76 56 2.76 57 2.77 64 2.77 38 2.80 45 2.80 39 2.81 62 0.408 0.658 0.239- 66 2.25 64 2.74 61 2.75 60 2.77 63 2.79 41 2.80 49 2.80 43 2.80 45 2.81 53 2.82 63 0.157 0.909 0.238- 57 2.75 61 2.76 59 2.77 62 2.79 53 2.79 47 2.80 45 2.80 54 2.80 46 2.80 64 0.656 0.657 0.238- 62 2.74 55 2.74 60 2.77 56 2.77 58 2.77 61 2.77 41 2.81 36 2.81 38 2.81 65 0.662 0.332 0.309- 71 1.03 60 2.21 66 0.478 0.605 0.312- 69 1.02 62 2.25 67 0.238 0.570 0.325- 70 1.00 68 1.58 53 2.64 68 0.166 0.735 0.325- 70 0.98 67 1.58 53 2.64 69 0.478 0.592 0.347- 66 1.02 70 0.150 0.659 0.317- 68 0.98 67 1.00 71 0.649 0.333 0.344- 65 1.03 72 0.396 0.424 0.329- 73 0.495 0.443 0.360- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6657 direct lattice vectors reciprocal lattice vectors 11.086898000 0.000000000 0.000000000 0.090196555 -0.052074997 0.000000000 5.543448330 9.601535700 0.000000000 0.000000000 0.104150006 0.000000000 0.000000000 0.000000000 29.052414000 0.000000000 0.000000000 0.034420548 length of vectors 11.086898000 11.086897997 29.052414000 0.104150006 0.104150006 0.034420548 position of ions in fractional coordinates (direct lattice) 0.655562240 0.659155610 0.003415910 0.405562240 0.909155610 0.003415910 0.405562240 0.659155610 0.003415910 0.155562240 0.909155610 0.003415910 0.905562240 0.409155610 0.003415910 0.905562240 0.159155610 0.003415910 0.655562240 0.409155610 0.003415910 0.155562240 0.159155610 0.003415910 0.905562240 0.909155610 0.003415910 0.905562240 0.659155610 0.003415910 0.655562240 0.909155610 0.003415910 0.155562240 0.659155610 0.003415910 0.655562240 0.159155610 0.003415910 0.405562240 0.409155610 0.003415910 0.405562240 0.159155610 0.003415910 0.155562240 0.409155610 0.003415910 0.738895240 0.742488610 0.081313110 0.738895240 0.492488610 0.081313110 0.488895240 0.742488610 0.081313110 0.988895240 0.492488610 0.081313110 0.488895240 0.992488610 0.081313110 0.238895240 0.242488610 0.081313110 0.238895240 0.992488610 0.081313110 0.988895240 0.242488610 0.081313110 0.488895240 0.492488610 0.081313110 0.238895240 0.742488610 0.081313110 0.238895240 0.492488610 0.081313110 0.988895240 0.742488610 0.081313110 0.738895240 0.242488610 0.081313110 0.738895240 0.992488610 0.081313110 0.488895240 0.242488610 0.081313110 0.988895240 0.992488610 0.081313110 0.323248240 0.325287610 0.159495950 0.072902240 0.575529610 0.159631640 0.072299240 0.324912610 0.158648520 0.822522240 0.574402610 0.158814360 0.572472240 0.075191610 0.159053990 0.572293240 0.824762610 0.159018280 0.322164240 0.075204610 0.158946070 0.822037240 0.825180610 0.159004790 0.572429240 0.574710610 0.158950840 0.571726240 0.325889610 0.159306310 0.321788240 0.575045610 0.160068840 0.822377240 0.324672610 0.159080970 0.322349240 0.824935610 0.158957180 0.072060240 0.074974610 0.158906400 0.072924240 0.824085610 0.159634810 0.822386240 0.075540610 0.158749290 0.408283240 0.405461610 0.239618850 0.406134240 0.156289610 0.238327870 0.155453240 0.405445610 0.237666900 0.656476240 0.156514610 0.238288190 0.154210240 0.658565610 0.239783900 0.903488240 0.909687610 0.237874790 0.903232240 0.657666610 0.237789890 0.655111240 0.907625610 0.238355640 0.155975240 0.157169610 0.238291370 0.906072240 0.406861610 0.238297710 0.906258240 0.157344610 0.238502430 0.657447240 0.407084610 0.238747610 0.406061240 0.907362610 0.238362780 0.408488240 0.657938610 0.238506400 0.156582240 0.908888610 0.238195360 0.656156240 0.657176610 0.238471490 0.661658240 0.331720610 0.309448770 0.477741240 0.605314610 0.312124370 0.238318240 0.570383610 0.324538320 0.166253240 0.734948610 0.324858880 0.477928240 0.591781610 0.346942130 0.149949240 0.658570610 0.316792400 0.648552240 0.332574610 0.344425220 0.396335240 0.424205610 0.329426930 0.494699240 0.443101610 0.360210650 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065518 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716669 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420548 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716669 0.034716669 0.034420548 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985184 1.861727 13.205632 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086898000 0.000000000 0.000000000 0.090196555 -0.052074997 0.000000000 5.543448330 9.601535700 0.000000000 0.000000000 0.104150006 0.000000000 0.000000000 0.000000000 29.052414000 0.000000000 0.000000000 0.034420548 length of vectors 11.086898000 11.086897997 29.052414000 0.104150006 0.104150006 0.034420548 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735834 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.65556224 0.65915561 0.00341591 0.40556224 0.90915561 0.00341591 0.40556224 0.65915561 0.00341591 0.15556224 0.90915561 0.00341591 0.90556224 0.40915561 0.00341591 0.90556224 0.15915561 0.00341591 0.65556224 0.40915561 0.00341591 0.15556224 0.15915561 0.00341591 0.90556224 0.90915561 0.00341591 0.90556224 0.65915561 0.00341591 0.65556224 0.90915561 0.00341591 0.15556224 0.65915561 0.00341591 0.65556224 0.15915561 0.00341591 0.40556224 0.40915561 0.00341591 0.40556224 0.15915561 0.00341591 0.15556224 0.40915561 0.00341591 0.73889524 0.74248861 0.08131311 0.73889524 0.49248861 0.08131311 0.48889524 0.74248861 0.08131311 0.98889524 0.49248861 0.08131311 0.48889524 0.99248861 0.08131311 0.23889524 0.24248861 0.08131311 0.23889524 0.99248861 0.08131311 0.98889524 0.24248861 0.08131311 0.48889524 0.49248861 0.08131311 0.23889524 0.74248861 0.08131311 0.23889524 0.49248861 0.08131311 0.98889524 0.74248861 0.08131311 0.73889524 0.24248861 0.08131311 0.73889524 0.99248861 0.08131311 0.48889524 0.24248861 0.08131311 0.98889524 0.99248861 0.08131311 0.32324824 0.32528761 0.15949595 0.07290224 0.57552961 0.15963164 0.07229924 0.32491261 0.15864852 0.82252224 0.57440261 0.15881436 0.57247224 0.07519161 0.15905399 0.57229324 0.82476261 0.15901828 0.32216424 0.07520461 0.15894607 0.82203724 0.82518061 0.15900479 0.57242924 0.57471061 0.15895084 0.57172624 0.32588961 0.15930631 0.32178824 0.57504561 0.16006884 0.82237724 0.32467261 0.15908097 0.32234924 0.82493561 0.15895718 0.07206024 0.07497461 0.15890640 0.07292424 0.82408561 0.15963481 0.82238624 0.07554061 0.15874929 0.40828324 0.40546161 0.23961885 0.40613424 0.15628961 0.23832787 0.15545324 0.40544561 0.23766690 0.65647624 0.15651461 0.23828819 0.15421024 0.65856561 0.23978390 0.90348824 0.90968761 0.23787479 0.90323224 0.65766661 0.23778989 0.65511124 0.90762561 0.23835564 0.15597524 0.15716961 0.23829137 0.90607224 0.40686161 0.23829771 0.90625824 0.15734461 0.23850243 0.65744724 0.40708461 0.23874761 0.40606124 0.90736261 0.23836278 0.40848824 0.65793861 0.23850640 0.15658224 0.90888861 0.23819536 0.65615624 0.65717661 0.23847149 0.66165824 0.33172061 0.30944877 0.47774124 0.60531461 0.31212437 0.23831824 0.57038361 0.32453832 0.16625324 0.73494861 0.32485888 0.47792824 0.59178161 0.34694213 0.14994924 0.65857061 0.31679240 0.64855224 0.33257461 0.34442522 0.39633524 0.42420561 0.32942693 0.49469924 0.44310161 0.36021065 position of ions in cartesian coordinates (Angst): 10.92214675 6.32890612 0.09924043 9.53628434 8.72929005 0.09924043 8.15042225 6.32890612 0.09924043 6.76455984 8.72929005 0.09924043 12.30800917 3.92852220 0.09924043 10.92214709 1.52813827 0.09924043 9.53628467 3.92852220 0.09924043 2.60697359 1.52813827 0.09924043 15.07973334 8.72929005 0.09924043 13.69387125 6.32890612 0.09924043 12.30800884 8.72929005 0.09924043 5.37869775 6.32890612 0.09924043 8.15042259 1.52813827 0.09924043 6.76456017 3.92852220 0.09924043 5.37869809 1.52813827 0.09924043 3.99283567 3.92852220 0.09924043 12.30800340 7.12903090 2.36234214 10.92214132 4.72864697 2.36234214 9.53627890 7.12903090 2.36234214 13.69386582 4.72864697 2.36234214 10.92214099 9.52941482 2.36234214 3.99283024 2.32826305 2.36234214 8.15041649 9.52941482 2.36234214 12.30800374 2.32826305 2.36234214 8.15041682 4.72864697 2.36234214 6.76455440 7.12903090 2.36234214 5.37869232 4.72864697 2.36234214 15.07972790 7.12903090 2.36234214 9.53627924 2.32826305 2.36234214 13.69386549 9.52941482 2.36234214 6.76455474 2.32826305 2.36234214 16.46558999 9.52941482 2.36234214 5.38703532 3.12326060 4.63374237 3.99867835 5.52596810 4.63768449 2.60271056 3.11966002 4.60912248 12.30339137 5.51514717 4.61394054 6.76376214 0.72195493 4.62090237 10.91698569 7.91898764 4.61986490 3.98869494 0.72207975 4.61776703 13.68818911 7.92300109 4.61947299 9.53234317 5.51810444 4.61790561 8.14522272 3.12904072 4.62823287 6.75536902 5.52132095 4.65038621 10.91741842 3.11735566 4.62168620 8.14684107 7.92064871 4.61808980 1.21454241 0.71987139 4.61661452 5.37677961 7.91248740 4.63777659 9.53646783 0.72530586 4.61205010 6.77425012 3.89305412 6.96150603 5.36915227 1.50062027 6.92399995 3.97106101 3.89290050 6.90479717 8.14591577 1.50278062 6.92284715 5.36043763 6.32324122 6.96630113 15.05968822 8.73439806 6.91083688 13.65978459 6.31460943 6.90837033 12.29452717 8.71459970 6.92480673 2.60054319 1.50906962 6.92293953 12.30094682 3.90649627 6.92312373 10.91982438 1.51074989 6.92907134 9.54570299 3.90863742 6.93619441 9.53187729 8.71207449 6.92501417 8.17611614 6.31722105 6.92918667 6.77438837 8.72672644 6.92015021 10.91776189 6.30990468 6.92817245 9.17461348 3.18502728 8.99023378 8.65219866 5.81194984 9.06796642 5.80410209 5.47655859 9.42862163 5.91738236 7.05663532 9.43793467 8.57925243 5.68201226 10.07950639 5.31322408 6.32328922 9.20358396 9.03404270 3.19322699 10.00638408 6.74569026 4.07302531 9.57064755 7.94099089 4.25445593 10.46498893 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4467 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4243099E+04 (-0.2540631E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14210.701805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.007820 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64460801 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410758.07884824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.44214920 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00333469 eigenvalues EBANDS = 2479.00169954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4243.09908811 eV energy without entropy = 4243.10242280 energy(sigma->0) = 4243.10019967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4347523E+04 (-0.3945876E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14210.701805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.007820 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64460801 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410758.07884824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.44214920 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00201507 eigenvalues EBANDS = -1868.52277601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.42406781 eV energy without entropy = -104.42205274 energy(sigma->0) = -104.42339612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3221342E+03 (-0.3016994E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14210.701805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.007820 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64460801 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410758.07884824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.44214920 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01383562 eigenvalues EBANDS = -2190.67283522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.55827634 eV energy without entropy = -426.57211196 energy(sigma->0) = -426.56288821 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10944 total energy-change (2. order) :-0.8437147E+01 (-0.8333120E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14210.701805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.007820 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64460801 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410758.07884824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.44214920 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01697776 eigenvalues EBANDS = -2199.11312387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.99542284 