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 2024.09.17 00:26:31 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 0.665 0.665 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78 19 2.78 2 0.415 0.915 0.001- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78 19 2.78 3 0.415 0.665 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.78 26 2.78 19 2.78 4 0.165 0.915 0.001- 8 2.77 2 2.77 6 2.77 12 2.77 9 2.77 3 2.77 32 2.78 23 2.78 26 2.78 5 0.915 0.415 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78 20 2.78 6 0.915 0.165 0.001- 9 2.77 13 2.77 4 2.77 5 2.77 7 2.77 8 2.77 29 2.78 32 2.78 24 2.78 7 0.665 0.415 0.001- 14 2.77 5 2.77 6 2.77 3 2.77 13 2.77 1 2.77 18 2.78 29 2.78 25 2.78 8 0.165 0.165 0.001- 4 2.77 5 2.77 6 2.77 2 2.77 16 2.77 15 2.77 23 2.78 24 2.78 22 2.78 9 0.915 0.915 0.001- 13 2.77 6 2.77 11 2.77 10 2.77 4 2.77 12 2.77 32 2.78 30 2.78 28 2.78 10 0.915 0.665 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78 20 2.78 11 0.665 0.915 0.001- 10 2.77 15 2.77 1 2.77 13 2.77 9 2.77 2 2.77 21 2.78 30 2.78 17 2.78 12 0.165 0.665 0.001- 4 2.77 10 2.77 3 2.77 16 2.77 9 2.77 14 2.77 28 2.78 26 2.78 27 2.78 13 0.665 0.165 0.001- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.78 30 2.78 31 2.78 14 0.415 0.415 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78 27 2.78 15 0.415 0.165 0.001- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.78 21 2.78 22 2.78 16 0.165 0.415 0.001- 8 2.77 12 2.77 5 2.77 15 2.77 14 2.77 10 2.77 22 2.78 27 2.78 20 2.78 17 0.748 0.749 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 1 2.78 10 2.78 11 2.78 18 0.748 0.499 0.079- 36 2.76 41 2.76 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.78 1 2.78 7 2.78 19 0.498 0.749 0.079- 45 2.76 38 2.76 41 2.77 25 2.77 18 2.77 21 2.77 17 2.77 26 2.77 23 2.77 3 2.78 1 2.78 2 2.78 20 0.998 0.499 0.079- 36 2.76 27 2.77 22 2.77 24 2.77 28 2.77 17 2.77 18 2.77 34 2.78 16 2.78 10 2.78 5 2.78 35 2.78 21 0.498 0.999 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.78 15 2.78 11 2.78 22 0.248 0.249 0.079- 39 2.77 20 2.77 24 2.77 27 2.77 31 2.77 33 2.77 23 2.77 21 2.77 35 2.78 16 2.78 8 2.78 15 2.78 23 0.248 0.999 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 32 2.77 22 2.77 2 2.78 8 2.78 4 2.78 24 0.998 0.249 0.079- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77 8 2.78 5 2.78 6 2.78 35 2.79 25 0.498 0.499 0.079- 42 2.76 41 2.76 43 2.77 26 2.77 19 2.77 31 2.77 18 2.77 27 2.77 29 2.77 3 2.78 14 2.78 7 2.78 26 0.248 0.749 0.079- 47 2.76 45 2.76 43 2.77 25 2.77 19 2.77 32 2.77 28 2.77 23 2.77 27 2.77 12 2.78 3 2.78 4 2.78 27 0.248 0.499 0.079- 43 2.77 20 2.77 22 2.77 28 2.77 31 2.77 25 2.77 26 2.77 34 2.77 33 2.78 16 2.78 12 2.78 14 2.78 28 0.998 0.748 0.079- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77 12 2.78 10 2.78 9 2.78 34 2.78 29 0.748 0.249 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77 6 2.78 13 2.78 7 2.78 30 0.748 0.999 0.079- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.78 13 2.78 11 2.78 31 0.498 0.249 0.079- 42 2.76 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.78 14 2.78 33 2.78 13 2.78 32 0.998 0.999 0.079- 46 2.76 47 2.77 48 2.77 29 2.77 30 2.77 26 2.77 23 2.77 28 2.77 24 2.77 9 2.78 4 2.78 6 2.78 33 0.331 0.332 0.157- 35 2.75 34 2.76 22 2.77 39 2.77 43 2.78 27 2.78 31 2.78 37 2.78 42 2.78 49 2.78 50 2.80 51 2.82 34 0.082 0.581 0.157- 35 2.76 33 2.76 43 2.77 27 2.77 47 2.77 36 2.77 40 2.78 20 2.78 28 2.78 55 2.79 53 2.79 51 2.83 35 0.082 0.332 0.157- 33 2.75 34 2.76 36 2.77 39 2.77 22 2.78 44 2.78 46 2.78 20 2.78 24 2.79 58 2.79 57 2.80 51 2.81 36 0.831 0.581 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 40 2.77 34 2.77 55 2.79 58 2.80 64 2.81 37 0.582 0.081 0.156- 30 2.76 21 2.76 31 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 52 2.81 56 2.81 38 0.582 0.831 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.77 41 2.77 61 2.80 56 2.80 64 2.81 39 0.332 0.081 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77 37 2.78 50 2.80 57 2.80 61 2.81 40 0.832 0.831 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.77 34 2.78 55 2.80 54 2.81 56 2.81 41 0.582 0.581 0.156- 18 2.76 25 2.76 43 2.77 42 2.77 36 2.77 19 2.77 44 2.77 45 2.77 38 2.77 64 2.80 62 2.81 60 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 25 2.76 48 2.77 37 2.77 44 2.77 41 2.77 49 2.78 43 2.78 33 2.78 60 2.82 52 2.82 43 0.332 0.582 0.156- 25 2.77 27 2.77 45 2.77 26 2.77 41 2.77 34 2.77 47 2.77 33 2.78 42 2.78 49 2.79 53 2.80 62 2.81 44 0.832 0.331 0.156- 24 2.76 29 2.76 46 2.77 18 2.77 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.332 0.831 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77 38 2.77 63 2.80 61 2.80 62 2.82 46 0.081 0.081 0.156- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.081 0.831 0.156- 28 2.76 26 2.76 32 2.77 40 2.77 48 2.77 46 2.77 43 2.77 45 2.77 34 2.77 53 2.80 54 2.81 63 2.81 48 0.832 0.081 0.156- 32 2.77 42 2.77 30 2.77 46 2.77 37 2.77 47 2.77 44 2.77 40 2.77 29 2.77 59 2.80 54 2.80 52 2.80 49 0.418 0.413 0.235- 66 2.70 60 2.75 52 2.76 62 2.77 42 2.78 33 2.78 43 2.79 50 2.79 51 2.80 53 2.80 50 0.417 0.162 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 51 2.79 37 2.79 49 2.79 39 2.80 33 2.80 51 0.165 0.413 0.237- 57 2.78 58 2.79 50 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82 34 2.83 52 0.666 0.163 0.236- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.165 0.666 0.235- 63 2.75 54 2.76 62 2.77 34 2.79 55 2.79 43 2.80 47 2.80 49 2.80 51 2.80 54 0.915 0.914 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 47 2.81 40 2.81 55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.78 36 2.79 34 2.79 53 2.79 51 2.80 40 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.75 54 2.77 52 2.77 61 2.77 64 2.77 38 2.80 40 2.81 37 2.81 57 0.166 0.162 0.235- 63 2.75 59 2.76 61 2.77 51 2.78 50 2.79 58 2.79 46 2.79 39 2.80 35 2.80 58 0.914 0.414 0.235- 60 2.75 64 2.76 59 2.76 55 2.78 51 2.79 57 2.79 35 2.79 44 2.79 36 2.80 59 0.915 0.164 0.236- 58 2.76 57 2.76 54 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.666 0.414 0.236- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 41 2.81 42 2.82 61 0.416 0.913 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.416 0.664 0.236- 64 2.76 61 2.76 49 2.77 53 2.77 60 2.77 63 2.77 41 2.81 43 2.81 45 2.82 63 0.166 0.914 0.236- 57 2.75 53 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 47 2.81 46 2.81 64 0.665 0.664 0.236- 55 2.76 62 2.76 61 2.76 58 2.76 60 2.77 56 2.77 41 2.80 36 2.81 38 2.81 65 0.506 0.354 0.327- 69 1.19 66 1.72 67 2.45 66 0.412 0.530 0.317- 69 0.99 65 1.72 67 2.29 49 2.70 67 0.253 0.457 0.324- 70 0.98 68 1.52 66 2.29 65 2.45 68 0.097 0.559 0.322- 70 0.98 67 1.52 69 0.410 0.462 0.338- 66 0.99 65 1.19 70 0.166 0.463 0.314- 67 0.98 68 0.98 71 0.561 0.440 0.393- 72 0.289 0.577 0.413- 73 0.429 0.451 0.400- 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 : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 position of ions in fractional coordinates (direct lattice) 0.664533120 0.665247290 0.000543720 0.414542900 0.915228840 0.000539070 0.414549080 0.665240040 0.000545950 0.164541500 0.915251060 0.000526410 0.914537600 0.415220530 0.000543070 0.914532170 0.165228010 0.000526520 0.664545900 0.415232410 0.000529910 0.164530400 0.165230130 0.000541600 0.914525260 0.915266410 0.000536710 0.914525830 0.665258690 0.000543660 0.664540430 0.915237780 0.000532590 0.164534960 0.665249990 0.000546230 0.664571760 0.165216930 0.000531840 0.414561600 0.415231250 0.000545690 0.414560110 0.165223560 0.000544990 0.164543480 0.415234430 0.000535350 0.747886900 0.748524680 0.078654420 0.747888860 0.498571320 0.078646210 0.497889330 0.748544690 0.078672280 0.997971980 0.498524480 0.078702440 0.497862910 0.998545100 0.078649920 0.247829760 0.248639940 0.078692270 0.247904290 0.998561020 0.078643440 0.997954160 0.248631580 0.078692030 0.497853100 0.498589420 0.078651340 0.247887710 0.748554910 0.078652670 0.247832010 0.498530600 0.078698310 0.997934390 0.748452880 0.078665520 0.747920380 0.248526870 0.078646000 0.747884540 0.998571010 0.078652010 0.497776090 0.248601850 0.078668860 0.997883230 0.998557360 0.078644510 0.330787220 0.331580350 0.156746290 0.081975240 0.580854060 0.156900700 0.082203170 0.331869400 0.157049740 0.831480550 0.581276580 0.156296320 0.581861320 0.081456260 0.156159890 0.581760990 0.831261600 0.156270880 0.331692450 0.081003320 0.156253300 0.831735110 0.831425840 0.156120430 0.581690110 0.581030610 0.156355140 0.582090030 0.330940820 0.156024300 0.331521730 0.581650980 0.156356650 0.831903400 0.331058360 0.156160680 0.331503240 0.831275560 0.156297220 0.081298170 0.081487950 0.156112690 0.081275960 0.831477700 0.156172370 0.831647610 0.081372180 0.156399940 0.417787630 0.413290330 0.234644630 0.417052820 0.161745560 0.235262290 0.165367500 0.413109080 0.237106690 0.665904390 0.163485920 0.235865130 0.165159840 0.665899460 0.235387540 0.914913280 0.914415140 0.235544960 0.913353830 0.665317950 0.235294240 0.665475940 0.913775310 0.235549380 0.165641070 0.161994610 0.235331820 0.913728100 0.413965730 0.235437700 0.915390520 0.163798220 0.235639790 0.665950780 0.413775020 0.235777000 0.415751180 0.913280100 0.235585230 0.416064890 0.664115210 0.235980120 0.165541860 0.914017190 0.235506840 0.665084460 0.663990900 0.235673990 0.506029150 0.354067300 0.326921860 0.411902360 0.530174250 0.316623700 0.252792940 0.457235620 0.323757380 0.097361190 0.558832770 0.321883410 0.409647780 0.462234900 0.338274250 0.165990070 0.462676780 0.313906410 0.561342560 0.440405390 0.393241070 0.288735620 0.577474080 0.412884230 0.428932390 0.451495930 0.399779620 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) 0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716665 0.034716665 0.034420552 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 = 0.985183 1.861727 13.205631 0.970586 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 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 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) 0.66453312 0.66524729 0.00054372 0.41454290 0.91522884 0.00053907 0.41454908 0.66524004 0.00054595 0.16454150 0.91525106 0.00052641 0.91453760 0.41522053 0.00054307 0.91453217 0.16522801 0.00052652 0.66454590 0.41523241 0.00052991 0.16453040 0.16523013 0.00054160 0.91452526 0.91526641 0.00053671 0.91452583 0.66525869 0.00054366 0.66454043 0.91523778 0.00053259 0.16453496 0.66524999 0.00054623 0.66457176 0.16521693 0.00053184 0.41456160 0.41523125 0.00054569 0.41456011 0.16522356 0.00054499 0.16454348 0.41523443 0.00053535 0.74788690 0.74852468 0.07865442 0.74788886 0.49857132 0.07864621 0.49788933 0.74854469 0.07867228 0.99797198 0.49852448 0.07870244 0.49786291 0.99854510 0.07864992 0.24782976 0.24863994 0.07869227 0.24790429 0.99856102 0.07864344 0.99795416 0.24863158 0.07869203 0.49785310 0.49858942 0.07865134 0.24788771 0.74855491 0.07865267 0.24783201 0.49853060 0.07869831 0.99793439 0.74845288 0.07866552 0.74792038 0.24852687 0.07864600 0.74788454 0.99857101 0.07865201 0.49777609 0.24860185 0.07866886 0.99788323 0.99855736 0.07864451 0.33078722 0.33158035 0.15674629 0.08197524 0.58085406 0.15690070 0.08220317 0.33186940 0.15704974 0.83148055 0.58127658 0.15629632 0.58186132 0.08145626 0.15615989 0.58176099 0.83126160 0.15627088 0.33169245 0.08100332 0.15625330 0.83173511 0.83142584 0.15612043 0.58169011 0.58103061 0.15635514 0.58209003 0.33094082 0.15602430 0.33152173 0.58165098 0.15635665 0.83190340 0.33105836 0.15616068 0.33150324 0.83127556 0.15629722 0.08129817 0.08148795 0.15611269 0.08127596 0.83147770 0.15617237 0.83164761 0.08137218 0.15639994 0.41778763 0.41329033 0.23464463 0.41705282 0.16174556 0.23526229 0.16536750 0.41310908 0.23710669 0.66590439 0.16348592 0.23586513 0.16515984 0.66589946 0.23538754 0.91491328 0.91441514 0.23554496 0.91335383 0.66531795 0.23529424 0.66547594 0.91377531 0.23554938 0.16564107 0.16199461 0.23533182 0.91372810 0.41396573 0.23543770 0.91539052 0.16379822 0.23563979 0.66595078 0.41377502 0.23577700 0.41575118 0.91328010 0.23558523 0.41606489 0.66411521 0.23598012 0.16554186 0.91401719 0.23550684 0.66508446 0.66399090 0.23567399 0.50602915 0.35406730 0.32692186 0.41190236 0.53017425 0.31662370 0.25279294 0.45723562 0.32375738 0.09736119 0.55883277 0.32188341 0.40964778 0.46223490 0.33827425 0.16599007 0.46267678 0.31390641 0.56134256 0.44040539 0.39324107 0.28873562 0.57747408 0.41288423 0.42893239 0.45149593 0.39977962 position of ions in cartesian coordinates (Angst): 11.05537690 6.38739634 0.01579638 9.66952057 8.78760339 0.01566128 8.28378875 6.38732672 0.01586116 6.89790331 8.78781673 0.01529348 12.44114071 3.98675520 0.01577749 11.05525955 1.58644282 0.01529668 9.66957368 3.98686927 0.01539516 2.74007695 1.58646317 0.01573479 15.21298308 8.78796412 0.01559272 13.82708418 6.38750579 0.01579463 12.44126765 8.78768923 0.01547302 5.51196245 6.38742226 0.01586930 8.28391215 1.58633643 0.01545123 6.89801640 3.98685813 0.01585361 5.51209483 1.58640009 0.01583327 4.12610823 3.98688866 0.01555321 12.44115592 7.18698726 2.28510052 11.05557377 4.78705088 2.28486200 9.66956887 7.18717939 2.28561939 13.82796056 4.78660114 2.28649561 11.05514065 9.58756752 2.28496978 4.12598668 2.38732553 2.28620015 8.28396277 9.58772038 2.28478152 12.44249427 2.38724527 2.28619318 8.28355273 4.78722466 2.28501103 6.89788265 7.18727752 2.28504967 5.51126793 4.78665990 2.28637563 15.21300932 7.18629787 2.28542300 9.66981439 2.38623989 2.28485589 13.82724900 9.58781630 2.28503050 6.89690540 2.38695981 2.28552003 16.59888372 9.58768524 2.28481261 5.50550370 3.18368093 4.55385760 4.12878652 5.57709163 4.55834358 2.75107962 3.18645626 4.56267355 12.44081889 5.58114847 4.54078488 6.90258674 0.78210528 4.53682126 11.05798258 7.98138884 4.54004579 4.12647873 0.77775636 4.53953505 13.83033101 7.98296580 4.53567486 9.67005383 5.57878678 4.54249375 8.28812753 3.17754046 4.53288205 6.89990110 5.58474329 4.54253762 11.05843487 3.17866903 4.53684422 8.28347741 7.98152288 4.54081103 1.35306900 0.78240955 4.53544999 5.51035322 7.98346373 4.53718384 9.67147617 0.78129798 4.54379530 6.92302368 3.96822231 6.81699217 5.52045114 1.55300595 6.83493668 4.12346228 3.96648203 6.88852094 8.28909112 1.56971608 6.85245063 5.52249073 6.39365817 6.83857549 15.21256605 8.77979062 6.84314892 13.81441884 6.38807478 6.83586490 12.44353243 8.77364727 6.84327733 2.73445489 1.55539721 6.83695669 12.42520994 3.97470719 6.84003276 11.05685002 1.57271464 6.84590396 9.67707047 3.97287608 6.84989024 9.67211390 8.76889249 6.84431886 8.29435894 6.37652663 6.85579137 6.90215431 8.77596969 6.84204145 11.05452482 6.37533306 6.84689756 7.57304867 3.39959021 9.49786815 7.50571441 5.09048757 9.19868178 5.33735262 4.39016463 9.40593238 4.17729509 5.36565341 9.35148903 7.10409974 4.43816540 9.82768245 4.40514070 4.44240813 9.11973795 8.66491375 4.22856856 11.42460108 6.40238136 5.54463863 11.99528223 7.25837534 4.33505479 11.61456172 -------------------------------------------------------------------------------------------------------- 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 4713 (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 : 9000 total energy-change (2. order) : 0.4227430E+04 (-0.2538664E+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 269, dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem Tr[quadrupol] -14413.406950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010661 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64156402 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -402261.62850912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48394628 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00026636 eigenvalues EBANDS = 2468.28836115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.42973045 eV energy without entropy = 4227.42999681 energy(sigma->0) = 4227.42981923 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4329590E+04 (-0.3931103E+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 269, dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem Tr[quadrupol] -14413.406950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010661 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64156402 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -402261.62850912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48394628 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00034292 eigenvalues EBANDS = -1861.30183924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.16054650 eV energy without entropy = -102.16020358 energy(sigma->0) = -102.16043219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3227703E+03 (-0.3019917E+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 269, dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem Tr[quadrupol] -14413.406950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010661 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64156402 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -402261.62850912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48394628 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01235471 eigenvalues EBANDS = -2184.08479977 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.93080940 eV energy without entropy = -424.94316411 energy(sigma->0) = -424.93492764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.8539096E+01 (-0.8428439E+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 269, dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem Tr[quadrupol] -14413.406950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010661 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64156402 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -402261.62850912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48394628 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01541780 eigenvalues EBANDS = -2192.62695907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46990560 eV energy without entropy = -433.48532340 energy(sigma->0) = -433.47504487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11080 total energy-change (2. order) :-0.2927166E+00 (-0.2918618E+00) number of electron 674.0000010 magnetization 69.7966369 augmentation part 188.7068488 magnetization 54.5634939 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.000138 electrons x Angstroem Tr[quadrupol] -14413.406950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10120E+02 rms(broyden)= 0.10119E+02 rms(prec ) = 0.10186E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64156402 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -402261.62850912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48394628 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01549113 eigenvalues EBANDS = -2192.91974901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.76262221 eV energy without entropy = -433.77811334 energy(sigma->0) = -433.76778592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9682 total energy-change (2. order) : 0.5575257E+02 (-0.1089618E+02) number of electron 674.0000010 magnetization 66.6391859 augmentation part 198.8175421 magnetization 48.3871136 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.314909 electrons x Angstroem Tr[quadrupol] -14403.691121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002901 eV added-field ion interaction 15.939297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68780E+01 rms(broyden)= 0.68777E+01 rms(prec ) = 0.71739E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0106 1.0106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.58862155 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401511.31732756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.77924097 PAW double counting = 52206.63984678 -50498.10505251 entropy T*S EENTRO = 0.00750151 eigenvalues EBANDS = -2821.39559760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.01005608 eV energy without entropy = -378.01755759 energy(sigma->0) = -378.01255658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10692 total energy-change (2. order) :-0.2681755E+03 (-0.2730986E+02) number of electron 674.0000009 magnetization 64.8970012 augmentation part 186.2356794 magnetization 45.4159551 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -4.758010 electrons x Angstroem Tr[quadrupol] -14417.729375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.662299 eV added-field ion interaction -184.044962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13396E+02 rms(broyden)= 0.13395E+02 rms(prec ) = 0.16749E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7090 1.2197 0.1984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1168.94496456 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -402329.28488072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.32294000 PAW double counting = 57050.79125941 -55384.41077346 entropy T*S EENTRO = -0.01255214 eigenvalues EBANDS = -2014.32921733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -646.18554890 eV energy without entropy = -646.17299677 energy(sigma->0) = -646.18136486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10191 total energy-change (2. order) : 0.1433913E+03 (-0.9847282E+01) number of electron 674.0000011 magnetization 62.6061971 augmentation part 197.5785477 magnetization 50.0716580 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 3.061989 electrons x Angstroem Tr[quadrupol] -14420.417887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.274290 eV added-field ion interaction 118.441041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88357E+01 rms(broyden)= 0.88353E+01 rms(prec ) = 0.10449E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6973 1.5311 0.3937 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1471.81897624 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401954.52722186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.17710878 PAW double counting = 59465.73088909 -57826.02016352 entropy T*S EENTRO = -0.01231576 eigenvalues EBANDS = -2522.75428167 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -502.79429793 eV energy without entropy = -502.78198218 energy(sigma->0) = -502.79019268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10279 total energy-change (2. order) : 0.1016876E+03 (-0.6646362E+01) number of electron 674.0000010 magnetization 60.5649619 augmentation part 201.6649139 magnetization 47.9011799 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.036997 electrons x Angstroem Tr[quadrupol] -14398.434874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction 1.210321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49297E+01 rms(broyden)= 0.49294E+01 rms(prec ) = 0.62680E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7234 1.7821 0.5875 0.3929 0.1310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.86250685 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401387.91344256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.79891976 PAW double counting = 61665.53983184 -60048.77296177 entropy T*S EENTRO = 0.00962725 eigenvalues EBANDS = -2850.42391298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.10672084 eV energy without entropy = -401.11634809 energy(sigma->0) = -401.10992992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10110 total energy-change (2. order) : 0.2689525E+02 (-0.2325483E+01) number of electron 674.0000011 magnetization 58.4544644 augmentation part 201.3133835 magnetization 40.6022238 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.167544 electrons x Angstroem Tr[quadrupol] -14412.407182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000821 eV added-field ion interaction 6.480769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26090E+01 rms(broyden)= 0.26087E+01 rms(prec ) = 0.30847E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7404 2.1047 0.6299 0.4189 0.4189 0.1298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.13217309 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401739.65386703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.35352272 PAW double counting = 61755.89682778 -60133.16057811 entropy T*S EENTRO = -0.00509013 eigenvalues EBANDS = -2485.56716622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.21146712 eV energy without entropy = -374.20637699 energy(sigma->0) = -374.20977041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9964 total energy-change (2. order) :-0.5135001E+01 (-0.9854754E+00) number of electron 674.0000010 magnetization 57.3718412 augmentation part 201.1600774 magnetization 40.7500192 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.181147 electrons x Angstroem Tr[quadrupol] -14407.231725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000960 eV added-field ion interaction -5.926011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25011E+01 rms(broyden)= 0.25009E+01 rms(prec ) = 0.31313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6956 2.0976 0.6506 0.6506 0.1291 0.3228 0.3228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.72525437 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401661.20532801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.51610245 PAW double counting = 62622.51364405 -61006.05973078 entropy T*S EENTRO = 0.00339293 eigenvalues EBANDS = -2548.63251418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.34646840 eV energy without entropy = -379.34986133 energy(sigma->0) = -379.34759938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10085 total energy-change (2. order) : 0.3028252E+01 (-0.4223494E+00) number of electron 674.0000011 magnetization 55.7936492 augmentation part 200.6919340 magnetization 38.9410528 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.628256 electrons x Angstroem Tr[quadrupol] -14412.014032 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011547 eV added-field ion interaction 24.301636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17525E+01 rms(broyden)= 0.17523E+01 rms(prec ) = 0.21424E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6912 1.9701 