eV energy without entropy = -435.01240061 energy(sigma->0) = -435.00108210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.2937137E+00 (-0.2925919E+00) number of electron 674.0000011 magnetization 69.8005921 augmentation part 188.6761175 magnetization 54.5014447 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14210.701805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.007820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10025E+02 rms(broyden)= 0.10025E+02 rms(prec ) = 0.10091E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64460801 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410758.07884824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.44214920 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01712099 eigenvalues EBANDS = -2199.40698077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.28913651 eV energy without entropy = -435.30625750 energy(sigma->0) = -435.29484351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9723 total energy-change (2. order) : 0.5347444E+02 (-0.1108088E+02) number of electron 674.0000011 magnetization 66.4752873 augmentation part 198.5638748 magnetization 48.9371455 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.177549 electrons x Angstroem Tr[quadrupol] -14202.672490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000922 eV added-field ion interaction 8.214000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68200E+01 rms(broyden)= 0.68198E+01 rms(prec ) = 0.70899E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0390 1.0390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.86550642 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410039.03231196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.19483136 PAW double counting = 52155.55700218 -50447.22157737 entropy T*S EENTRO = 0.00555555 eigenvalues EBANDS = -2788.42459164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.81469487 eV energy without entropy = -381.82025043 energy(sigma->0) = -381.81654672 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10526 total energy-change (2. order) :-0.2411701E+03 (-0.2555981E+02) number of electron 674.0000010 magnetization 64.5593330 augmentation part 187.8969618 magnetization 49.2698556 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -4.375948 electrons x Angstroem Tr[quadrupol] -14214.961937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.560206 eV added-field ion interaction -163.277685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12833E+02 rms(broyden)= 0.12832E+02 rms(prec ) = 0.15872E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7187 1.2420 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1189.81453733 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410764.71786922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.81157103 PAW double counting = 57153.51684931 -55489.49955726 entropy T*S EENTRO = -0.01608976 eigenvalues EBANDS = -2076.13510916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -622.98477714 eV energy without entropy = -622.96868738 energy(sigma->0) = -622.97941389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10205 total energy-change (2. order) : 0.1222755E+03 (-0.9492728E+01) number of electron 674.0000012 magnetization 62.3408656 augmentation part 197.9211432 magnetization 50.5513515 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.875238 electrons x Angstroem Tr[quadrupol] -14219.824575 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.241853 eV added-field ion interaction 107.282379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87301E+01 rms(broyden)= 0.87297E+01 rms(prec ) = 0.10326E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7131 1.5694 0.3948 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1460.69295446 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410468.84816145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.37167294 PAW double counting = 59576.49903705 -57939.59699729 entropy T*S EENTRO = -0.00543331 eigenvalues EBANDS = -2495.06324660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -500.70928360 eV energy without entropy = -500.70385030 energy(sigma->0) = -500.70747250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10270 total energy-change (2. order) : 0.9505764E+02 (-0.6238622E+01) number of electron 674.0000011 magnetization 60.4636384 augmentation part 201.6962786 magnetization 48.3366961 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.241201 electrons x Angstroem Tr[quadrupol] -14200.338667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001702 eV added-field ion interaction -5.401558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50416E+01 rms(broyden)= 0.50414E+01 rms(prec ) = 0.64517E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7021 1.7695 0.5479 0.3495 0.1415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.24916820 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -409943.66664155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.21063457 PAW double counting = 61566.48525134 -59950.39640731 entropy T*S EENTRO = 0.00500433 eigenvalues EBANDS = -2794.77954668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.65164650 eV energy without entropy = -405.65665083 energy(sigma->0) = -405.65331461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10099 total energy-change (2. order) : 0.2118604E+02 (-0.2173179E+01) number of electron 674.0000011 magnetization 58.6237591 augmentation part 201.4772476 magnetization 41.1827806 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.736041 electrons x Angstroem Tr[quadrupol] -14212.020326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015849 eV added-field ion interaction 31.855707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36265E+01 rms(broyden)= 0.36263E+01 rms(prec ) = 0.45210E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7252 2.0508 0.7297 0.3568 0.3568 0.1317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.49228654 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410231.72929354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.63683368 PAW double counting = 61653.52796630 -60032.34289045 entropy T*S EENTRO = 0.00293842 eigenvalues EBANDS = -2528.29433734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.46560580 eV energy without entropy = -384.46854422 energy(sigma->0) = -384.46658527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10005 total energy-change (2. order) :-0.6642671E+00 (-0.1342253E+01) number of electron 674.0000011 magnetization 57.1303585 augmentation part 201.1402808 magnetization 40.8292832 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.540860 electrons x Angstroem Tr[quadrupol] -14208.060653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008558 eV added-field ion interaction -13.725955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29612E+01 rms(broyden)= 0.29609E+01 rms(prec ) = 0.37846E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6792 2.0505 0.6588 0.6588 0.1299 0.2887 0.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.91791556 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410204.77357745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.25628778 PAW double counting = 62234.04218245 -60616.57041257 entropy T*S EENTRO = -0.00219148 eigenvalues EBANDS = -2505.24096777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.12987290 eV energy without entropy = -385.12768142 energy(sigma->0) = -385.12914240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9962 total energy-change (2. order) : 0.4335620E+01 (-0.5219921E+00) number of electron 674.0000011 magnetization 56.0109883 augmentation part 200.5771943 magnetization 40.2129568 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.380923 electrons x Angstroem Tr[quadrupol] -14213.365530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004245 eV added-field ion interaction 10.803606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18868E+01 rms(broyden)= 0.18866E+01 rms(prec ) = 0.22687E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6714 1.9327 0.8380 0.8380 0.3669 0.3669 0.2282 0.1292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.45178985 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410340.67843268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.37836444 PAW double counting = 62282.31420639 -60663.04590301 entropy T*S EENTRO = -0.00071158 eigenvalues EBANDS = -2390.45445717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.79425317 eV energy without entropy = -380.79354159 energy(sigma->0) = -380.79401597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) : 0.1435657E+01 (-0.1368296E+00) number of electron 674.0000011 magnetization 54.8715136 augmentation part 200.6660040 magnetization 38.7846354 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.193830 electrons x Angstroem Tr[quadrupol] -14212.061750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001099 eV added-field ion interaction 3.184077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12654E+01 rms(broyden)= 0.12653E+01 rms(prec ) = 0.13812E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6499 1.9788 0.8563 0.8563 0.4851 0.3356 0.3356 0.1293 0.2225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.83540629 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410310.93731383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.61062326 PAW double counting = 62120.42398494 -60499.58637487 entropy T*S EENTRO = -0.00865251 eigenvalues EBANDS = -2412.93715991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.35859604 eV energy without entropy = -379.34994353 energy(sigma->0) = -379.35571187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10207 total energy-change (2. order) :-0.1928720E+01 (-0.6323810E-01) number of electron 674.0000011 magnetization 52.3027655 augmentation part 200.7705308 magnetization 36.6481779 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.155649 electrons x Angstroem Tr[quadrupol] -14211.388468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000709 eV added-field ion interaction 3.021274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10300E+01 rms(broyden)= 0.10300E+01 rms(prec ) = 0.10586E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7019 2.1010 1.0855 1.0855 0.7017 0.3613 0.3613 0.1293 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.67299389 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410291.67929321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.69172818 PAW double counting = 62158.38276882 -60538.11053941 entropy T*S EENTRO = -0.00760983 eigenvalues EBANDS = -2431.47825533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.28731632 eV energy without entropy = -381.27970648 energy(sigma->0) = -381.28477971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10399 total energy-change (2. order) :-0.3909632E+01 (-0.5877159E-01) number of electron 674.0000011 magnetization 49.1100837 augmentation part 200.9328224 magnetization 33.8838275 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.113616 electrons x Angstroem Tr[quadrupol] -14210.885724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000378 eV added-field ion interaction 5.934234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11431E+01 rms(broyden)= 0.11430E+01 rms(prec ) = 0.13027E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7114 2.1402 1.2097 1.2097 0.7535 0.3938 0.3938 0.4077 0.1293 0.2616 0.2145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.58628512 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410283.37406507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.98391517 PAW double counting = 62321.41942483 -60702.95807383 entropy T*S EENTRO = -0.00408651 eigenvalues EBANDS = -2442.09123903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.19694873 eV energy without entropy = -385.19286223 energy(sigma->0) = -385.19558656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11108 total energy-change (2. order) :-0.3274813E+01 (-0.9422553E-01) number of electron 674.0000011 magnetization 46.0216469 augmentation part 200.7363515 magnetization 31.1863002 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.179784 electrons x Angstroem Tr[quadrupol] -14211.885044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000946 eV added-field ion interaction 6.171801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97229E+00 rms(broyden)= 0.97227E+00 rms(prec ) = 0.10929E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7180 2.0578 1.4594 0.9708 0.9708 0.7305 0.4480 0.3452 0.3452 0.1293 0.2203 0.2203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.82328367 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410323.19596342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.21149307 PAW double counting = 62357.16145954 -60738.57714065 entropy T*S EENTRO = -0.00086973 eigenvalues EBANDS = -2404.13491502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.47176194 eV energy without entropy = -388.47089221 energy(sigma->0) = -388.47147203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11506 total energy-change (2. order) :-0.4424005E+01 (-0.1309836E+00) number of electron 674.0000011 magnetization 43.2777954 augmentation part 200.3927373 magnetization 29.3057616 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.218746 electrons x Angstroem Tr[quadrupol] -14213.430976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001400 eV added-field ion interaction 5.551351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68591E+00 rms(broyden)= 0.68588E+00 rms(prec ) = 0.70697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7441 2.0297 2.0297 0.9501 0.9501 0.6955 0.6955 0.3601 0.3601 0.1293 0.2880 0.2322 0.2086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.20237982 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410378.44605004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.43718011 PAW double counting = 62258.47686605 -60638.42297798 entropy T*S EENTRO = -0.00986327 eigenvalues EBANDS = -2351.37419262 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.89576735 eV energy without entropy = -392.88590408 energy(sigma->0) = -392.89247959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11352 total energy-change (2. order) :-0.4017821E+01 (-0.9227167E-01) number of electron 674.0000011 magnetization 40.3950774 augmentation part 200.2484488 magnetization 27.0933330 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.122646 electrons x Angstroem Tr[quadrupol] -14214.358077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000440 eV added-field ion interaction 2.380661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66686E+00 rms(broyden)= 0.66684E+00 rms(prec ) = 0.70959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7727 2.3016 2.3016 0.9273 0.9273 0.8224 0.8224 0.3608 0.3608 0.3843 0.1293 0.2684 0.2296 0.2093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.03264935 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410409.06994229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.72942742 PAW double counting = 62164.11679337 -60543.30353592 entropy T*S EENTRO = -0.00932267 eigenvalues EBANDS = -2319.65054864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.91358879 eV energy without entropy = -396.90426612 energy(sigma->0) = -396.91048123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11688 total energy-change (2. order) :-0.3267526E+01 (-0.1002001E+00) number of electron 674.0000011 magnetization 35.5968709 augmentation part 200.1761348 magnetization 23.2136065 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.019066 electrons x Angstroem Tr[quadrupol] -14215.253318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.825187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67382E+00 rms(broyden)= 0.67381E+00 rms(prec ) = 0.76182E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8415 2.8029 2.8029 1.0916 1.0916 0.7839 0.7839 0.5812 0.3574 0.3574 0.1293 0.3192 0.2446 0.2274 0.2083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.82723092 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410432.23332078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.68235584 PAW double counting = 62060.54006183 -60439.07140842 entropy T*S EENTRO = -0.01020009 eigenvalues EBANDS = -2295.15672481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.18111493 eV energy without entropy = -400.17091484 energy(sigma->0) = -400.17771490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12830 total energy-change (2. order) :-0.4881548E+01 (-0.2305838E+00) number of electron 674.0000011 magnetization 31.4619635 augmentation part 200.0515252 magnetization 21.0061184 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.190357 electrons x Angstroem Tr[quadrupol] -14217.079706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001060 eV added-field ion interaction -8.238591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64388E+00 rms(broyden)= 0.64386E+00 rms(prec ) = 0.69863E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8457 3.2180 2.8796 1.1666 1.1666 0.7646 0.7646 0.6074 0.3603 0.3603 0.3607 0.1293 0.2678 0.2206 0.2142 0.2040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.41277728 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410471.81842844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.41120411 PAW double counting = 61883.84794314 -60261.21633388 entropy T*S EENTRO = -0.01383019 eigenvalues EBANDS = -2250.92688581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.06266322 eV energy without entropy = -405.04883302 energy(sigma->0) = -405.05805315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12342 total energy-change (2. order) :-0.3312706E+01 (-0.1358151E+00) number of electron 674.0000011 magnetization 27.7573579 augmentation part 199.9400491 magnetization 18.7566491 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.285005 electrons x Angstroem Tr[quadrupol] -14218.918007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002376 eV added-field ion interaction -10.634259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49845E+00 rms(broyden)= 0.49843E+00 rms(prec ) = 0.51013E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8512 3.8060 2.6036 1.2537 1.2537 0.7739 0.7739 0.5450 0.5450 0.3580 0.3580 0.1293 0.2996 0.2659 0.2418 0.2065 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.01579351 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410504.19534831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.94838622 PAW double counting = 61779.39707101 -60156.21423518 entropy T*S EENTRO = -0.01408025 eigenvalues EBANDS = -2217.55384718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.37536960 eV energy without entropy = -408.36128936 energy(sigma->0) = -408.37067619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11795 total energy-change (2. order) :-0.2859494E+01 (-0.8584383E-01) number of electron 674.0000011 magnetization 25.2671023 augmentation part 199.8517822 magnetization 18.0525966 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.342027 electrons x Angstroem Tr[quadrupol] -14220.151205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003422 eV added-field ion interaction -12.761883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52910E+00 rms(broyden)= 0.52909E+00 rms(prec ) = 0.57245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8198 3.8447 2.6229 1.2873 1.2873 0.7633 0.7633 0.5213 0.5213 0.3392 0.3392 0.3383 0.3383 0.1293 0.2518 0.2137 0.2114 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.88712278 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410521.10172662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.59771250 PAW double counting = 61775.45197732 -60152.75945570 entropy T*S EENTRO = -0.02896974 eigenvalues EBANDS = -2198.52241428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23486315 eV energy without entropy = -411.20589341 energy(sigma->0) = -411.22520657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11147 total energy-change (2. order) :-0.1262950E+01 (-0.3238385E-01) number of electron 674.0000011 magnetization 26.2987388 augmentation part 199.8292770 magnetization 20.4875416 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.410503 electrons x Angstroem Tr[quadrupol] -14220.641665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004930 eV added-field ion interaction -15.316889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54798E+00 rms(broyden)= 0.54797E+00 rms(prec ) = 0.57733E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8522 4.1184 2.3413 0.9868 1.2455 1.2455 0.8575 0.8575 0.6194 0.6194 0.4150 0.3560 0.3560 0.1293 0.3124 0.2523 0.2280 0.2089 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.33060917 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410524.27614920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.48913784 PAW double counting = 61760.37589567 -60138.00469519 entropy T*S EENTRO = -0.02817632 eigenvalues EBANDS = -2192.62532614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.49781358 eV energy without entropy = -412.46963725 energy(sigma->0) = -412.48842147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10226 total energy-change (2. order) : 0.2523859E+00 (-0.4635332E-02) number of electron 674.0000011 magnetization 27.9626767 augmentation part 199.8457437 magnetization 21.5430724 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.377822 electrons x Angstroem Tr[quadrupol] -14220.472173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004176 eV added-field ion interaction -12.970205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54380E+00 rms(broyden)= 0.54380E+00 rms(prec ) = 0.57705E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9041 4.4498 2.0182 2.1953 1.2987 1.2987 0.9053 0.9053 0.6553 0.6553 0.4938 0.3567 0.3567 0.1293 0.3175 0.2672 0.2411 0.2332 0.2086 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.67804698 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410522.77065570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.68864316 PAW double counting = 61792.17256493 -60169.94976633 entropy T*S EENTRO = -0.03073133 eigenvalues EBANDS = -2196.27441993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.24542764 eV energy without entropy = -412.21469632 energy(sigma->0) = -412.23518387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10786 total energy-change (2. order) : 0.4260599E+00 (-0.7874554E-02) number of electron 674.0000011 magnetization 31.3619591 augmentation part 199.8859135 magnetization 23.9726969 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.349827 electrons x Angstroem Tr[quadrupol] -14220.141696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003580 eV added-field ion interaction -12.009192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55086E+00 rms(broyden)= 0.55085E+00 rms(prec ) = 0.57965E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9866 4.7715 3.5820 2.1778 1.4280 1.4280 0.9325 0.9325 0.6484 0.6484 0.6119 0.3577 0.3577 0.1293 0.3459 0.3104 0.2511 0.2304 0.2087 0.1942 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.63965564 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410518.08369162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.09194541 PAW double counting = 61845.84453323 -60224.01007908 entropy T*S EENTRO = -0.02886971 eigenvalues EBANDS = -2201.51375217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.81936771 eV energy without entropy = -411.79049800 energy(sigma->0) = -411.80974448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11532 total energy-change (2. order) : 0.3585812E+00 (-0.1454911E-01) number of electron 674.0000011 magnetization 35.2407607 augmentation part 199.9218699 magnetization 26.0910975 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.338653 electrons x Angstroem Tr[quadrupol] -14219.536770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003355 eV added-field ion