0.8449 0.8449 0.4133 0.4133 0.1286 0.2233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.94231456 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401764.83118624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.98272603 PAW double counting = 62574.29796888 -60955.67853649 entropy T*S EENTRO = 0.00750495 eigenvalues EBANDS = -2474.83171875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.31821629 eV energy without entropy = -376.32572124 energy(sigma->0) = -376.32071794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10157 total energy-change (2. order) :-0.6877889E+00 (-0.1553464E+00) number of electron 674.0000011 magnetization 54.1471957 augmentation part 200.5881539 magnetization 37.7629441 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.451415 electrons x Angstroem Tr[quadrupol] -14409.674339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005961 eV added-field ion interaction 13.420647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10671E+01 rms(broyden)= 0.10671E+01 rms(prec ) = 0.11111E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7003 1.9636 0.9908 0.9908 0.5238 0.3913 0.3913 0.1287 0.2219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.06691130 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401731.61656029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.95018425 PAW double counting = 62351.06340896 -60729.75658988 entropy T*S EENTRO = -0.00633985 eigenvalues EBANDS = -2499.49973040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.00600514 eV energy without entropy = -376.99966529 energy(sigma->0) = -377.00389186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10225 total energy-change (2. order) :-0.3104434E+01 (-0.7327102E-01) number of electron 674.0000011 magnetization 51.2065700 augmentation part 200.6638782 magnetization 35.3668541 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.510331 electrons x Angstroem Tr[quadrupol] -14408.592386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007619 eV added-field ion interaction 15.172249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95227E+00 rms(broyden)= 0.95224E+00 rms(prec ) = 0.98864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7389 2.0502 1.2161 1.2161 0.7019 0.4091 0.4091 0.1287 0.2884 0.2308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.81685560 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401708.77542425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.42613853 PAW double counting = 62361.88091138 -60740.57176077 entropy T*S EENTRO = -0.00264243 eigenvalues EBANDS = -2524.67722749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.11043865 eV energy without entropy = -380.10779622 energy(sigma->0) = -380.10955784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10382 total energy-change (2. order) :-0.4095819E+01 (-0.5894017E-01) number of electron 674.0000010 magnetization 50.3216982 augmentation part 201.1548322 magnetization 34.7803869 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.616420 electrons x Angstroem Tr[quadrupol] -14407.262356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011116 eV added-field ion interaction 18.326278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13272E+01 rms(broyden)= 0.13262E+01 rms(prec ) = 0.14477E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6872 2.0408 1.1587 1.1587 0.8076 0.4199 0.4199 0.1287 0.2828 0.2627 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.96738762 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401685.32694475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.70280411 PAW double counting = 62511.69736395 -60891.64444746 entropy T*S EENTRO = 0.00048312 eigenvalues EBANDS = -2551.39561522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.20625786 eV energy without entropy = -384.20674098 energy(sigma->0) = -384.20641890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) : 0.9473377E+00 (-0.3239911E-01) number of electron 674.0000011 magnetization 45.3181577 augmentation part 200.5602283 magnetization 29.8037878 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.551695 electrons x Angstroem Tr[quadrupol] -14408.761812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008904 eV added-field ion interaction 16.402005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76692E+00 rms(broyden)= 0.76579E+00 rms(prec ) = 0.82848E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7463 2.1075 1.7991 0.9541 0.9541 0.7074 0.4149 0.4149 0.1287 0.2963 0.2163 0.2163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.04532656 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401728.05317844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42922717 PAW double counting = 62510.74695984 -60890.53888902 entropy T*S EENTRO = -0.00406750 eigenvalues EBANDS = -2506.67700950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25892013 eV energy without entropy = -383.25485263 energy(sigma->0) = -383.25756429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12622 total energy-change (2. order) :-0.7806513E+01 (-0.2119894E+00) number of electron 674.0000011 magnetization 43.0066467 augmentation part 200.3055852 magnetization 28.9235964 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.691171 electrons x Angstroem Tr[quadrupol] -14409.886140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013976 eV added-field ion interaction 37.046231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69305E+00 rms(broyden)= 0.69300E+00 rms(prec ) = 0.73969E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7603 2.1427 2.1427 0.9999 0.9999 0.7432 0.4018 0.4018 0.4306 0.1287 0.2200 0.2564 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.68448062 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401756.85919723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.23043087 PAW double counting = 62543.41775330 -60923.14946644 entropy T*S EENTRO = -0.01107074 eigenvalues EBANDS = -2501.17107429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.06543314 eV energy without entropy = -391.05436240 energy(sigma->0) = -391.06174290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11625 total energy-change (2. order) :-0.3350152E+01 (-0.7604929E-01) number of electron 674.0000011 magnetization 40.0825386 augmentation part 200.1614241 magnetization 26.6189786 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.659389 electrons x Angstroem Tr[quadrupol] -14410.299559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012720 eV added-field ion interaction 29.440621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59894E+00 rms(broyden)= 0.59892E+00 rms(prec ) = 0.62678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7875 2.3744 2.3744 1.0884 1.0884 0.6822 0.6822 0.4161 0.4161 0.1287 0.2764 0.2571 0.2337 0.2196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.08012597 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401778.31032157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.97631019 PAW double counting = 62442.64960360 -60821.47942128 entropy T*S EENTRO = -0.01374462 eigenvalues EBANDS = -2474.11084861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.41558553 eV energy without entropy = -394.40184091 energy(sigma->0) = -394.41100399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11980 total energy-change (2. order) :-0.3612173E+01 (-0.9711291E-01) number of electron 674.0000011 magnetization 35.8775876 augmentation part 200.0993960 magnetization 23.6443934 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.578811 electrons x Angstroem Tr[quadrupol] -14410.985552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009801 eV added-field ion interaction 27.569918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52932E+00 rms(broyden)= 0.52932E+00 rms(prec ) = 0.54893E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8102 2.6062 2.6062 1.1532 1.1532 0.7506 0.7506 0.4179 0.4179 0.4162 0.1287 0.2617 0.2553 0.2128 0.2128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.21234274 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401791.31830670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.52031731 PAW double counting = 62312.59930121 -60690.56260466 entropy T*S EENTRO = -0.01817825 eigenvalues EBANDS = -2461.25334071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.02775827 eV energy without entropy = -398.00958002 energy(sigma->0) = -398.02169886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12429 total energy-change (2. order) :-0.3445505E+01 (-0.1323439E+00) number of electron 674.0000011 magnetization 29.9758303 augmentation part 200.1249776 magnetization 19.3745744 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.568682 electrons x Angstroem Tr[quadrupol] -14411.353451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009461 eV added-field ion interaction 27.087408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47730E+00 rms(broyden)= 0.47729E+00 rms(prec ) = 0.48327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8876 3.8071 2.2172 1.3782 1.3782 0.8227 0.8227 0.6328 0.4140 0.4140 0.1287 0.3530 0.2598 0.2598 0.2249 0.2015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.73017217 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401790.21600930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.27276966 PAW double counting = 62248.10562673 -60626.04095832 entropy T*S EENTRO = -0.01423506 eigenvalues EBANDS = -2463.10333998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.47326334 eV energy without entropy = -401.45902828 energy(sigma->0) = -401.46851832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13120 total energy-change (2. order) :-0.4775812E+01 (-0.2114156E+00) number of electron 674.0000011 magnetization 25.5173598 augmentation part 199.9638049 magnetization 17.3683476 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.519705 electrons x Angstroem Tr[quadrupol] -14412.018524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007902 eV added-field ion interaction 15.450922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53175E+00 rms(broyden)= 0.53174E+00 rms(prec ) = 0.56082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9051 4.2721 2.2688 1.4860 1.4860 0.8782 0.8782 0.6398 0.4216 0.4216 0.3757 0.1287 0.2765 0.2765 0.2513 0.2197 0.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.09524623 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401801.80947080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.72045287 PAW double counting = 62188.38361000 -60566.36401331 entropy T*S EENTRO = -0.03041213 eigenvalues EBANDS = -2441.03719944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.24907582 eV energy without entropy = -406.21866369 energy(sigma->0) = -406.23893844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12130 total energy-change (2. order) :-0.2659063E+01 (-0.9388669E-01) number of electron 674.0000011 magnetization 24.5507227 augmentation part 199.8846774 magnetization 18.7091742 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.453781 electrons x Angstroem Tr[quadrupol] -14412.528845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006024 eV added-field ion interaction 10.783178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60388E+00 rms(broyden)= 0.60387E+00 rms(prec ) = 0.63491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8549 4.2821 2.2047 1.4619 1.4619 0.8718 0.8718 0.6475 0.4199 0.4199 0.3758 0.1287 0.2758 0.2758 0.2566 0.2211 0.2005 0.1585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.42937900 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401803.17033891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.59354051 PAW double counting = 62114.13414238 -60491.99674513 entropy T*S EENTRO = -0.03221775 eigenvalues EBANDS = -2435.65860934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.90813846 eV energy without entropy = -408.87592071 energy(sigma->0) = -408.89739921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10486 total energy-change (2. order) :-0.5141131E+00 (-0.6377217E-02) number of electron 674.0000011 magnetization 26.6109898 augmentation part 199.8758402 magnetization 21.2740672 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.437697 electrons x Angstroem Tr[quadrupol] -14412.585633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005605 eV added-field ion interaction 9.095060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58842E+00 rms(broyden)= 0.58842E+00 rms(prec ) = 0.61413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9035 4.7275 2.0518 1.2538 1.4410 1.4410 0.9048 0.9048 0.6740 0.4231 0.4231 0.4370 0.1287 0.3276 0.2622 0.2622 0.2223 0.2009 0.