interaction -11.625585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52738E+00 rms(broyden)= 0.52737E+00 rms(prec ) = 0.54323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0251 5.0101 4.7297 2.2028 1.4858 1.4858 0.9428 0.9428 0.6457 0.6457 0.5774 0.3592 0.3592 0.1293 0.3559 0.3286 0.2659 0.2499 0.2265 0.2089 0.1910 0.1852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.02348815 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410508.55075567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.60590146 PAW double counting = 61879.10349331 -60257.42069139 entropy T*S EENTRO = -0.01290838 eigenvalues EBANDS = -2211.45020454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46078647 eV energy without entropy = -411.44787809 energy(sigma->0) = -411.45648368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11106 total energy-change (2. order) : 0.2430167E+00 (-0.1210461E-01) number of electron 674.0000011 magnetization 27.0882510 augmentation part 199.9132371 magnetization 16.8870145 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.314441 electrons x Angstroem Tr[quadrupol] -14218.973535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002893 eV added-field ion interaction -11.732600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63677E+00 rms(broyden)= 0.63677E+00 rms(prec ) = 0.64771E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9603 6.2285 2.1702 1.5093 1.5093 1.4711 1.4711 0.9354 0.9354 0.7680 0.6135 0.6135 0.3581 0.3581 0.3923 0.1293 0.3222 0.2805 0.2499 0.2293 0.2088 0.1920 0.1809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.91693544 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410501.98773555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.13061203 PAW double counting = 61902.47105094 -60280.72806334 entropy T*S EENTRO = -0.00453307 eigenvalues EBANDS = -2218.25692677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.21776973 eV energy without entropy = -411.21323665 energy(sigma->0) = -411.21625870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12726 total energy-change (2. order) :-0.1643581E+01 (-0.4727781E-01) number of electron 674.0000011 magnetization 18.9845415 augmentation part 199.9193403 magnetization 11.5026864 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.428018 electrons x Angstroem Tr[quadrupol] -14220.117260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005360 eV added-field ion interaction -15.970421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52514E+00 rms(broyden)= 0.52513E+00 rms(prec ) = 0.53749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1312 9.5361 2.0186 2.0186 2.0528 1.5364 1.5364 0.9436 0.9436 0.6749 0.6749 0.6172 0.6172 0.3575 0.3575 0.3647 0.1293 0.3133 0.2664 0.2488 0.2298 0.2088 0.1919 0.1790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.67664809 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410511.37959185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.30985361 PAW double counting = 61795.84650166 -60173.90676458 entropy T*S EENTRO = -0.02410361 eigenvalues EBANDS = -2204.62478462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.86135069 eV energy without entropy = -412.83724708 energy(sigma->0) = -412.85331616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13874 total energy-change (2. order) :-0.1124780E+01 (-0.7733989E-01) number of electron 674.0000011 magnetization 13.0225154 augmentation part 199.8655449 magnetization 9.2324091 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.490940 electrons x Angstroem Tr[quadrupol] -14221.386479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007051 eV added-field ion interaction -13.923865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66496E+00 rms(broyden)= 0.66494E+00 rms(prec ) = 0.69251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2186 12.0105 2.2256 2.2256 2.0163 1.5426 1.5426 0.9432 0.9432 0.7175 0.7175 0.6318 0.6318 0.3573 0.3573 0.3786 0.1293 0.3108 0.2799 0.2486 0.2328 0.2089 0.2229 0.1917 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.72151221 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410516.69986306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.35833568 PAW double counting = 61716.29536057 -60094.35301742 entropy T*S EENTRO = -0.00932616 eigenvalues EBANDS = -2201.54002289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98613049 eV energy without entropy = -413.97680433 energy(sigma->0) = -413.98302177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12503 total energy-change (2. order) :-0.8348966E+00 (-0.2268335E-01) number of electron 674.0000011 magnetization 7.8699203 augmentation part 199.8555839 magnetization 5.7766861 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.517294 electrons x Angstroem Tr[quadrupol] -14221.776052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007828 eV added-field ion interaction -13.127898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54474E+00 rms(broyden)= 0.54473E+00 rms(prec ) = 0.58113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2907 14.6006 2.2939 2.2939 1.9757 1.5201 1.5201 0.9339 0.9339 0.7714 0.7714 0.6158 0.6158 0.4140 0.3577 0.3577 0.3270 0.3270 0.1293 0.2589 0.2509 0.2287 0.2089 0.1782 0.1911 0.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.51670168 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410507.73289466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.43681529 PAW double counting = 61678.95729926 -60057.10980804 entropy T*S EENTRO = 0.01048502 eigenvalues EBANDS = -2211.14051624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.82102709 eV energy without entropy = -414.83151212 energy(sigma->0) = -414.82452210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11608 total energy-change (2. order) :-0.5600761E+00 (-0.1424962E-01) number of electron 674.0000011 magnetization 7.1860895 augmentation part 199.8865454 magnetization 5.8956769 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.534863 electrons x Angstroem Tr[quadrupol] -14221.931274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008369 eV added-field ion interaction -13.573772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36625E+00 rms(broyden)= 0.36625E+00 rms(prec ) = 0.41293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2672 14.9922 2.3010 2.3010 1.9185 1.5311 1.5311 0.9236 0.9236 0.7516 0.7516 0.6228 0.6228 0.3750 0.3750 0.3563 0.3563 0.3722 0.1293 0.3087 0.2706 0.2491 0.2300 0.2087 0.1920 0.1771 0.1771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.07028752 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410494.56675903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.73399211 PAW double counting = 61655.19630627 -60033.52568867 entropy T*S EENTRO = 0.01383735 eigenvalues EBANDS = -2223.54396932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38110319 eV energy without entropy = -415.39494053 energy(sigma->0) = -415.38571564 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10340 total energy-change (2. order) :-0.1807230E+00 (-0.1841781E-02) number of electron 674.0000011 magnetization 8.0442365 augmentation part 199.9133716 magnetization 6.8844827 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.543114 electrons x Angstroem Tr[quadrupol] -14221.757711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008629 eV added-field ion interaction -13.783157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32141E+00 rms(broyden)= 0.32141E+00 rms(prec ) = 0.35838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3093 15.5314 2.5002 2.5002 1.9033 1.9033 1.3891 0.9139 0.9139 0.9008 0.9008 0.6857 0.6857 0.6362 0.6362 0.3576 0.3576 0.3826 0.1293 0.3154 0.3154 0.2612 0.2493 0.2295 0.2088 0.1919 0.1794 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.86064217 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410485.43816851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.48037863 PAW double counting = 61662.54741147 -60041.04764525 entropy T*S EENTRO = 0.01174082 eigenvalues EBANDS = -2232.21707606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.56182614 eV energy without entropy = -415.57356697 energy(sigma->0) = -415.56573975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11454 total energy-change (2. order) :-0.4226172E+00 (-0.4776265E-02) number of electron 674.0000011 magnetization 6.7252798 augmentation part 199.9801831 magnetization 5.5491428 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.496285 electrons x Angstroem Tr[quadrupol] -14220.725192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007206 eV added-field ion interaction -12.594738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32745E+00 rms(broyden)= 0.32745E+00 rms(prec ) = 0.35894E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3642 17.3502 2.4832 2.4832 2.1807 2.1807 1.2909 1.0728 1.0728 0.8975 0.8975 0.6677 0.6677 0.6216 0.6216 0.4270 0.3579 0.3579 0.3581 0.1293 0.3146 0.2773 0.2569 0.2483 0.2296 0.2088 0.1919 0.1794 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.05048507 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410451.00998246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87510409 PAW double counting = 61727.12593427 -60106.28167253 entropy T*S EENTRO = 0.01222885 eigenvalues EBANDS = -2266.99743122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98444335 eV energy without entropy = -415.99667220 energy(sigma->0) = -415.98851963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11435 total energy-change (2. order) :-0.3301467E+00 (-0.4255542E-02) number of electron 674.0000011 magnetization 5.0776740 augmentation part 200.0418555 magnetization 4.0665646 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.434760 electrons x Angstroem Tr[quadrupol] -14219.651878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005530 eV added-field ion interaction -11.033344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26711E+00 rms(broyden)= 0.26710E+00 rms(prec ) = 0.29656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3798 18.6278 2.3899 2.3899 2.2882 2.2882 1.2987 1.1415 1.1415 0.9064 0.9064 0.7078 0.7078 0.5564 0.5564 0.5592 0.3578 0.3578 0.3846 0.1293 0.3150 0.3114 0.2612 0.2497 0.2296 0.2088 0.1918 0.1997 0.1794 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.61355456 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410411.82746419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29298680 PAW double counting = 61768.63438204 -60148.33724859 entropy T*S EENTRO = 0.00953984 eigenvalues EBANDS = -2306.94123116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31459010 eV energy without entropy = -416.32412994 energy(sigma->0) = -416.31777005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10752 total energy-change (2. order) :-0.1688608E+00 (-0.2357724E-02) number of electron 674.0000011 magnetization 3.4765569 augmentation part 200.0763465 magnetization 2.7511817 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.400304 electrons x Angstroem Tr[quadrupol] -14219.087371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004688 eV added-field ion interaction -8.964580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19036E+00 rms(broyden)= 0.19036E+00 rms(prec ) = 0.21417E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 19.7661 2.2860 2.2860 2.3261 2.3261 1.3038 1.3038 1.3355 0.9293 0.9293 0.7462 0.7462 0.6165 0.5711 0.5711 0.4624 0.3577 0.3577 0.3560 0.1293 0.3146 0.2907 0.2592 0.2492 0.2295 0.2088 0.1919 0.1795 0.1762 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.68316042 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410388.23151701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.96514237 PAW double counting = 61772.26894140 -60152.14622772 entropy T*S EENTRO = 0.00678277 eigenvalues EBANDS = -2332.27062368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48345086 eV energy without entropy = -416.49023363 energy(sigma->0) = -416.48571178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10835 total