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.74168037 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401802.36872713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.14148061 PAW double counting = 62093.44550484 -60471.26372313 entropy T*S EENTRO = -0.02936033 eigenvalues EBANDS = -2434.88181758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.42225158 eV energy without entropy = -409.39289125 energy(sigma->0) = -409.41246481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10966 total energy-change (2. order) : 0.8964302E+00 (-0.1353409E-01) number of electron 674.0000011 magnetization 30.0306615 augmentation part 199.9208838 magnetization 23.2947715 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.475905 electrons x Angstroem Tr[quadrupol] -14412.150918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006626 eV added-field ion interaction 8.469065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57466E+00 rms(broyden)= 0.57466E+00 rms(prec ) = 0.60413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9789 5.2174 2.6837 2.0149 1.4392 1.4392 0.9248 0.9248 0.7003 0.5122 0.4206 0.4206 0.1287 0.3611 0.2995 0.2572 0.2572 0.2235 0.2009 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.11466481 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401801.59953551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.98963239 PAW double counting = 62145.35678349 -60523.35042691 entropy T*S EENTRO = -0.03348281 eigenvalues EBANDS = -2434.79616758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.52582134 eV energy without entropy = -408.49233853 energy(sigma->0) = -408.51466041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11951 total energy-change (2. order) : 0.8278532E+00 (-0.2484613E-01) number of electron 674.0000011 magnetization 33.3604851 augmentation part 200.0108372 magnetization 24.3672829 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.492434 electrons x Angstroem Tr[quadrupol] -14411.295209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007094 eV added-field ion interaction 8.763212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50382E+00 rms(broyden)= 0.50380E+00 rms(prec ) = 0.51553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0541 5.4792 4.2964 2.0279 1.4856 1.4856 0.9262 0.9262 0.6921 0.5400 0.5400 0.4126 0.4126 0.1287 0.3436 0.2626 0.2626 0.2645 0.2230 0.2007 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.40834306 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401789.68435331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.97244422 PAW double counting = 62200.94861105 -60579.07946413 entropy T*S EENTRO = -0.01348715 eigenvalues EBANDS = -2447.04277268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.69796816 eV energy without entropy = -407.68448102 energy(sigma->0) = -407.69347245 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10846 total energy-change (2. order) :-0.1502533E+00 (-0.1313257E-01) number of electron 674.0000011 magnetization 34.6227402 augmentation part 200.0310248 magnetization 24.6062875 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.495080 electrons x Angstroem Tr[quadrupol] -14410.702309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007171 eV added-field ion interaction 5.856039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60139E+00 rms(broyden)= 0.60138E+00 rms(prec ) = 0.61125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0113 5.4354 4.4561 2.0277 1.4899 1.4899 0.9273 0.9273 0.6870 0.5413 0.5413 0.4125 0.4125 0.1287 0.3444 0.2630 0.2630 0.2646 0.2230 0.2007 0.1722 0.0301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.50109339 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401784.12789587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.14424463 PAW double counting = 62224.94533727 -60603.03707818 entropy T*S EENTRO = -0.00629330 eigenvalues EBANDS = -2450.06034013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.84822143 eV energy without entropy = -407.84192813 energy(sigma->0) = -407.84612366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10089 total energy-change (2. order) : 0.2198464E+00 (-0.2248058E-02) number of electron 674.0000011 magnetization 26.8267253 augmentation part 200.0257930 magnetization 16.5975792 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.502518 electrons x Angstroem Tr[quadrupol] -14410.524566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007388 eV added-field ion interaction 4.444692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64502E+00 rms(broyden)= 0.64502E+00 rms(prec ) = 0.65351E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9987 7.2028 2.0398 1.5064 1.5064 1.4717 1.4717 0.8904 0.8904 0.8384 0.6000 0.6000 0.4154 0.4154 0.1287 0.3501 0.2942 0.2617 0.2617 0.2234 0.2310 0.2008 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.08952949 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401783.93036391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.41526116 PAW double counting = 62239.20432988 -60617.30351236 entropy T*S EENTRO = -0.00371479 eigenvalues EBANDS = -2448.89261530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.62837506 eV energy without entropy = -407.62466027 energy(sigma->0) = -407.62713679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14604 total energy-change (2. order) :-0.2069453E+01 (-0.7453969E-01) number of electron 674.0000011 magnetization 21.2393043 augmentation part 200.0270848 magnetization 13.3391689 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.447781 electrons x Angstroem Tr[quadrupol] -14411.324517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005866 eV added-field ion interaction 6.632568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55981E+00 rms(broyden)= 0.55980E+00 rms(prec ) = 0.57935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1091 9.6336 2.0265 1.7264 1.7264 1.5637 1.5637 0.9045 0.9045 0.8016 0.8016 0.5938 0.4176 0.4176 0.3768 0.1287 0.3338 0.2693 0.2583 0.2583 0.2234 0.2011 0.2051 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.27892712 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401776.44706511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.42430360 PAW double counting = 62129.75579912 -60507.73063379 entropy T*S EENTRO = -0.01880485 eigenvalues EBANDS = -2458.75306487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.69782800 eV energy without entropy = -409.67902316 energy(sigma->0) = -409.69155972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14487 total energy-change (2. order) :-0.1110059E+01 (-0.6377679E-01) number of electron 674.0000011 magnetization 16.7601236 augmentation part 200.0352963 magnetization 11.4361158 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.414749 electrons x Angstroem Tr[quadrupol] -14411.892159 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005032 eV added-field ion interaction 7.380747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57406E+00 rms(broyden)= 0.57403E+00 rms(prec ) = 0.58091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1921 11.9594 1.8028 1.8028 2.0296 1.6478 1.6478 0.9385 0.9385 0.8380 0.8380 0.5043 0.4183 0.4183 0.4374 0.3763 0.1287 0.3222 0.2606 0.2606 0.2529 0.2229 0.2007 0.1719 0.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.02793960 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401762.67523121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.33111288 PAW double counting = 62055.04748683 -60433.07838820 entropy T*S EENTRO = -0.02950328 eigenvalues EBANDS = -2473.22401407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.80788667 eV energy without entropy = -410.77838340 energy(sigma->0) = -410.79805225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12761 total energy-change (2. order) :-0.9708921E+00 (-0.1707040E-01) number of electron 674.0000011 magnetization 11.1236925 augmentation part 199.9721340 magnetization 7.8026118 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.371182 electrons x Angstroem Tr[quadrupol] -14412.402716 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004031 eV added-field ion interaction 7.712912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59244E+00 rms(broyden)= 0.59241E+00 rms(prec ) = 0.59678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 14.9080 1.7696 1.7696 1.9717 1.6831 1.6831 0.9601 0.9601 0.8590 0.8590 0.5139 0.5139 0.5170 0.4144 0.4144 0.1287 0.3451 0.3108 0.2616 0.2616 0.2552 0.2232 0.2007 0.1719 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.36110677 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401751.44267117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.06541094 PAW double counting = 62013.74301204 -60391.90729465 entropy T*S EENTRO = -0.01188018 eigenvalues EBANDS = -2484.37917324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.77877873 eV energy without entropy = -411.76689855 energy(sigma->0) = -411.77481867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12768 total energy-change (2. order) :-0.1302729E+01 (-0.1862660E-01) number of electron 674.0000011 magnetization 8.7820100 augmentation part 200.0058580 magnetization 6.9925552 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.357767 electrons x Angstroem Tr[quadrupol] -14412.448674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003745 eV added-field ion interaction 7.434155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46490E+00 rms(broyden)= 0.46489E+00 rms(prec ) = 0.47292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2778 15.7571 1.7667 1.7667 1.9371 1.6768 1.6768 0.9607 0.9607 0.8471 0.8471 0.5447 0.5447 0.5301 0.4166 0.4166 0.1287 0.3354 0.3222 0.2694 0.2576 0.2576 0.2252 0.2183 0.2008 0.1720 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.08263597 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401727.93932283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.55287812 PAW double counting = 61985.34946181 -60363.79521070 entropy T*S EENTRO = 0.01194933 eigenvalues EBANDS = -2507.13660974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.08150727 eV energy without entropy = -413.09345659 energy(sigma->0) = -413.08549038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.4186927E+00 (-0.3532993E-02) number of electron 674.0000011 magnetization 8.0143095 augmentation part 200.0250753 magnetization 6.5764708 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.363568 electrons x Angstroem Tr[quadrupol] -14412.418742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003867 eV added-field ion interaction 7.554696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35074E+00 rms(broyden)= 0.35074E+00 rms(prec ) = 0.35898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2553 16.0392 1.8078 1.8078 1.8936 1.6830 1.6830 0.9112 0.9112 0.8145 0.8145 0.6149 0.6149 0.5207 0.4232 0.4232 0.3645 0.3645 0.1287 0.3077 0.2586 0.2586 0.2498 0.2226 0.1719 0.2091 0.2009 0.1926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.20305462 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401717.05670067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.03076225 PAW double counting = 61983.05152163 -60361.66949427 entropy T*S EENTRO = 0.01596337 eigenvalues EBANDS = -2517.86801765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.50019995 eV energy without entropy = -413.51616332 energy(sigma->0) = -413.50552108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.1456902E+00 (-0.9573233E-03) number of electron 674.0000011 magnetization 6.5615994 augmentation part 200.0441687 magnetization 5.2235549 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.363436 electrons x Angstroem Tr[quadrupol] -14412.236137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003864 eV added-field ion interaction 7.551953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30650E+00 rms(broyden)= 0.30650E+00 rms(prec ) = 0.31132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3083 17.2146 1.9129 1.9129 1.8506 1.8506 1.5280 1.0769 1.0769 0.8794 0.8794 0.8039 0.8039 0.5315 0.5315 0.4134 0.4134 0.4264 0.1287 0.3447 0.3141 0.2613 0.2613 0.2533 0.2232 0.2007 0.1912 0.1720 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.20031432 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401708.36030522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81116550 PAW double counting = 61992.45764941 -60371.21726635 entropy T*S EENTRO = 0.01511542 eigenvalues EBANDS = -2526.34527401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64589017 eV energy without entropy = -413.66100558 energy(sigma->0) = -413.65092864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11583 total energy-change (2. order) :-0.3253168E+00 (-0.2780107E-02) number of electron 674.0000011 magnetization 4.8751525 augmentation part 200.0868689 magnetization 3.7736460 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.386424 electrons x Angstroem Tr[quadrupol] -14411.656858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004368 eV added-field ion interaction 8.029635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23282E+00 rms(broyden)= 0.23281E+00 rms(prec ) = 0.23879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 19.6541 2.3728 2.3728 1.7989 1.7989 1.2417 1.2417 1.1516 0.9963 0.9963 0.8142 0.8142 0.5773 0.5773 0.5062 0.4160 0.4160 0.3602 