energy-change (2. order) :-0.1884349E+00 (-0.2130427E-02) number of electron 674.0000011 magnetization 2.8942348 augmentation part 200.1213162 magnetization 2.4602605 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.351481 electrons x Angstroem Tr[quadrupol] -14218.296819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003614 eV added-field ion interaction -6.822518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14846E+00 rms(broyden)= 0.14845E+00 rms(prec ) = 0.17223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3919 20.2120 2.2131 2.2131 2.3441 2.3441 1.4524 1.4524 1.3827 0.9437 0.9437 0.7511 0.7511 0.6549 0.5840 0.5840 0.5266 0.3577 0.3577 0.3726 0.1293 0.3204 0.3185 0.2797 0.2584 0.2492 0.2296 0.2088 0.1919 0.1794 0.1734 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.82629600 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410359.23785570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.62583346 PAW double counting = 61771.43600297 -60151.41277898 entropy T*S EENTRO = 0.00307523 eigenvalues EBANDS = -2363.15334932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67188576 eV energy without entropy = -416.67496099 energy(sigma->0) = -416.67291084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10665 total energy-change (2. order) :-0.9407402E-01 (-0.1226752E-02) number of electron 674.0000011 magnetization 2.7443566 augmentation part 200.1516271 magnetization 2.4403698 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.301847 electrons x Angstroem Tr[quadrupol] -14217.458805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002665 eV added-field ion interaction -4.958487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13080E+00 rms(broyden)= 0.13080E+00 rms(prec ) = 0.15683E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3942 20.5056 2.5289 2.5289 2.1012 2.1012 1.5574 1.4899 1.4899 0.9712 0.9712 0.7891 0.7891 0.6354 0.6354 0.6466 0.6466 0.4698 0.3578 0.3578 0.3628 0.1293 0.3192 0.3081 0.2668 0.2539 0.2495 0.2295 0.2088 0.1919 0.1794 0.1733 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.69127615 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410333.29731347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.43809099 PAW double counting = 61779.77080893 -60159.78518365 entropy T*S EENTRO = 0.00256335 eigenvalues EBANDS = -2390.82709265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76595978 eV energy without entropy = -416.76852312 energy(sigma->0) = -416.76681423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11388 total energy-change (2. order) :-0.3707373E-01 (-0.1514245E-02) number of electron 674.0000011 magnetization 2.2580870 augmentation part 200.1675762 magnetization 1.9755882 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.229763 electrons x Angstroem Tr[quadrupol] -14215.982938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001544 eV added-field ion interaction -9.944071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11593E+00 rms(broyden)= 0.11593E+00 rms(prec ) = 0.13680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 20.9104 2.8363 2.8363 2.0719 2.0719 2.0092 1.2508 1.2508 0.9997 0.9997 0.8468 0.8468 0.7457 0.7457 0.6097 0.6097 0.5123 0.3577 0.3577 0.3757 0.3545 0.1293 0.3148 0.2877 0.2617 0.2296 0.2088 0.2498 0.2425 0.1919 0.1794 0.1732 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.70681327 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410302.27632112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.32686342 PAW double counting = 61796.63560934 -60176.62645799 entropy T*S EENTRO = 0.00191480 eigenvalues EBANDS = -2416.81234582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80303351 eV energy without entropy = -416.80494831 energy(sigma->0) = -416.80367178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11315 total energy-change (2. order) :-0.4830196E-01 (-0.1183738E-02) number of electron 674.0000011 magnetization 1.6134885 augmentation part 200.1804791 magnetization 1.4047528 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.177058 electrons x Angstroem Tr[quadrupol] -14214.814083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000917 eV added-field ion interaction -8.719600 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92401E-01 rms(broyden)= 0.92397E-01 rms(prec ) = 0.98724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3932 21.2469 2.9334 2.9334 2.2614 2.0774 2.0774 1.1746 1.1746 1.0288 1.0288 0.8735 0.8735 0.7960 0.7960 0.5812 0.5812 0.5163 0.4601 0.3577 0.3577 0.3661 0.1293 0.3133 0.3015 0.2684 0.2544 0.2487 0.2296 0.2088 0.1919 0.2032 0.1795 0.1733 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.93191162 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410271.45623654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.20091644 PAW double counting = 61802.27208750 -60182.16327129 entropy T*S EENTRO = 0.00274443 eigenvalues EBANDS = -2448.88037823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85133548 eV energy without entropy = -416.85407991 energy(sigma->0) = -416.85225029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10948 total energy-change (2. order) :-0.1786295E+00 (-0.7812883E-03) number of electron 674.0000011 magnetization 1.0034159 augmentation part 200.1920208 magnetization 0.8985741 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.147239 electrons x Angstroem Tr[quadrupol] -14214.041445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000634 eV added-field ion interaction -7.690369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65431E-01 rms(broyden)= 0.65429E-01 rms(prec ) = 0.67378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4009 21.7266 3.1441 2.6928 2.6928 2.0944 2.0944 1.2838 1.2453 1.0658 1.0658 0.8955 0.8955 0.7740 0.7740 0.5766 0.5766 0.6041 0.5591 0.3577 0.3577 0.3698 0.3575 0.1293 0.3161 0.3002 0.2626 0.2295 0.2493 0.2493 0.2088 0.1919 0.1795 0.1738 0.1696 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.96142559 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410249.84325797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.96251624 PAW double counting = 61798.26355853 -60178.04696135 entropy T*S EENTRO = 0.00186975 eigenvalues EBANDS = -2471.57000639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02996502 eV energy without entropy = -417.03183477 energy(sigma->0) = -417.03058827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11031 total energy-change (2. order) :-0.1901909E+00 (-0.6373728E-03) number of electron 674.0000011 magnetization 0.7046782 augmentation part 200.2005814 magnetization 0.7070638 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.133247 electrons x Angstroem Tr[quadrupol] -14213.580054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000519 eV added-field ion interaction -6.959551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53151E-01 rms(broyden)= 0.53150E-01 rms(prec ) = 0.54988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4187 22.1412 4.2375 2.4516 2.4516 2.1081 2.1081 1.8203 1.0920 1.0920 1.0708 0.8912 0.8912 0.8003 0.8003 0.5979 0.5979 0.6230 0.6230 0.4399 0.3577 0.3577 0.3779 0.1293 0.3352 0.3117 0.2904 0.2296 0.2594 0.2508 0.2464 0.2088 0.1919 0.1794 0.1732 0.1696 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.69235772 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410235.52121555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72039052 PAW double counting = 61793.23398917 -60172.95902846 entropy T*S EENTRO = 0.00231496 eigenvalues EBANDS = -2486.62985487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22015592 eV energy without entropy = -417.22247089 energy(sigma->0) = -417.22092758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11336 total energy-change (2. order) :-0.1339897E+00 (-0.7177816E-03) number of electron 674.0000011 magnetization 0.6670326 augmentation part 200.2046210 magnetization 0.6980308 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.125838 electrons x Angstroem Tr[quadrupol] -14213.051720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000463 eV added-field ion interaction -6.197137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51180E-01 rms(broyden)= 0.51179E-01 rms(prec ) = 0.52653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4426 22.2683 5.1422 2.4645 2.4645 2.2414 2.1089 2.1089 1.0523 1.0523 1.0780 1.0780 0.8971 0.8971 0.7675 0.7675 0.6992 0.5872 0.5872 0.5362 0.3577 0.3577 0.4040 0.3609 0.1293 0.3102 0.3102 0.2755 0.2592 0.2296 0.2496 0.2446 0.2088 0.1919 0.1794 0.1733 0.1696 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.45482795 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410220.84775982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.53993227 PAW double counting = 61800.24794296 -60180.00412440 entropy T*S EENTRO = 0.00261447 eigenvalues EBANDS = -2501.98846958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35414557 eV energy without entropy = -417.35676004 energy(sigma->0) = -417.35501706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12056 total energy-change (2. order) :-0.1124809E+00 (-0.1272179E-02) number of electron 674.0000011 magnetization 0.5336395 augmentation part 200.1960480 magnetization 0.5055184 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.119242 electrons x Angstroem Tr[quadrupol] -14212.285387 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000416 eV added-field ion interaction -5.516522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52451E-01 rms(broyden)= 0.52449E-01 rms(prec ) = 0.60191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4899 22.2823 6.9547 2.7527 2.7527 2.2951 2.1079 2.1079 1.2370 1.2370 1.0750 1.0750 0.9040 0.9040 0.7762 0.7762 0.6590 0.5937 0.5937 0.5539 0.4472 0.3577 0.3577 0.3720 0.3605 0.1293 0.3139 0.3019 0.2708 0.2088 0.2296 0.2582 0.2496 0.2432 0.1919 0.1794 0.1732 0.1696 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.13549014 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410203.18552616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.40812250 PAW double counting = 61816.09532935 -60195.91028292 entropy T*S EENTRO = 0.00204500 eigenvalues EBANDS = -2520.25269493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46662644 eV energy without entropy = -417.46867145 energy(sigma->0) = -417.46730811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11842 total energy-change (2. order) :-0.9302313E-01 (-0.1026985E-02) number of electron 674.0000011 magnetization 0.3868571 augmentation part 200.1872559 magnetization 0.3268390 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.119919 electrons x Angstroem Tr[quadrupol] -14211.844124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000421 eV added-field ion interaction -5.190048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35165E-01 rms(broyden)= 0.35164E-01 rms(prec ) = 0.37587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4897 22.4209 7.5431 2.8062 2.8062 2.2679 2.1085 2.1085 1.3123 1.3123 1.0743 1.0743 0.9006 0.9006 0.7858 0.7858 0.5991 0.5991 0.6338 0.5814 0.5814 0.3577 0.3577 0.4097 0.1293 0.3648 0.3310 0.3087 0.2993 0.2088 0.2296 0.2672 0.2589 0.2493 0.2425 0.1919 0.1794 0.1732 0.1696 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.46195951 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410193.46037392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31920356 PAW double counting = 61815.84177590 -60195.63798446 entropy T*S EENTRO = 0.00221357 eigenvalues EBANDS = -2530.32733432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55964957 eV energy without entropy = -417.56186314 energy(sigma->0) = -417.56038743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10917 total energy-change (2. order) :-0.4347421E-01 (-0.2091692E-03) number of electron 674.0000011 magnetization 0.1630919 augmentation part 200.1897252 magnetization 0.1204218 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.126136 electrons x Angstroem Tr[quadrupol] -14211.815709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000465 