0.1287 0.3218 0.2893 0.2605 0.2605 0.2513 0.2231 0.2007 0.1908 0.1718 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.67749189 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401682.98335514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.24723789 PAW double counting = 62026.81534180 -60405.99092285 entropy T*S EENTRO = 0.01104828 eigenvalues EBANDS = -2551.54075960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.97120695 eV energy without entropy = -413.98225523 energy(sigma->0) = -413.97488971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11827 total energy-change (2. order) :-0.3093473E+00 (-0.3383416E-02) number of electron 674.0000011 magnetization 4.2171198 augmentation part 200.1310875 magnetization 3.4043674 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.431026 electrons x Angstroem Tr[quadrupol] -14410.864797 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005435 eV added-field ion interaction 8.956428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16629E+00 rms(broyden)= 0.16629E+00 rms(prec ) = 0.18067E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4103 20.5718 2.5196 2.5196 1.7848 1.7848 1.2487 1.2487 1.1418 1.0760 1.0760 0.7994 0.7994 0.6113 0.6113 0.5182 0.4167 0.4167 0.3877 0.1287 0.3456 0.3085 0.2609 0.2609 0.2615 0.2507 0.2231 0.2007 0.1908 0.1718 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.60321872 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401649.82818841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63239574 PAW double counting = 62062.66968626 -60442.30164104 entropy T*S EENTRO = 0.00693127 eigenvalues EBANDS = -2584.85566762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.28055430 eV energy without entropy = -414.28748557 energy(sigma->0) = -414.28286472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10787 total energy-change (2. order) :-0.8133147E-01 (-0.1182893E-02) number of electron 674.0000011 magnetization 3.6707975 augmentation part 200.1422933 magnetization 2.9763029 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.441642 electrons x Angstroem Tr[quadrupol] -14411.183738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005706 eV added-field ion interaction 22.353952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13833E+00 rms(broyden)= 0.13832E+00 rms(prec ) = 0.14820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4033 21.0588 2.5429 2.5429 1.8414 1.8414 1.2577 1.2577 1.1817 1.1283 1.1283 0.8027 0.8027 0.6310 0.6310 0.5230 0.4755 0.4161 0.4161 0.3559 0.1287 0.3128 0.2975 0.2609 0.2609 0.2513 0.2231 0.2008 0.1915 0.1944 0.1721 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.00047152 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401634.90341105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42264244 PAW double counting = 62067.94400441 -60447.67274924 entropy T*S EENTRO = 0.00600015 eigenvalues EBANDS = -2612.95155478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.36188576 eV energy without entropy = -414.36788591 energy(sigma->0) = -414.36388581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10736 total energy-change (2. order) :-0.1130002E+00 (-0.9168129E-03) number of electron 674.0000011 magnetization 2.8008483 augmentation part 200.1499358 magnetization 2.1961414 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.455339 electrons x Angstroem Tr[quadrupol] -14410.410645 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006066 eV added-field ion interaction 16.254424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10608E+00 rms(broyden)= 0.10608E+00 rms(prec ) = 0.11141E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4054 21.6594 2.6301 2.6301 1.7043 1.7043 1.2854 1.2854 1.3918 1.1919 1.1919 0.8439 0.8439 0.6493 0.6493 0.5952 0.5178 0.4157 0.4157 0.4008 0.1287 0.3466 0.3230 0.2611 0.2611 0.2689 0.2501 0.2231 0.2007 0.1907 0.1719 0.1735 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.90058428 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401622.44425491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21295537 PAW double counting = 62064.50152542 -60444.22331863 entropy T*S EENTRO = 0.00422314 eigenvalues EBANDS = -2619.21931136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47488592 eV energy without entropy = -414.47910906 energy(sigma->0) = -414.47629363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.1392352E+00 (-0.1055933E-02) number of electron 674.0000011 magnetization 1.7675840 augmentation part 200.1566316 magnetization 1.3415570 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.479288 electrons x Angstroem Tr[quadrupol] -14410.259660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006720 eV added-field ion interaction 24.259436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83771E-01 rms(broyden)= 0.83768E-01 rms(prec ) = 0.89209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4243 22.3683 2.8519 2.8519 2.2659 1.3151 1.3151 1.2548 1.2548 1.1866 1.1866 0.9420 0.9420 0.7236 0.7236 0.5819 0.5513 0.5513 0.4157 0.4157 0.1287 0.3652 0.3315 0.3070 0.2607 0.2607 0.2726 0.2508 0.2231 0.2007 0.1908 0.1719 0.1731 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.90494058 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401606.19875681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97806034 PAW double counting = 62051.29642862 -60430.90780382 entropy T*S EENTRO = 0.00240674 eigenvalues EBANDS = -2643.48210750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.61412107 eV energy without entropy = -414.61652781 energy(sigma->0) = -414.61492332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11427 total energy-change (2. order) :-0.1052948E+00 (-0.1100314E-02) number of electron 674.0000011 magnetization 0.7195952 augmentation part 200.1581435 magnetization 0.5103977 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.499510 electrons x Angstroem Tr[quadrupol] -14409.740752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007299 eV added-field ion interaction 26.773358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66780E-01 rms(broyden)= 0.66777E-01 rms(prec ) = 0.71535E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 23.2245 3.7243 2.5812 2.5812 1.3270 1.3270 1.2819 1.2819 1.1947 1.0984 1.0984 0.9697 0.8093 0.8093 0.5859 0.5859 0.5831 0.4158 0.4158 0.3940 0.1287 0.3466 0.3228 0.2945 0.2608 0.2608 0.2231 0.2616 0.2502 0.2007 0.1908 0.1719 0.1731 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.41828384 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401589.01254792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79857833 PAW double counting = 62040.54608224 -60420.02474314 entropy T*S EENTRO = 0.00114130 eigenvalues EBANDS = -2663.23892125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71941583 eV energy without entropy = -414.72055713 energy(sigma->0) = -414.71979626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11719 total energy-change (2. order) :-0.9556102E-01 (-0.1313875E-02) number of electron 674.0000011 magnetization 0.3080214 augmentation part 200.1597014 magnetization 0.3221573 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.511506 electrons x Angstroem Tr[quadrupol] -14408.953406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007654 eV added-field ion interaction 25.890173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57918E-01 rms(broyden)= 0.57914E-01 rms(prec ) = 0.59907E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 23.7164 4.4489 2.5037 2.5037 1.3255 1.3255 1.3109 1.3109 1.3955 1.0858 1.0858 1.0002 0.8135 0.8135 0.6460 0.5891 0.5891 0.4637 0.4158 0.4158 0.1287 0.3620 0.3400 0.3148 0.2231 0.2610 0.2610 0.2696 0.2598 0.2499 0.2007 0.1908 0.1719 0.1731 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.53474375 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401570.14553402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.63717451 PAW double counting = 62036.98441672 -60416.34777508 entropy T*S EENTRO = 0.00091263 eigenvalues EBANDS = -2681.27162614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81497685 eV energy without entropy = -414.81588948 energy(sigma->0) = -414.81528106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.7889469E-01 (-0.5431842E-03) number of electron 674.0000011 magnetization 0.1483804 augmentation part 200.1578267 magnetization 0.2485815 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.510816 electrons x Angstroem Tr[quadrupol] -14408.467652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007634 eV added-field ion interaction 22.807095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57664E-01 rms(broyden)= 0.57663E-01 rms(prec ) = 0.60057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4558 23.9180 4.6322 2.5013 2.5013 1.6701 1.3252 1.3252 1.3145 1.3145 1.0569 1.0569 0.9756 0.8094 0.8094 0.7546 0.6214 0.6214 0.5037 0.4159 0.4159 0.3831 0.1287 0.3577 0.3194 0.2913 0.2605 0.2605 0.2725 0.2506 0.2231 0.2007 0.2132 0.1908 0.1719 0.1730 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.45168627 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401562.25867049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53421141 PAW double counting = 62040.07157775 -60419.40884503 entropy T*S EENTRO = 0.00127197 eigenvalues EBANDS = -2686.07781421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.89387154 eV energy without entropy = -414.89514352 energy(sigma->0) = -414.89429554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10863 total energy-change (2. order) :-0.5724544E-01 (-0.3144271E-03) number of electron 674.0000011 magnetization 0.0651496 augmentation part 200.1584666 magnetization 0.1885796 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.504518 electrons x Angstroem Tr[quadrupol] -14408.211149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007447 eV added-field ion interaction 21.020588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50104E-01 rms(broyden)= 0.50103E-01 rms(prec ) = 0.52089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4452 24.0264 4.6206 2.5612 2.5612 1.9174 1.3260 1.3260 1.3020 1.3020 1.0370 1.0370 1.0158 1.0158 0.7977 0.7977 0.6237 0.6237 0.5391 0.4158 0.4158 0.4556 0.3677 0.1287 0.3310 0.3163 0.2808 0.2608 0.2608 0.2550 0.2507 0.2231 0.2007 0.1908 0.1670 0.1719 0.1731 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.66536661 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401558.79810807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47795301 PAW double counting = 62043.48168383 -60422.82019536 entropy T*S EENTRO = 0.00147203 eigenvalues EBANDS = -2687.75199981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95111699 eV energy without entropy = -414.95258902 energy(sigma->0) = -414.95160766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11311 total energy-change (2. order) :-0.5936390E-01 (-0.3637562E-03) number of electron 674.0000011 magnetization 0.0865865 augmentation part 200.1591158 magnetization 0.2065794 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.495559 electrons x Angstroem Tr[quadrupol] -14407.997992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007184 eV added-field ion interaction 19.168741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38225E-01 rms(broyden)= 0.38224E-01 rms(prec ) = 0.39526E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4446 24.0546 4.6845 2.6383 2.6383 1.9990 1.3273 1.3273 1.2971 1.2971 1.3794 1.3794 1.0038 1.0038 0.7940 0.7940 0.6238 0.6046 0.6046 0.5117 0.4158 0.4158 0.3991 0.1287 0.3555 0.3252 0.3008 0.2607 0.2607 0.2755 0.2231 0.2508 0.2471 0.2007 0.1908 0.1719 0.1731 0.1668 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.81378180 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401556.84881170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43479375 PAW double counting = 62046.34834990 -60425.69591523 entropy T*S EENTRO = 0.00160435 eigenvalues EBANDS = -2687.85699452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.01048088 eV energy without entropy = -415.01208523 energy(sigma->0) = -415.01101567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12263 total energy-change (2. order) :-0.8010378E-01 (-0.7253613E-03) number of electron 674.0000011 magnetization 0.0121714 augmentation part 200.1564719 magnetization 0.0864475 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.484190 electrons x Angstroem Tr[quadrupol] -14407.592965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006859 eV added-field ion interaction 15.839705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27671E-01 rms(broyden)= 0.27670E-01 rms(prec ) = 0.28730E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 24.1385 5.6026 2.7100 2.7100 2.0812 2.0812 1.3274 1.3274 1.3206 1.3206 1.0671 1.0671 1.0652 0.8129 0.8129 0.6358 0.6358 0.6326 0.6156 0.5385 0.4158 0.4158 0.3745 0.1287 0.3485 0.3205 0.3019 0.2608 0.2608 0.2706 0.2231 0.2502 0.2446 0.2007 0.1908 0.1719 0.1730 0.1668 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.48507156 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401553.22127454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38413570 PAW double counting = 62049.03798675 -60428.38309172 entropy T*S EENTRO = 0.00152667 eigenvalues EBANDS = -2688.18764987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.09058467 eV energy without entropy = -415.09211134 energy(sigma->0) = -415.09109356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12318 total energy-change (2. order) :-0.7127755E-01 (-0.6621931E-03) number of electron 674.0000011 magnetization -0.0630849 augmentation part 200.1572793 magnetization -0.0038141 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.478604 electrons x Angstroem Tr[quadrupol] -14407.221629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006701 eV added-field ion interaction 14.228996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23003E-01 rms(broyden)= 0.23002E-01 rms(prec ) = 0.24719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5067 24.2154 7.3501 2.8432 2.8432 2.1475 2.1475 1.3274 1.3274 1.3186 1.3186 1.1321 1.1321 0.9223 0.9223 0.8194 0.8194 0.6587 0.6098 0.6098 0.5402 0.4158 0.4158 0.3960 0.1287 0.3674 0.3441 0.3168 0.2992 0.2608 0.2608 0.2705 0.2231 0.2506 0.2429 0.2007 0.1908 0.1719 0.1730 0.1668 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.87451999 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401547.50729263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32246750 PAW double counting = 62048.91042945 -60428.24645269 entropy T*S EENTRO = 0.00155471 eigenvalues EBANDS = -2692.30979933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16186222 eV energy without entropy = -415.16341693 energy(sigma->0) = -415.16238046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11977 total energy-change (2. order) :-0.9039878E-01 (-0.4846799E-03) number of electron 674.0000011 magnetization -0.0714848 augmentation part 200.1590199 magnetization -0.0160685 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.473801 electrons x Angstroem Tr[quadrupol] -14406.954962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006567 eV added-field ion interaction 14.086192 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15959E-01 rms(broyden)= 0.15959E-01 rms(prec ) = 0.17386E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5344 24.2623 8.9536 3.0053 3.0053 2.0921 2.0921 1.3275 1.3275 1.3173 1.3173 1.2105 1.2105 1.0052 1.0052 0.8019 0.8019 0.6880 0.6120 0.6120 0.5599 0.5085 0.4158 0.4158 0.3794 0.1287 0.3543 0.3246 0.3086 0.2902 0.2608 0.2608 0.2692 0.2231 0.2504 0.2427 0.2007 0.1908 0.1719 0.1730 0.1668 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.73184979 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401541.96890418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22782080 PAW double counting = 62049.31833856 -60428.65757154 entropy T*S EENTRO = 0.00153344 eigenvalues EBANDS = -2697.69803863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.25226099 eV energy without entropy = -415.25379443 energy(sigma->0) = -415.25277214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11156 total energy-change (2. order) :-0.5502879E-01 (-0.1315481E-03) number of electron 674.0000011 magnetization -0.0625156 augmentation part 200.1590556 magnetization -0.0157456 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.467945 electrons x Angstroem Tr[quadrupol] -14406.780228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006406 eV added-field ion interaction 12.515939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12056E-01 rms(broyden)= 0.12056E-01 rms(prec ) = 0.12721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5452 24.3032 10.0094 3.1564 3.1564 2.0182 2.0182 1.3275 1.3275 1.3244 1.3244 1.2953 1.2953 1.0306 1.0306 0.8072 0.8072 0.7591 0.6220 0.6220 0.5568 0.5568 0.4158 0.4158 0.4087 0.1287 0.3686 0.3443 0.3177 0.3037 0.2608 0.2608 0.2231 0.2708 0.2651 0.2505 0.2427 0.2007 0.1908 0.1719 0.1730 0.1668 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.16175875 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401539.92679744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17147516 PAW double counting = 62050.34006098 -60429.69252601 entropy T*S EENTRO = 0.00143606 eigenvalues EBANDS = -2698.15540806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30728979 eV energy without entropy = -415.30872585 energy(sigma->0) = -415.30776847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11009 total energy-change (2. order) :-0.4330215E-01 (-0.7807367E-04) number of electron 674.0000011 magnetization -0.0598852 augmentation part 200.1589749 magnetization -0.0260023 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.461848 electrons x Angstroem Tr[quadrupol] -14406.723882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006240 eV added-field ion interaction 12.352867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81854E-02 rms(broyden)= 0.81848E-02 rms(prec ) = 0.86691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5559 24.3593 10.7963 3.2652 3.2652 2.0374 2.0374 1.6718 1.3273 1.3273 1.3332 1.3332 1.0660 1.0660 0.9631 0.9631 0.8170 0.8170 0.6367 0.6367 0.6017 0.6017 0.4954 0.4158 0.4158 0.1287 0.3793 0.3573 0.3408 0.3174 0.2985 0.2608 0.2608 0.2711 0.2231 0.2525 0.2497 0.2421 0.2007 0.1908 0.1719 0.1730 0.1668 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.99885217 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401539.10178203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13168654 PAW double counting = 62050.68016745 -60430.04568375 entropy T*S EENTRO = 0.00144494 eigenvalues EBANDS = -2698.80798803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.35059194 eV energy without entropy = -415.35203687 energy(sigma->0) = -415.35107358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10918 total energy-change (2. order) :-0.2532941E-01 (-0.4505652E-04) number of electron 674.0000011 magnetization -0.0614809 augmentation part 200.1593559 magnetization -0.0373165 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.456303 electrons x Angstroem Tr[quadrupol] -14407.503105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006091 eV added-field ion interaction 28.541765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58148E-02 rms(broyden)= 0.58142E-02 rms(prec ) = 0.61916E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5585 24.3576 11.4219 3.2544 3.2544 2.2087 2.2087 1.7002 1.3272 1.3272 1.3326 1.3326 1.0818 1.0818 1.0565 1.0565 0.8103 0.8103 0.6460 0.6460 0.6214 0.6214 0.5190 0.4158 0.4158 0.4399 0.1287 0.3731 0.3597 0.3206 0.3206 0.2972 0.2608 0.2608 0.2709 0.2231 0.2505 0.2481 0.2418 0.2007 0.1908 0.1719 0.1730 0.1668 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.18789901 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401539.07775890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11409308 PAW double counting = 62049.34956017 -60428.71622118 entropy T*S EENTRO = 0.00144415 eigenvalues EBANDS = -2715.02764845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37592135 eV energy without entropy = -415.37736550 energy(sigma->0) = -415.37640273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9970 total energy-change (2. order) :-0.1047523E-01 (-0.2129777E-04) number of electron 674.0000011 magnetization -0.0421522 augmentation part 200.1592821 magnetization -0.0227049 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.447452 electrons x Angstroem Tr[quadrupol] -14407.879368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005857 eV added-field ion interaction 35.998346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58729E-02 rms(broyden)= 0.58725E-02 rms(prec ) = 0.79711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5736 24.3169 11.6931 2.4321 2.4321 2.0393 2.0393 1.4791 1.4791 1.0900 1.0900 1.0311 1.0311 0.9131 0.7995 0.7995 0.6836 0.6836 0.5633 0.5439 0.5439 0.5105 0.3838 0.3621 0.1565 0.1671 0.1714 0.1714 0.1685 0.1909 0.1981 0.3251 0.3161 0.3126 0.2912 0.2823 0.2679 0.2537 0.2415 0.2415 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.64471413 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401539.10438908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10836305 PAW double counting = 62048.08865258 -60427.45254752 entropy T*S EENTRO = 0.00143728 eigenvalues EBANDS = -2722.46533777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38639657 eV energy without entropy = -415.38783385 energy(sigma->0) = -415.38687566 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8154 total energy-change (2. order) :-0.2282804E-02 (-0.4193135E-05) number of electron 674.0000011 magnetization -0.0240722 augmentation part 200.1592938 magnetization -0.0082192 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.445487 electrons x Angstroem Tr[quadrupol] -14408.079725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005806 eV added-field ion interaction 39.827777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37060E-02 rms(broyden)= 0.37055E-02 rms(prec ) = 0.40706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5652 24.2904 11.9447 2.6763 2.5973 1.9371 1.9371 1.4610 1.4610 1.1169 1.1169 1.2507 1.2507 0.9157 0.8058 0.8058 0.6908 0.6908 0.5903 0.5430 0.5430 0.5115 0.1030 0.3965 0.3777 0.3514 0.1668 0.1684 0.1722 0.1729 0.1909 0.1978 0.3146 0.3127 0.2999 0.2846 0.2751 0.2668 0.2416 0.2416 0.2467 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.47419618 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401539.10074357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10768840 PAW double counting = 62047.28050687 -60426.63586021 entropy T*S EENTRO = 0.00146969 eigenvalues EBANDS = -2726.30864750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38867938 eV energy without entropy = -415.39014906 energy(sigma->0) = -415.38916927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8021 total energy-change (2. order) :-0.1992367E-02 (-0.4624478E-05) number of electron 674.0000011 magnetization -0.0137614 augmentation part 200.1585903 magnetization -0.0053146 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.442911 electrons x Angstroem Tr[quadrupol] -14408.153881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005739 eV added-field ion interaction 40.918914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22190E-02 rms(broyden)= 0.22185E-02 rms(prec ) = 0.25179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5472 24.2398 12.0457 2.8453 2.5696 1.8440 1.8440 1.4171 1.4171 1.6383 1.1682 1.1682 1.1244 0.8111 0.8111 0.9069 0.7030 0.7030 0.1048 0.5947 0.5428 0.5428 0.4998 0.4998 0.3925 0.3618 0.1973 0.1912 0.1668 0.1728 0.1722 0.1684 0.3389 0.3240 0.3152 0.3152 0.2908 0.2821 0.2682 0.2541 0.2403 0.2427 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.56540040 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401539.60275598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10950774 PAW double counting = 62047.13458543 -60426.49247645 entropy T*S EENTRO = 0.00143456 eigenvalues EBANDS = -2726.89907822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39067174 eV energy without entropy = -415.39210631 energy(sigma->0) = -415.39114993 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6696 total energy-change (2. order) :-0.4685592E-03 (-0.1362175E-05) number of electron 674.0000011 magnetization 0.0055213 augmentation part 200.1585081 magnetization 0.0109126 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.441073 electrons x Angstroem Tr[quadrupol] -14408.225208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005691 eV added-field ion interaction 42.065093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27712E-02 rms(broyden)= 0.27709E-02 rms(prec ) = 0.36863E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5505 24.1696 12.2323 3.1322 2.6182 2.1648 1.4265 1.4265 1.7445 1.7445 1.1645 1.1645 1.1244 1.1244 0.8156 0.8156 0.8573 0.7044 0.7044 0.5800 0.5436 0.5436 0.5237 0.0888 0.3912 0.3729 0.3453 0.3453 0.1668 0.1684 0.1723 0.1723 0.1911 0.1976 0.3187 0.3187 0.2977 0.2812 0.2703 0.2617 0.2420 0.2420 0.2548 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.71162680 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401539.84920884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11012033 PAW double counting = 62046.90997116 -60426.26854879 entropy T*S EENTRO = 0.00142433 eigenvalues EBANDS = -2727.79923607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39114030 eV energy without entropy = -415.39256463 energy(sigma->0) = -415.39161508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7071 total energy-change (2. order) :-0.8559059E-03 (-0.2277588E-05) number of electron 674.0000011 magnetization 0.0032281 augmentation part 200.1589001 magnetization 0.0043472 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.439438 electrons x Angstroem Tr[quadrupol] -14408.302644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005649 eV added-field ion interaction 