eV added-field ion interaction -5.459121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25921E-01 rms(broyden)= 0.25921E-01 rms(prec ) = 0.27033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 22.6263 8.1237 2.7113 2.7113 2.1077 2.1077 2.0232 2.0232 1.1537 1.0838 1.0838 0.8960 0.8960 0.8048 0.8048 0.7457 0.7457 0.6016 0.6016 0.5827 0.4518 0.3577 0.3577 0.1293 0.3640 0.3640 0.3121 0.3121 0.2835 0.2088 0.2296 0.2638 0.2562 0.2496 0.2424 0.1919 0.1794 0.1732 0.1696 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.19284155 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410193.04798125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.28555651 PAW double counting = 61808.88675972 -60188.66030536 entropy T*S EENTRO = 0.00221241 eigenvalues EBANDS = -2530.50309795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60312378 eV energy without entropy = -417.60533620 energy(sigma->0) = -417.60386125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11497 total energy-change (2. order) :-0.5668508E-01 (-0.3333667E-03) number of electron 674.0000011 magnetization 0.0184142 augmentation part 200.1944726 magnetization 0.0140788 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.134908 electrons x Angstroem Tr[quadrupol] -14211.717159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000532 eV added-field ion interaction -5.838794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23575E-01 rms(broyden)= 0.23575E-01 rms(prec ) = 0.27291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5071 22.6605 9.0352 2.6937 2.6937 2.2792 2.2792 2.1069 2.1069 1.0822 1.0822 0.9018 0.9018 0.9874 0.9874 0.9069 0.7727 0.7727 0.5907 0.5907 0.5787 0.5787 0.3577 0.3577 0.4152 0.3808 0.1293 0.3526 0.3131 0.3021 0.2735 0.2088 0.2296 0.2601 0.2501 0.2501 0.2418 0.1919 0.1794 0.1732 0.1696 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.81310194 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410190.87188062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23420915 PAW double counting = 61802.80467556 -60182.56992145 entropy T*S EENTRO = 0.00235456 eigenvalues EBANDS = -2532.31323859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65980887 eV energy without entropy = -417.66216342 energy(sigma->0) = -417.66059372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11468 total energy-change (2. order) :-0.5529079E-01 (-0.2369891E-03) number of electron 674.0000011 magnetization -0.0140089 augmentation part 200.1936399 magnetization 0.0062933 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.145428 electrons x Angstroem Tr[quadrupol] -14211.658269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000619 eV added-field ion interaction -6.294105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24704E-01 rms(broyden)= 0.24704E-01 rms(prec ) = 0.30788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5171 22.6335 9.9724 2.8819 2.8819 2.1078 2.1078 2.1360 2.1360 1.1826 1.1826 1.0553 1.0553 0.9007 0.9007 0.9373 0.7788 0.7788 0.6343 0.6343 0.5948 0.5948 0.4700 0.3577 0.3577 0.3948 0.3708 0.1293 0.3463 0.3142 0.3013 0.2729 0.2088 0.2587 0.2296 0.2495 0.2470 0.2413 0.1919 0.1794 0.1732 0.1696 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.35770488 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410190.27204133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18963718 PAW double counting = 61802.42037288 -60182.20003145 entropy T*S EENTRO = 0.00222632 eigenvalues EBANDS = -2532.45385872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71509966 eV energy without entropy = -417.71732598 energy(sigma->0) = -417.71584177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11175 total energy-change (2. order) :-0.4405429E-01 (-0.1059709E-03) number of electron 674.0000011 magnetization -0.0478448 augmentation part 200.1890709 magnetization -0.0247436 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.155393 electrons x Angstroem Tr[quadrupol] -14211.688285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000706 eV added-field ion interaction -6.725354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14077E-01 rms(broyden)= 0.14076E-01 rms(prec ) = 0.15738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5350 22.6816 10.8557 3.0418 3.0418 2.1085 2.1085 2.0799 2.0799 1.7084 1.0714 1.0714 1.0614 1.0614 0.9007 0.9007 0.7879 0.7879 0.6947 0.6947 0.5963 0.5963 0.5521 0.3577 0.3577 0.4148 0.1293 0.3751 0.3646 0.3243 0.3125 0.2996 0.2719 0.2088 0.2589 0.2296 0.2497 0.2461 0.2411 0.1919 0.1794 0.1732 0.1696 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.92636834 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410191.88711127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15519425 PAW double counting = 61802.66234393 -60182.44824957 entropy T*S EENTRO = 0.00221648 eigenvalues EBANDS = -2530.41080668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75915395 eV energy without entropy = -417.76137042 energy(sigma->0) = -417.75989277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11619 total energy-change (2. order) :-0.5660113E-01 (-0.1039036E-03) number of electron 674.0000011 magnetization -0.0741725 augmentation part 200.1860788 magnetization -0.0487934 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.170988 electrons x Angstroem Tr[quadrupol] -14211.746514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000855 eV added-field ion interaction -7.400326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92916E-02 rms(broyden)= 0.92909E-02 rms(prec ) = 0.10306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5430 22.7312 11.3722 3.0254 3.0254 2.4620 2.4620 2.1089 2.1089 1.6592 1.1539 1.1539 1.0392 1.0392 0.8997 0.8997 0.7712 0.7712 0.6913 0.6913 0.5951 0.5951 0.5826 0.5626 0.3577 0.3577 0.4063 0.3796 0.1293 0.3552 0.3127 0.3106 0.2973 0.2716 0.2088 0.2296 0.2587 0.2497 0.2465 0.2410 0.1919 0.1794 0.1732 0.1696 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.25124654 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410194.40914613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.11086224 PAW double counting = 61800.60336185 -60180.37955070 entropy T*S EENTRO = 0.00224193 eigenvalues EBANDS = -2527.23566139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81575508 eV energy without entropy = -417.81799700 energy(sigma->0) = -417.81650238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10607 total energy-change (2. order) :-0.3019379E-01 (-0.3285045E-04) number of electron 674.0000011 magnetization -0.0526728 augmentation part 200.1848128 magnetization -0.0260890 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.180050 electrons x Angstroem Tr[quadrupol] -14211.782360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000948 eV added-field ion interaction -7.792508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87950E-02 rms(broyden)= 0.87945E-02 rms(prec ) = 0.11161E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5574 22.7534 11.5483 2.6876 2.6876 2.0323 2.0323 2.1022 1.4990 1.2148 1.2148 1.0018 1.0018 0.7951 0.7951 0.6385 0.6385 0.5927 0.5927 0.5964 0.5781 0.4521 0.1143 0.3991 0.3802 0.3472 0.3329 0.1655 0.1696 0.1730 0.1795 0.1921 0.2106 0.3144 0.3012 0.2946 0.2710 0.2584 0.2412 0.2458 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.85897174 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410195.92993029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08853036 PAW double counting = 61798.45959073 -60178.21945976 entropy T*S EENTRO = 0.00221936 eigenvalues EBANDS = -2525.34676159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84594887 eV energy without entropy = -417.84816823 energy(sigma->0) = -417.84668866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10713 total energy-change (2. order) :-0.1803492E-01 (-0.2600524E-04) number of electron 674.0000011 magnetization -0.0161434 augmentation part 200.1826820 magnetization 0.0017607 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.187614 electrons x Angstroem Tr[quadrupol] -14211.839099 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001030 eV added-field ion interaction -8.119886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57425E-02 rms(broyden)= 0.57420E-02 rms(prec ) = 0.70432E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5592 22.5720 12.0288 2.8299 2.8299 2.0373 2.0373 2.1378 1.5477 1.3958 1.3958 1.0124 1.0124 0.8306 0.8306 0.6632 0.6632 0.6448 0.6044 0.6044 0.5459 0.4734 0.4734 0.1146 0.4000 0.3600 0.1655 0.1696 0.1730 0.1795 0.1921 0.2106 0.3321 0.3126 0.3039 0.3039 0.2411 0.2457 0.2494 0.2585 0.2738 0.2703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.53151250 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410197.99591050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08079373 PAW double counting = 61795.07247994 -60174.80253528 entropy T*S EENTRO = 0.00227712 eigenvalues EBANDS = -2522.99349189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86398379 eV energy without entropy = -417.86626091 energy(sigma->0) = -417.86474283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9579 total energy-change (2. order) :-0.8764206E-02 (-0.9749525E-05) number of electron 674.0000011 magnetization -0.0092767 augmentation part 200.1824224 magnetization -0.0012082 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.190762 electrons x Angstroem Tr[quadrupol] -14211.890506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001065 eV added-field ion interaction -7.686991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38249E-02 rms(broyden)= 0.38245E-02 rms(prec ) = 0.44323E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5514 22.5184 12.2285 3.4449 2.5509 2.0402 2.0402 1.8906 1.8906 1.4584 1.4584 1.0171 1.0171 0.8591 0.8591 0.6873 0.6873 0.6471 0.6076 0.6076 0.5509 0.5509 0.4588 0.1150 0.4043 0.3676 0.3615 0.1656 0.1696 0.1730 0.1795 0.1921 0.2105 0.3125 0.3018 0.3018 0.2969 0.2734 0.2662 0.2583 0.2411 0.2457 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.96437267 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410198.81431531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07443540 PAW double counting = 61794.80057138 -60174.52865341 entropy T*S EENTRO = 0.00227627 eigenvalues EBANDS = -2522.61232558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87274800 eV energy without entropy = -417.87502427 energy(sigma->0) = -417.87350675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8585 total energy-change (2. order) :-0.3630327E-02 (-0.4924712E-05) number of electron 674.0000011 magnetization -0.0141279 augmentation part 200.1824670 magnetization -0.0091627 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.194106 electrons x Angstroem Tr[quadrupol] -14211.952607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001102 eV added-field ion interaction -7.242573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27267E-02 rms(broyden)= 0.27264E-02 rms(prec ) = 0.31333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5379 22.5208 12.2731 3.7811 2.0446 2.0446 2.3601 1.9518 1.9518 1.4808 1.4808 1.0151 1.0151 0.8857 0.8857 0.6994 0.6994 0.6455 0.6246 0.6246 0.5683 0.5683 0.4923 0.4641 0.1189 0.3994 0.3667 0.1656 0.1696 0.1730 0.1795 0.1922 0.2105 0.3211 0.3211 0.3138 0.3017 0.3017 0.2712 0.2411 0.2452 0.2579 0.2541 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.40875353 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410199.80622170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07191633 PAW double counting = 61794.44055655 -60174.17105122 entropy T*S EENTRO = 0.00226937 eigenvalues EBANDS = -2522.06349178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87637833 eV energy without entropy = -417.87864770 energy(sigma->0) = -417.87713478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7169 total energy-change (2. order) :-0.1072417E-02 (-0.1736959E-05) number of electron 674.0000011 magnetization -0.0132862 augmentation part 200.1825942 magnetization -0.0074955 