43.220280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12984E-02 rms(broyden)= 0.12976E-02 rms(prec ) = 0.14377E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5499 24.1657 12.2386 3.6934 2.5554 2.2072 1.4392 1.4392 1.7503 1.7503 1.3422 1.3422 1.1655 1.1655 0.8029 0.8029 0.8599 0.7025 0.7025 0.6086 0.5938 0.5477 0.5477 0.4710 0.0885 0.3906 0.3703 0.3456 0.1668 0.1684 0.1723 0.1723 0.1911 0.1975 0.3212 0.3212 0.3079 0.2931 0.2781 0.2689 0.2621 0.2556 0.2421 0.2421 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.86685637 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401540.16182561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11037976 PAW double counting = 62046.44365603 -60425.80176572 entropy T*S EENTRO = 0.00142571 eigenvalues EBANDS = -2728.64343352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39199621 eV energy without entropy = -415.39342192 energy(sigma->0) = -415.39247144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6168 total energy-change (2. order) :-0.2391342E-03 (-0.4329812E-06) number of electron 674.0000011 magnetization -0.0048369 augmentation part 200.1588573 magnetization -0.0034712 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.438333 electrons x Angstroem Tr[quadrupol] -14408.308959 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005621 eV added-field ion interaction 43.111591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11964E-02 rms(broyden)= 0.11959E-02 rms(prec ) = 0.14273E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4562 19.3392 10.6004 3.7902 2.5071 1.8187 1.8187 2.0871 1.4945 1.3847 1.3847 0.9064 0.9064 0.8166 0.8166 0.7590 0.6102 0.6102 0.5250 0.5250 0.4691 0.1329 0.3815 0.3815 0.3482 0.3387 0.1668 0.1683 0.1715 0.1727 0.1913 0.2037 0.3151 0.3029 0.2956 0.2399 0.2399 0.2690 0.2623 0.2504 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.75819585 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401540.38852506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11054699 PAW double counting = 62046.34263859 -60425.70123528 entropy T*S EENTRO = 0.00142176 eigenvalues EBANDS = -2728.30798897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39223534 eV energy without entropy = -415.39365711 energy(sigma->0) = -415.39270926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6236 total energy-change (2. order) :-0.1110464E-03 (-0.3372263E-06) number of electron 674.0000011 magnetization -0.0061225 augmentation part 200.1587631 magnetization -0.0029825 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.437331 electrons x Angstroem Tr[quadrupol] -14408.316598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005595 eV added-field ion interaction 43.013018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10764E-02 rms(broyden)= 0.10759E-02 rms(prec ) = 0.14439E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4461 19.4117 10.6557 3.8926 2.4884 1.8155 1.8155 2.0875 1.8147 1.3344 1.3344 0.8502 0.8502 0.8415 0.7709 0.7709 0.7385 0.5976 0.5976 0.5730 0.5730 0.4576 0.3869 0.3758 0.1416 0.3424 0.3219 0.1668 0.1684 0.1709 0.1726 0.1909 0.2034 0.3008 0.2971 0.2871 0.2345 0.2345 0.2684 0.2464 0.2551 0.2516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.65964794 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401540.63583265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11073504 PAW double counting = 62046.39117937 -60425.75060524 entropy T*S EENTRO = 0.00141983 eigenvalues EBANDS = -2727.96160145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39234639 eV energy without entropy = -415.39376622 energy(sigma->0) = -415.39281966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4437 total energy-change (2. order) :-0.2080441E-03 (-0.1666712E-06) number of electron 674.0000011 magnetization -0.0083605 augmentation part 200.1587244 magnetization -0.0050524 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.436855 electrons x Angstroem Tr[quadrupol] -14408.322286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005583 eV added-field ion interaction 42.966280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67170E-03 rms(broyden)= 0.67084E-03 rms(prec ) = 0.71754E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4434 19.4464 10.9726 3.9695 2.4887 1.7832 1.7832 1.9802 1.9802 1.3591 1.3591 0.9341 0.9341 0.9220 0.8945 0.7746 0.7746 0.6365 0.6365 0.5513 0.5513 0.4539 0.4539 0.1298 0.3854 0.3719 0.3421 0.1668 0.1684 0.1710 0.1720 0.1906 0.2011 0.3230 0.2344 0.2344 0.3034 0.2977 0.2759 0.2681 0.2464 0.2499 0.2512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.61292265 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401540.80026411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11110876 PAW double counting = 62046.41866214 -60425.77817591 entropy T*S EENTRO = 0.00142647 eigenvalues EBANDS = -2727.75094522 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39255443 eV energy without entropy = -415.39398090 energy(sigma->0) = -415.39302992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5421 total energy-change (2. order) :-0.1756341E-03 (-0.2233663E-06) number of electron 674.0000011 magnetization -0.0067541 augmentation part 200.1587207 magnetization -0.0032872 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.437164 electrons x Angstroem Tr[quadrupol] -14407.468208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005591 eV added-field ion interaction 26.040312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11400E-02 rms(broyden)= 0.11395E-02 rms(prec ) = 0.15170E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 19.4206 11.1202 3.9939 2.4859 1.7740 1.7740 1.9928 1.9928 1.3351 1.3351 1.3049 0.9810 0.9810 0.8781 0.7747 0.7747 0.6427 0.6427 0.5925 0.5345 0.5345 0.4792 0.1080 0.3856 0.3721 0.3533 0.3374 0.3216 0.1667 0.1683 0.1713 0.1721 0.1913 0.2004 0.3026 0.2733 0.2669 0.2384 0.2384 0.2464 0.2496 0.2496 0.2974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.68694685 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401540.94045068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11139271 PAW double counting = 62046.45766558 -60425.81783017 entropy T*S EENTRO = 0.00143174 eigenvalues EBANDS = -2710.68459687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39273007 eV energy without entropy = -415.39416181 energy(sigma->0) = -415.39320731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3916 total energy-change (2. order) :-0.4698033E-04 (-0.1259960E-06) number of electron 674.0000011 magnetization -0.0040557 augmentation part 200.1586118 magnetization -0.0012187 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.436228 electrons x Angstroem Tr[quadrupol] -14407.008779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005567 eV added-field ion interaction 16.873757 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60662E-03 rms(broyden)= 0.60561E-03 rms(prec ) = 0.75635E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4264 19.3983 11.1594 4.1774 2.4915 1.8130 1.8130 2.0815 2.0334 1.5393 1.3308 1.3308 0.9584 0.9584 0.9159 0.8065 0.8065 0.6679 0.6679 0.6067 0.5209 0.5209 0.4808 0.0803 0.4150 0.3723 0.3723 0.3494 0.3358 0.1667 0.1683 0.1713 0.1724 0.1912 0.1993 0.3195 0.3026 0.2972 0.2738 0.2662 0.2402 0.2402 0.2463 0.2507 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.52041535 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401541.04378187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11160275 PAW double counting = 62046.50279607 -60425.86359924 entropy T*S EENTRO = 0.00142529 eigenvalues EBANDS = -2701.41434617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39277705 eV energy without entropy = -415.39420234 energy(sigma->0) = -415.39325214 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4302 total energy-change (2. order) :-0.7888886E-04 (-0.1336943E-06) number of electron 674.0000011 magnetization 0.0039456 augmentation part 200.1585174 magnetization 0.0059545 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.435457 electrons x Angstroem Tr[quadrupol] -14406.815214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005547 eV added-field ion interaction 12.946218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66179E-03 rms(broyden)= 0.66094E-03 rms(prec ) = 0.93642E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2602 13.0901 9.2444 4.1681 2.3495 1.8123 1.7722 1.3452 1.3452 1.1715 1.1453 1.1453 0.9620 0.9620 0.8148 0.7658 0.7658 0.5374 0.5374 0.5397 0.5397 0.5302 0.0673 0.3869 0.3654 0.3654 0.3489 0.1905 0.1728 0.1715 0.1680 0.1668 0.3203 0.3083 0.2966 0.2787 0.2700 0.2408 0.2452 0.2511 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.59289629 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401541.16905358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11191732 PAW double counting = 62046.52193332 -60425.88288857 entropy T*S EENTRO = 0.00142285 eigenvalues EBANDS = -2697.36179434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39285594 eV energy without entropy = -415.39427879 energy(sigma->0) = -415.39333022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4975 total energy-change (2. order) :-0.4228528E-04 (-0.2374630E-06) number of electron 674.0000011 magnetization -0.0003818 augmentation part 200.1584445 magnetization -0.0004455 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.435000 electrons x Angstroem Tr[quadrupol] -14406.818467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005536 eV added-field ion interaction 12.932639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44122E-03 rms(broyden)= 0.43997E-03 rms(prec ) = 0.60261E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2585 13.2281 9.3038 4.3307 2.3634 1.8924 1.8924 1.4447 1.4447 1.2004 0.9714 0.9714 0.9584 0.9584 0.8227 0.7176 0.7176 0.7523 0.7523 0.0614 0.5856 0.5181 0.5181 0.4333 0.1730 0.1714 0.1680 0.1668 0.1904 0.3865 0.3613 0.3613 0.3268 0.3181 0.3085 0.2967 0.2764 0.2704 0.2501 0.2487 0.2443 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.57932909 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401541.28761283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11262567 PAW double counting = 62046.56024940 -60425.92117805 entropy T*S EENTRO = 0.00141875 eigenvalues EBANDS = -2697.23044102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39289822 eV energy without entropy = -415.39431697 energy(sigma->0) = -415.39337114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) :-0.8415832E-04 (-0.4002833E-07) number of electron 674.0000011 magnetization -0.0043946 augmentation part 200.1584948 magnetization -0.0036215 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.434772 electrons x Angstroem Tr[quadrupol] -14406.819884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005530 eV added-field ion interaction 12.925856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36780E-03 rms(broyden)= 0.36631E-03 rms(prec ) = 0.50576E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2559 13.1993 9.2330 4.4699 2.3599 1.9768 1.9768 1.5122 1.5122 1.1977 0.9746 0.9746 1.0370 1.0370 1.0681 0.7810 0.7810 0.7071 0.6506 0.6506 0.0585 0.5212 0.5212 0.4872 0.3867 0.1730 0.1715 0.1668 0.1679 0.1906 0.3604 0.3604 0.3472 0.3175 0.3105 0.2942 0.2855 0.2772 0.2685 0.2401 0.2432 0.2482 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.57255159 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401541.30846601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11255030 PAW double counting = 62046.49700234 -60425.85805056 entropy T*S EENTRO = 0.00142311 eigenvalues EBANDS = -2697.20270393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39298238 eV energy without entropy = -415.39440549 energy(sigma->0) = -415.39345675 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3739 total energy-change (2. order) :-0.1059313E-03 (-0.1029318E-06) number of electron 674.0000011 magnetization -0.0032946 augmentation part 200.1585927 magnetization -0.0016835 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.434511 electrons x Angstroem Tr[quadrupol] -14406.887446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005523 eV added-field ion interaction 14.214503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33641E-03 rms(broyden)= 0.33476E-03 rms(prec ) = 0.35418E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2540 13.1967 9.2215 4.5496 2.5625 2.3454 1.9799 1.4482 1.4482 1.2335 1.2335 1.0806 1.0806 0.9320 0.9320 0.7855 0.7855 0.6849 0.6849 0.6246 0.5434 0.5434 0.0583 0.4991 0.4991 0.3830 0.3628 0.3525 0.1668 0.1679 0.1715 0.1730 0.1907 0.2138 0.3310 0.3113 0.3106 0.2966 0.2777 0.2693 0.2408 0.2534 0.2502 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.86120483 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401541.33765715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11246957 PAW double counting = 62046.43434210 -60425.79555946 entropy T*S EENTRO = 0.00142280 eigenvalues EBANDS = -2698.46202177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39308831 eV energy without entropy = -415.39451111 