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.196112 electrons x Angstroem Tr[quadrupol] -14211.912303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001125 eV added-field ion interaction -8.487687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24711E-02 rms(broyden)= 0.24707E-02 rms(prec ) = 0.31095E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5345 22.4954 12.3648 4.0884 2.0496 2.0496 2.2876 2.2876 1.6221 1.6221 1.6016 0.9998 0.9998 1.0416 0.8485 0.8485 0.7148 0.7148 0.6307 0.6307 0.5929 0.5929 0.5811 0.1093 0.4482 0.4005 0.3907 0.1656 0.1696 0.1729 0.1795 0.1921 0.3474 0.2105 0.3355 0.3135 0.3135 0.3043 0.2869 0.2712 0.2584 0.2412 0.2448 0.2495 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.16361642 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410200.31613161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07077751 PAW double counting = 61794.42691561 -60174.16106014 entropy T*S EENTRO = 0.00226249 eigenvalues EBANDS = -2520.30472161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87745074 eV energy without entropy = -417.87971323 energy(sigma->0) = -417.87820491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6987 total energy-change (2. order) :-0.9709622E-03 (-0.1267756E-05) number of electron 674.0000011 magnetization -0.0059594 augmentation part 200.1828336 magnetization -0.0003935 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.197729 electrons x Angstroem Tr[quadrupol] -14211.897636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001144 eV added-field ion interaction -9.147617 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18670E-02 rms(broyden)= 0.18666E-02 rms(prec ) = 0.24383E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 21.4212 11.2667 3.6045 2.1510 2.1510 1.6292 1.6292 1.4146 1.4146 1.1074 1.1074 1.0951 0.8650 0.8650 0.6862 0.6862 0.6127 0.6127 0.4838 0.4838 0.1032 0.4196 0.4088 0.3617 0.3569 0.1651 0.1694 0.1729 0.1794 0.1919 0.3139 0.3032 0.2310 0.2769 0.2786 0.2643 0.2555 0.2403 0.2476 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.50366806 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410200.76780566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06984770 PAW double counting = 61794.62283294 -60174.36049618 entropy T*S EENTRO = 0.00226257 eigenvalues EBANDS = -2519.18962172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87842170 eV energy without entropy = -417.88068427 energy(sigma->0) = -417.87917589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6646 total energy-change (2. order) :-0.3501353E-03 (-0.7067689E-06) number of electron 674.0000011 magnetization -0.0107023 augmentation part 200.1828143 magnetization -0.0066280 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.198808 electrons x Angstroem Tr[quadrupol] -14211.882986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001156 eV added-field ion interaction -9.790695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97251E-03 rms(broyden)= 0.97177E-03 rms(prec ) = 0.11831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5026 21.4249 11.6890 3.5936 2.2303 2.0574 1.6368 1.6368 1.4806 1.4806 1.1235 1.1235 1.1102 0.8669 0.8669 0.7721 0.6598 0.6598 0.5863 0.5863 0.4867 0.0975 0.4233 0.4233 0.3795 0.3650 0.3331 0.1650 0.1694 0.1728 0.1794 0.1919 0.3134 0.2992 0.2280 0.2775 0.2706 0.2588 0.2588 0.2476 0.2405 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.86057666 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410201.24008063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.06982339 PAW double counting = 61795.04183767 -60174.78352049 entropy T*S EENTRO = 0.00225575 eigenvalues EBANDS = -2518.07055478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87877184 eV energy without entropy = -417.88102759 energy(sigma->0) = -417.87952376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5996 total energy-change (2. order) :-0.3229913E-03 (-0.5363799E-06) number of electron 674.0000011 magnetization -0.0114003 augmentation part 200.1827004 magnetization -0.0069531 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.199739 electrons x Angstroem Tr[quadrupol] -14211.861552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001167 eV added-field ion interaction -10.432521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77758E-03 rms(broyden)= 0.77671E-03 rms(prec ) = 0.88783E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 21.4318 11.8084 3.5951 2.2622 1.9201 1.9201 1.6198 1.6198 1.2290 1.2290 1.1320 1.1320 0.8757 0.8757 0.9768 0.7429 0.6365 0.6365 0.5707 0.5707 0.4902 0.0979 0.4192 0.4027 0.3687 0.3514 0.3239 0.1650 0.1694 0.1728 0.1794 0.1920 0.3105 0.2984 0.2273 0.2771 0.2671 0.2635 0.2561 0.2474 0.2410 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.21874053 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410201.55119311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07034584 PAW double counting = 61795.04793406 -60174.78989994 entropy T*S EENTRO = 0.00225140 eigenvalues EBANDS = -2517.11816419 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87909483 eV energy without entropy = -417.88134623 energy(sigma->0) = -417.87984530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4939 total energy-change (2. order) :-0.1366618E-03 (-0.3217658E-06) number of electron 674.0000011 magnetization -0.0097803 augmentation part 200.1826894 magnetization -0.0056313 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.200294 electrons x Angstroem Tr[quadrupol] -14211.836117 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001174 eV added-field ion interaction -11.059063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73401E-03 rms(broyden)= 0.73310E-03 rms(prec ) = 0.77696E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4872 21.4305 11.8186 3.6546 2.3005 2.1310 2.1310 1.6647 1.6647 1.3147 1.3147 1.0737 1.0737 1.0698 0.8696 0.8696 0.7868 0.6358 0.6358 0.5938 0.5938 0.4919 0.0991 0.4160 0.4160 0.3672 0.3672 0.3528 0.1650 0.1694 0.1729 0.1794 0.1920 0.3179 0.3068 0.2919 0.2259 0.2756 0.2656 0.2643 0.2559 0.2474 0.2411 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.59219147 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410201.74357371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07071750 PAW double counting = 61795.03897693 -60174.78082018 entropy T*S EENTRO = 0.00225386 eigenvalues EBANDS = -2516.29986794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87923149 eV energy without entropy = -417.88148535 energy(sigma->0) = -417.87998278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4841 total energy-change (2. order) :-0.5733669E-04 (-0.2730832E-06) number of electron 674.0000011 magnetization -0.0079069 augmentation part 200.1826921 magnetization -0.0043735 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.200775 electrons x Angstroem Tr[quadrupol] -14211.810009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001179 eV added-field ion interaction -11.684690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60381E-03 rms(broyden)= 0.60270E-03 rms(prec ) = 0.62295E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4820 21.4415 11.8056 3.8400 2.6508 2.2137 2.1033 1.7337 1.7337 1.3451 1.3451 1.0595 1.0595 1.0701 0.8519 0.8519 0.8548 0.6716 0.6346 0.6346 0.5538 0.4882 0.4882 0.0962 0.4185 0.4100 0.3794 0.3579 0.3349 0.1650 0.1694 0.1729 0.1794 0.1919 0.3118 0.3006 0.2273 0.2788 0.2754 0.2408 0.2408 0.2475 0.2561 0.2618 0.2618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.96655864 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410201.92300704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07106352 PAW double counting = 61795.05006001 -60174.79200676 entropy T*S EENTRO = 0.00225459 eigenvalues EBANDS = -2515.49510237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87928883 eV energy without entropy = -417.88154342 energy(sigma->0) = -417.88004036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4740 total energy-change (2. order) :-0.2171424E-04 (-0.2272146E-06) number of electron 674.0000011 magnetization -0.0052206 augmentation part 200.1826894 magnetization -0.0022350 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.201236 electrons x Angstroem Tr[quadrupol] -14211.782956 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001185 eV added-field ion interaction -12.311941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47328E-03 rms(broyden)= 0.47187E-03 rms(prec ) = 0.48775E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2270 11.8896 9.1317 3.2990 2.3871 1.9800 1.9800 1.5689 1.5689 1.3602 1.3602 0.9674 0.9674 0.7201 0.7201 0.7465 0.7465 0.6395 0.6395 0.5719 0.5719 0.0993 0.3997 0.3997 0.3703 0.3703 0.1651 0.1694 0.1794 0.1725 0.3273 0.3109 0.3001 0.2180 0.2718 0.2748 0.2596 0.2363 0.2522 0.2424 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.33930263 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410202.08106568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07136097 PAW double counting = 61795.05598188 -60174.79809734 entropy T*S EENTRO = 0.00225369 eigenvalues EBANDS = -2514.70993728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87931054 eV energy without entropy = -417.88156423 energy(sigma->0) = -417.88006177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3882 total energy-change (2. order) :-0.5954025E-04 (-0.1061061E-06) number of electron 674.0000011 magnetization -0.0038429 augmentation part 200.1826658 magnetization -0.0015786 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.201477 electrons x Angstroem Tr[quadrupol] -14211.752688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001188 eV added-field ion interaction -12.927825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37306E-03 rms(broyden)= 0.37127E-03 rms(prec ) = 0.42250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2226 11.8974 9.0863 3.2968 2.7055 2.1007 2.0085 1.5762 1.5762 1.2888 1.2888 1.0634 1.0215 0.7032 0.7032 0.8599 0.7644 0.6726 0.6726 0.5786 0.5786 0.0967 0.4399 0.4019 0.4019 0.3673 0.3673 0.1651 0.1694 0.1793 0.1725 0.3207 0.2171 0.3085 0.2976 0.2733 0.2704 0.2594 0.2362 0.2432 0.2446 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.72341564 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410202.14461406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07142684 PAW double counting = 61795.07203971 -60174.81400413 entropy T*S EENTRO = 0.00225220 eigenvalues EBANDS = -2514.03077686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87937008 eV energy without entropy = -417.88162228 energy(sigma->0) = -417.88012082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5255 total energy-change (2. order) :-0.5248900E-04 (-0.1777354E-06) number of electron 674.0000011 magnetization -0.0037208 augmentation part 200.1827290 magnetization -0.0019010 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.199717 electrons x Angstroem Tr[quadrupol] -14212.177915 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001167 eV added-field ion interaction -4.472550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16406E-02 rms(broyden)= 0.16401E-02 rms(prec ) = 0.23867E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2095 11.9081 9.0335 3.3794 2.7653 2.0706 2.0706 1.6143 1.6143 1.2385 1.2385 1.2316 0.9919 0.7180 0.7180 0.8682 0.7641 0.6678 0.6678 0.0154 0.5663 0.5663 0.5115 0.4246 0.4246 0.3980 0.3727 0.3576 0.1648 0.1694 0.1793 0.1724 0.2164 0.3208 0.3053 0.2970 0.2733 0.2704 0.2593 0.2362 0.2428 0.2445 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.17871182 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410202.23319547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07157302 PAW double counting = 61795.05079392 -60174.79259175 entropy T*S EENTRO = 0.00225634 eigenvalues EBANDS = -2522.39786104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87942257 eV energy without entropy = -417.88167892 energy(sigma->0) = -417.88017469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3106 total energy-change (2. order) :-0.2103449E-04 (-0.3101752E-07) number of electron 674.0000011 magnetization -0.0038525 augmentation part 200.1827296 magnetization -0.0020989 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.199006 electrons x Angstroem Tr[quadrupol] -14212.389443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001159 eV added-field ion interaction -0.300307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19447E-02 rms(broyden)= 0.19443E-02 rms(prec ) = 0.28534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2095 11.8059 9.6350 3.3938 2.7848 2.0724 2.0724 1.6125 1.6125 1.2266 1.2266 1.2555 0.9178 0.9178 0.7000 0.7000 0.6952 0.6952 0.7189 0.7189 0.0040 0.6643 0.5791 0.4889 0.4447 0.4041 0.1650 0.1694 0.1792 0.1724 0.3719 0.3583 0.3430 0.2136 0.3168 0.3006 0.2958 0.2341 0.2735 0.2697 0.2584 0.2428 0.2445 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.35096321 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410202.24025678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07156459 PAW double counting = 61795.04272865 -60174.78445178 entropy T*S EENTRO = 0.00225675 eigenvalues EBANDS = -2526.56313883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87944361 eV energy without entropy = -417.88170036 energy(sigma->0) = -417.88019586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3090 total energy-change (2. order) :-0.2540750E-05 (-0.3260317E-07) number of electron 674.0000011 magnetization -0.0038525 augmentation part 200.1827296 magnetization -0.0020989 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 -0.198486 electrons x Angstroem Tr[quadrupol] -14212.510502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001153 eV added-field ion interaction 2.069308 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.72058337 Ewald energy TEWEN = 360279.29025727 -Hartree energ DENC = -410202.24080991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07156362 PAW double counting = 61795.04275654 -60174.78448831 entropy T*S EENTRO = 0.00225775 eigenvalues EBANDS = -2528.93219980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87944615 eV energy without entropy = -417.88170390 energy(sigma->0) = -417.88019873 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.8454 2 -73.8447 3 -73.8449 4 -73.8360 5 -73.8281 6 -73.8177 7 -73.8315 8 -73.8351 9 -73.8458 10 -73.8420 11 -73.8460 12 -73.8279 13 -73.8458 14 -73.8388 15 -73.8458 16 -73.8407 17 -74.3455 18 -74.3592 19 -74.3352 20 -74.3173 21 -74.3438 22 -74.3356 23 -74.3423 24 -74.3592 25 -74.3167 26 -74.3258 27 -74.3147 28 -74.3359 29 -74.3514 30 -74.3478 31 -74.3339 32 -74.3244 33 -74.3170 34 -74.3195 35 -74.3114 36 -74.3185 37 -74.3168 38 -74.3148 39 -74.3097 40 -74.3186 41 -74.2924 42 -74.3023 43 -74.2846 44 -74.2962 45 -74.2949 46 -74.3078 47 -74.3085 48 -74.3109 49 -73.8467 50 -73.7962 51 -73.7763 52 -73.8157 53 -74.1338 54 -73.7959 55 -73.7944 56 -73.8169 57 -73.8220 58 -73.8123 59 -73.8046 60 -73.8204 61 -73.8255 62 -73.7881 63 -73.7848 64 -73.8313 65 -39.8912 66 -39.9551 67 -39.8403 68 -40.6645 69 -77.1454 70 -77.1940 71 -77.1891 72 -76.3462 73 -95.3777 E-fermi : -0.1492 XC(G=0): -5.0791 alpha+bet : -5.3807 Fermi energy: -0.1491922129 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8353 1.00000 2 -21.6237 1.00000 3 -21.3661 1.00000 4 -20.7815 1.00000 5 -12.8833 1.00000 6 -9.9353 1.00000 7 -9.7714 1.00000 8 -9.4756 1.00000 9 -8.4305 1.00000 10 -8.1061 1.00000 11 -7.9402 1.00000 12 -7.9354 1.00000 13 -7.9351 1.00000 14 -7.9299 1.00000 15 -7.9238 1.00000 16 -7.9168 1.00000 17 -7.4267 1.00000 18 -7.2864 1.00000 19 -7.2304 1.00000 20 -7.0225 1.00000 21 -6.9996 1.00000 22 -6.9963 1.00000 23 -6.9329 1.00000 24 -6.8636 1.00000 25 -6.8575 1.00000 26 -6.8561 1.00000 27 -6.8543 1.00000 28 -6.8516 1.00000 29 -6.8502 1.00000 30 -6.8465 1.00000 31 -6.8330 1.00000 32 -6.5748 1.00000 33 -6.3960 1.00000 34 -6.3910 1.00000 35 -6.3768 1.00000 36 -6.1234 1.00000 37 -6.1122 1.00000 38 -6.1101 1.00000 39 -6.1039 1.00000 40 -6.0916 1.00000 41 -6.0889 1.00000 42 -6.0866 1.00000 43 -6.0861 1.00000 44 -6.0846 1.00000 45 -6.0814 1.00000 46 -6.0790 1.00000 47 -6.0762 1.00000 48 -6.0745 1.00000 49 -6.0719 1.00000 50 -6.0685 1.00000 51 -6.0088 1.00000 52 -6.0050 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -38.00569 E6 (eV) : -20.1098 E8 (eV) : -17.8959 % E8 : 47.09 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65243 1353.65243 1353.65243 Ewald 395700.55738395687.84708************ -298.51899 -43.90441 195.24654 Hartree406028.49064405987.13993************ -253.56585 -39.83752 133.05597 E(xc) -2992.58399 -2992.38555 -3010.57398 -0.11138 -0.03138 0.17385 Local ************************820763.00041 553.30176 84.83215 -320.59207 n-local 308.92093 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-.887E-03 -.161E-03 -.298E-01 ----------------------------------------------------------------------------------------------- -.390E+02 -.896E+01 0.203E+02 0.284E-12 0.320E-12 0.409E-11 0.390E+02 0.896E+01 -.276E+02 -.338E-02 -.487E-03 0.728E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.92215 6.32891 0.09924 0.007900 0.001736 -0.267516 9.53628 8.72929 0.09924 0.004012 0.018858 -0.262099 8.15042 6.32891 0.09924 0.016523 0.005922 -0.226499 6.76456 8.72929 0.09924 0.008196 0.031291 -0.236216 12.30801 3.92852 0.09924 -0.016789 -0.006785 -0.291029 10.92215 1.52814 0.09924 0.009178 0.026271 -0.280236 9.53628 3.92852 0.09924 0.028490 -0.010715 -0.256655 2.60697 1.52814 0.09924 -0.003432 0.005529 -0.289049 15.07973 8.72929 0.09924 -0.002240 0.019738 -0.246484 13.69387 6.32891 0.09924 -0.020140 -0.000881 -0.230303 12.30801 8.72929 0.09924 -0.007605 0.001323 -0.237216 5.37870 6.32891 0.09924 0.005679 0.014115 -0.256767 8.15042 1.52814 0.09924 0.012303 0.001813 -0.268378 6.76456 3.92852 0.09924 0.018874 -0.004897 -0.243308 5.37870 1.52814 0.09924 -0.014241 -0.003434 -0.229919 3.99284 3.92852 0.09924 -0.021197 -0.019522 -0.234552 12.30800 7.12903 2.36234 -0.000230 0.009228 0.240301 10.92214 4.72865 2.36234 0.002411 -0.021000 0.221003 9.53628 7.12903 2.36234 -0.004629 0.037211 0.187419 13.69387 4.72865 2.36234 0.083552 0.035601 0.246850 10.92214 9.52941 2.36234 0.002113 -0.012565 0.256312 3.99283 2.32826 2.36234 0.082247 0.020149 0.256125 8.15042 9.52941 2.36234 0.009014 -0.007283 0.186001 12.30800 2.32826 2.36234 -0.010317 -0.015090 0.172751 8.15042 4.72865 2.36234 -0.111321 0.020929 0.340603 6.76455 7.12903 2.36234 -0.066906 -0.089190 0.376952 5.37869 4.72865 2.36234 0.006824 0.029712 0.359701 15.07973 7.12903 2.36234 0.053732 -0.053065 0.331645 9.53628 2.32826 2.36234 -0.035461 0.018490 0.265486 13.69387 9.52941 2.36234 -0.030470 -0.030484 0.227607 6.76455 2.32826 2.36234 -0.031164 0.022405 0.268006 16.46559 9.52941 2.36234 0.004133 -0.084335 0.261900 5.38704 3.12326 4.63374 -0.017382 0.005853 -0.008638 3.99868 5.52597 4.63768 -0.003610 0.003305 -0.002613 2.60271 3.11966 4.60912 0.002553 0.006922 0.019691 12.30339 5.51515 4.61394 -0.005499 -0.005185 0.011358 6.76376 0.72195 4.62090 0.005443 0.002126 -0.000581 10.91699 7.91899 4.61986 0.001764 -0.006780 0.003981 3.98869 0.72208 4.61777 -0.007981 0.003709 0.003741 13.68819 7.92300 4.61947 0.018296 0.010697 0.008405 9.53234 5.51810 4.61791 0.001049 -0.003128 0.018145 8.14522 3.12904 4.62823 -0.003204 0.001510 -0.000906 6.75537 5.52132 4.65039 -0.005124 0.002553 -0.002012 10.91742 3.11736 4.62169 0.006661 0.012679 0.025749 8.14684 7.92065 4.61809 -0.002230 0.012692 0.026629 1.21454 0.71987 4.61661 0.001119 0.008590 0.002263 5.37678 7.91249 4.63778 0.006635 -0.003421 -0.001321 9.53647 0.72531 4.61205 -0.002446 -0.003732 0.018238 6.77425 3.89305 6.96151 -0.012315 0.018751 -0.049337 5.36915 1.50062 6.92400 0.011033 0.005691 -0.016358 3.97106 3.89290 6.90480 0.020340 0.019109 0.011286 8.14592 1.50278 6.92285 -0.005436 0.008423 -0.012429 5.36044 6.32324 6.96630 -0.000097 -0.014301 -0.071756 15.05969 8.73440 6.91084 0.013714 -0.028715 -0.014084 13.65978 6.31461 6.90837 0.021269 0.001298 -0.006664 12.29453 8.71460 6.92481 0.009950 -0.005118 -0.020326 2.60054 1.50907 6.92294 0.001056 -0.004657 -0.021627 12.30095 3.90650 6.92312 -0.003997 0.010841 -0.018969 10.91982 1.51075 6.92907 0.008351 0.012589 -0.028823 9.54570 3.90864 6.93619 -0.009113 -0.000440 -0.006683 9.53188 8.71207 6.92501 0.005659 0.010523 -0.026624 8.17612 6.31722 6.92919 -0.035713 -0.000621 0.000167 6.77439 8.72673 6.92015 -0.012282 -0.009518 -0.011615 10.91776 6.30990 6.92817 0.002623 0.005489 -0.023445 9.17461 3.18503 8.99023 -0.008343 -0.010700 -0.000027 8.65220 5.81195 9.06797 0.001543 -0.007006 0.001536 5.80410 5.47656 9.42862 0.010738 -0.011302 0.003882 5.91738 7.05664 9.43793 0.003006 0.001853 0.001535 8.57925 5.68201 10.07951 0.012847 0.005672 -0.005993 5.31322 6.32329 9.20358 -0.005321 0.005010 0.037366 9.03404 3.19323 10.00638 0.004582 -0.011020 -0.009948 6.74569 4.07303 9.57065 0.030164 0.002351 0.048233 7.94099 4.25446 10.46499 -0.039340 -0.013670 -0.023861 ----------------------------------------------------------------------------------- total drift: 0.000192 -0.000432 0.014477 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.8851408185 eV energy without entropy= -455.8873985733 energy(sigma->0) = -455.88589340 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.218 7.204 7.799 2 0.377 0.218 7.204 7.799 3 0.377 0.218 7.204 7.799 4 0.377 0.218 7.205 7.800 5 0.376 0.217 7.206 7.800 6 0.377 0.217 7.207 7.801 7 0.377 0.218 7.206 7.800 8 0.376 0.218 7.206 7.800 9 0.377 0.218 7.204 7.799 10 0.377 0.218 7.204 7.799 11 0.377 0.218 7.204 7.799 12 0.378 0.218 7.204 7.800 13 0.377 0.218 7.205 7.799 14 0.377 0.218 7.204 7.799 15 0.377 0.218 7.204 7.798 16 0.376 0.218 7.204 7.799 17 0.367 0.277 7.199 7.843 18 0.368 0.278 7.197 7.842 19 0.367 0.277 7.200 7.844 20 0.366 0.276 7.202 7.845 21 0.367 0.277 7.199 7.843 22 0.367 0.277 7.199 7.843 23 0.367 0.277 7.199 7.843 24 0.367 0.278 7.197 7.842 25 0.366 0.275 7.201 7.843 26 0.366 0.275 7.199 7.840 27 0.365 0.274 7.200 7.840 28 0.366 0.276 7.198 7.840 29 0.367 0.277 7.198 7.842 30 0.367 0.277 7.199 7.843 31 0.367 0.276 7.199 7.842 32 0.366 0.276 7.201 7.844 33 0.364 0.272 7.194 7.831 34 0.365 0.273 7.194 7.832 35 0.366 0.273 7.198 7.837 36 0.366 0.273 7.197 7.835 37 0.365 0.272 7.197 7.834 38 0.365 0.272 7.197 7.834 39 0.365 0.272 7.198 7.834 40 0.365 0.273 7.197 7.835 41 0.366 0.271 7.201 7.838 42 0.365 0.272 7.197 7.834 43 0.364 0.271 7.196 7.831 44 0.365 0.272 7.200 7.838 45 0.366 0.271 7.200 7.837 46 0.366 0.272 7.199 7.837 47 0.365 0.272 7.195 7.833 48 0.366 0.273 7.198 7.837 49 0.357 0.213 7.206 7.777 50 0.375 0.214 7.204 7.793 51 0.375 0.212 7.212 7.798 52 0.376 0.217 7.205 7.798 53 0.356 0.240 7.168 7.764 54 0.375 0.214 7.208 7.797 55 0.375 0.213 7.208 7.795 56 0.377 0.216 7.200 7.793 57 0.376 0.216 7.200 7.792 58 0.376 0.215 7.201 7.793 59 0.376 0.216 7.203 7.794 60 0.383 0.226 7.216 7.825 61 0.377 0.217 7.199 7.793 62 0.381 0.222 7.220 7.823 63 0.376 0.214 7.209 7.800 64 0.377 0.218 7.200 7.794 65 1.104 0.633 0.312 2.049 66 1.108 0.629 0.314 2.051 67 1.130 0.693 0.336 2.159 68 1.168 0.621 0.349 2.138 69 0.151 0.633 0.000 0.784 70 0.147 0.639 0.000 0.786 71 0.151 0.633 0.000 0.784 72 0.153 0.627 0.000 0.780 73 0.516 0.674 0.100 1.290 -------------------------------------------------- tot 29.35 21.52 462.30 513.17 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 -0.000 -0.000 -0.000 4 -0.000 -0.000 -0.000 -0.000 5 -0.000 -0.000 -0.000 -0.000 6 -0.000 -0.000 -0.000 -0.000 7 -0.000 -0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 -0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 0.000 -0.000 -0.000 66 0.000 0.000 -0.000 -0.000 67 0.000 -0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 -0.000 69 -0.000 -0.000 -0.000 -0.000 70 -0.000 -0.000 0.000 -0.000 71 -0.000 -0.000 -0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5672.623 User time (sec): 4670.504 System time (sec): 1002.119 Elapsed time (sec): 5675.473 Maximum memory used (kb): 216508. Average memory used (kb): N/A Minor page faults: 229908 Major page faults: 9 Voluntary context switches: 3424