energy(sigma->0) = -415.39356258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2917 total energy-change (2. order) :-0.3199109E-04 (-0.4205410E-07) number of electron 674.0000011 magnetization -0.0019183 augmentation part 200.1585811 magnetization -0.0005994 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.434299 electrons x Angstroem Tr[quadrupol] -14406.954362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005518 eV added-field ion interaction 15.503361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24817E-03 rms(broyden)= 0.24596E-03 rms(prec ) = 0.25933E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2578 13.2973 9.4072 4.5891 2.7473 2.3629 2.0045 1.4603 1.4603 1.3937 1.1708 1.1708 1.2237 0.8546 0.8546 0.8034 0.8034 0.7264 0.7264 0.6180 0.6180 0.0584 0.5909 0.5009 0.5009 0.4419 0.3817 0.1668 0.1679 0.1715 0.1729 0.1906 0.1953 0.3635 0.3501 0.3363 0.3145 0.3106 0.2966 0.2777 0.2698 0.2408 0.2526 0.2502 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.15006794 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401541.37451426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11254705 PAW double counting = 62046.45885776 -60425.82021247 entropy T*S EENTRO = 0.00142388 eigenvalues EBANDS = -2699.71400097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39312030 eV energy without entropy = -415.39454418 energy(sigma->0) = -415.39359493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2549 total energy-change (2. order) :-0.1937833E-04 (-0.2360714E-07) number of electron 674.0000011 magnetization -0.0011270 augmentation part 200.1585718 magnetization -0.0001736 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.434226 electrons x Angstroem Tr[quadrupol] -14407.020507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005516 eV added-field ion interaction 16.796322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16534E-03 rms(broyden)= 0.16201E-03 rms(prec ) = 0.16562E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2182 12.5046 7.0274 4.5000 2.9099 2.3084 1.9406 1.4713 1.1666 1.0287 1.0287 1.0233 1.0233 0.8144 0.8144 0.5525 0.5525 0.6875 0.6875 0.0532 0.6233 0.5978 0.5322 0.3930 0.3895 0.1736 0.1667 0.1677 0.1920 0.1887 0.3598 0.3418 0.3235 0.2411 0.2458 0.2530 0.2628 0.3058 0.3037 0.2899 0.2802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.44303079 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401541.39182435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11261088 PAW double counting = 62046.48522276 -60425.84662757 entropy T*S EENTRO = 0.00142347 eigenvalues EBANDS = -2700.98968642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39313968 eV energy without entropy = -415.39456315 energy(sigma->0) = -415.39361417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2732 total energy-change (2. order) :-0.3180907E-04 (-0.3107979E-07) number of electron 674.0000011 magnetization -0.0014387 augmentation part 200.1585592 magnetization -0.0007964 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.434165 electrons x Angstroem Tr[quadrupol] -14407.020860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005515 eV added-field ion interaction 16.793970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12898E-03 rms(broyden)= 0.12467E-03 rms(prec ) = 0.14149E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2350 12.6876 7.4434 4.5634 3.2716 2.2855 1.9825 1.5785 1.2661 1.0356 1.0356 1.0314 1.0314 0.8180 0.8180 0.8046 0.5864 0.5864 0.6590 0.6590 0.0525 0.5994 0.5327 0.4754 0.3920 0.1736 0.1667 0.1677 0.1917 0.1890 0.3592 0.3530 0.3380 0.2411 0.2459 0.2532 0.2629 0.3196 0.3086 0.2992 0.2795 0.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.44068096 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401541.40732254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11266486 PAW double counting = 62046.49789451 -60425.85924836 entropy T*S EENTRO = 0.00142403 eigenvalues EBANDS = -2700.97197572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39317149 eV energy without entropy = -415.39459552 energy(sigma->0) = -415.39364617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2889 total energy-change (2. order) :-0.3639238E-04 (-0.3846466E-07) number of electron 674.0000011 magnetization -0.0005830 augmentation part 200.1585549 magnetization 0.0000160 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.434130 electrons x Angstroem Tr[quadrupol] -14407.020887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005514 eV added-field ion interaction 16.792606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13408E-03 rms(broyden)= 0.12995E-03 rms(prec ) = 0.15761E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2385 12.6951 7.5450 4.6367 3.5611 2.2527 2.0179 1.8724 1.3017 1.0441 1.0441 1.0466 1.0466 0.8403 0.8403 0.8438 0.5993 0.5993 0.6426 0.6426 0.0535 0.6154 0.5331 0.5331 0.4254 0.3888 0.1667 0.1677 0.1737 0.1915 0.1877 0.3591 0.3413 0.3257 0.2411 0.2460 0.2528 0.2629 0.3152 0.3040 0.2798 0.2909 0.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.43931734 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401541.41325600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11265570 PAW double counting = 62046.48849691 -60425.84975507 entropy T*S EENTRO = 0.00142356 eigenvalues EBANDS = -2700.96480110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39320788 eV energy without entropy = -415.39463144 energy(sigma->0) = -415.39368240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2704 total energy-change (2. order) :-0.2513830E-04 (-0.2627333E-07) number of electron 674.0000011 magnetization -0.0003101 augmentation part 200.1585374 magnetization 0.0000108 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.434119 electrons x Angstroem Tr[quadrupol] -14407.020639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005513 eV added-field ion interaction 16.792181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92979E-04 rms(broyden)= 0.86908E-04 rms(prec ) = 0.11499E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2469 12.7157 7.6011 4.8846 3.9294 2.2593 2.2593 1.9747 1.3273 0.9911 0.9911 1.0234 1.0234 0.8352 0.8352 0.8876 0.7561 0.7561 0.6685 0.5529 0.5529 0.0536 0.6042 0.5418 0.4879 0.3881 0.3788 0.1667 0.1677 0.1736 0.1917 0.1855 0.3590 0.3397 0.3218 0.3098 0.2987 0.2892 0.2796 0.2629 0.2411 0.2440 0.2536 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.43889280 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401541.41649402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11265539 PAW double counting = 62046.49813520 -60425.85930935 entropy T*S EENTRO = 0.00142330 eigenvalues EBANDS = -2700.96124712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39323302 eV energy without entropy = -415.39465632 energy(sigma->0) = -415.39370745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2429 total energy-change (2. order) :-0.1572043E-04 (-0.1490726E-07) number of electron 674.0000011 magnetization 0.0000167 augmentation part 200.1585340 magnetization 0.0002397 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.434135 electrons x Angstroem Tr[quadrupol] -14406.954538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005514 eV added-field ion interaction 15.497508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79572E-04 rms(broyden)= 0.72386E-04 rms(prec ) = 0.97545E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2530 12.7168 7.5840 5.3367 4.1387 2.3131 2.3131 1.9994 1.3995 1.2273 0.9960 0.9960 0.8595 0.8595 0.9071 0.9071 0.8924 0.7043 0.7043 0.5622 0.5622 0.0535 0.6064 0.5328 0.5328 0.4011 0.4011 0.1917 0.1667 0.1677 0.1736 0.1751 0.3591 0.3398 0.3398 0.2220 0.3129 0.3109 0.2936 0.2895 0.2796 0.2627 0.2412 0.2529 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.14421919 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401541.41154842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11262517 PAW double counting = 62046.50434608 -60425.86550020 entropy T*S EENTRO = 0.00142281 eigenvalues EBANDS = -2699.67152414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39324874 eV energy without entropy = -415.39467155 energy(sigma->0) = -415.39372301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2436 total energy-change (2. order) :-0.1213593E-04 (-0.1441479E-07) number of electron 674.0000011 magnetization -0.0001881 augmentation part 200.1585310 magnetization -0.0000809 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.434148 electrons x Angstroem Tr[quadrupol] -14406.888351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005514 eV added-field ion interaction 14.202642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59706E-04 rms(broyden)= 0.49728E-04 rms(prec ) = 0.61714E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1265 11.0239 4.7234 4.0972 2.7072 2.0203 2.0203 1.5148 1.2883 1.2883 1.0388 1.0388 1.1758 0.9409 0.8114 0.7932 0.7932 0.6372 0.6345 0.0517 0.5691 0.5249 0.4864 0.4088 0.4009 0.3656 0.1664 0.1677 0.1739 0.1777 0.1866 0.3440 0.3204 0.3054 0.2962 0.2400 0.2469 0.2530 0.2719 0.2752 0.2796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.84935323 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401541.40405155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11258358 PAW double counting = 62046.51206363 -60425.87323289 entropy T*S EENTRO = 0.00142316 eigenvalues EBANDS = -2698.38411081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39326088 eV energy without entropy = -415.39468403 energy(sigma->0) = -415.39373526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2309 total energy-change (2. order) :-0.9287709E-05 (-0.1084481E-07) number of electron 674.0000011 magnetization -0.0001881 augmentation part 200.1585310 magnetization -0.0000809 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.434151 electrons x Angstroem Tr[quadrupol] -14406.690918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005514 eV added-field ion interaction 10.316711 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.96342268 Ewald energy TEWEN = 351778.84207746 -Hartree energ DENC = -401541.39700634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11253950 PAW double counting = 62046.50952826 -60425.87073458 entropy T*S EENTRO = 0.00142257 eigenvalues EBANDS = -2694.50515302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39327016 eV energy without entropy = -415.39469273 energy(sigma->0) = -415.39374435 -------------------------------------------------------------------------------------------------------- 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 -74.1260 2 -74.1240 3 -74.1274 4 -74.1220 5 -74.1222 6 -74.1074 7 -74.1241 8 -74.1209 9 -74.1123 10 -74.1223 11 -74.1258 12 -74.1243 13 -74.1111 14 -74.1228 15 -74.1214 16 -74.1097 17 -74.6344 18 -74.6233 19 -74.6307 20 -74.6138 21 -74.6286 22 -74.6151 23 -74.6225 24 -74.6094 25 -74.6290 26 -74.6290 27 -74.6154 28 -74.6091 29 -74.6448 30 -74.6408 31 -74.6051 32 -74.6384 33 -74.5963 34 -74.5735 35 -74.6404 36 -74.6045 37 -74.5979 38 -74.6048 39 -74.6056 40 -74.6031 41 -74.6014 42 -74.6025 43 -74.5991 44 -74.6044 45 -74.6023 46 -74.6098 47 -74.6051 48 -74.5997 49 -74.1235 50 -74.0758 51 -74.3289 52 -74.0883 53 -74.0548 54 -74.0950 55 -74.0712 56 -74.1102 57 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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) -37.72282 E6 (eV) : -19.9389 E8 (eV) : -17.7839 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65223 1353.65223 1353.65223 Ewald 387369.26439386475.52128************ -321.92527 198.30500 194.75447 Hartree397433.19257396757.35468************ -174.98306 131.44607 195.32585 E(xc) -2991.22570 -2991.87936 -3010.23160 -0.59742 0.28631 -0.05502 Local ************************802545.17730 471.96966 -320.30535 -394.48107 n-local 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-.524E+01 -.384E-04 -.213E-04 -.146E-03 ----------------------------------------------------------------------------------------------- -.147E+02 -.123E+02 0.159E+02 0.142E-13 -.256E-12 -.591E-11 0.147E+02 0.123E+02 -.159E+02 -.177E-03 -.293E-03 0.284E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05538 6.38740 0.01580 -0.006821 0.009264 -0.192315 9.66952 8.78760 0.01566 -0.001810 -0.005261 -0.199366 8.28379 6.38733 0.01586 0.004583 0.005911 -0.187158 6.89790 8.78782 0.01529 0.000570 0.008451 -0.220368 12.44114 3.98676 0.01578 -0.008830 -0.005767 -0.184436 11.05526 1.58644 0.01530 -0.011022 -0.002003 -0.219121 9.66957 3.98687 0.01540 -0.000324 -0.002722 -0.215534 2.74008 1.58646 0.01573 -0.009640 0.000725 -0.188589 15.21298 8.78796 0.01559 -0.003493 0.018015 -0.202194 13.82708 6.38751 0.01579 -0.005953 0.014050 -0.188976 12.44127 8.78769 0.01547 -0.002746 0.003305 -0.211220 5.51196 6.38742 0.01587 0.000310 0.010602 -0.183038 8.28391 1.58634 0.01545 0.011302 -0.008443 -0.212427 6.89802 3.98686 0.01585 0.008463 -0.001540 -0.182076 5.51209 1.58640 0.01583 0.005879 -0.005665 -0.186240 4.12611 3.98689 0.01555 -0.002072 0.000647 -0.204386 12.44116 7.18699 2.28510 -0.006201 -0.023555 0.165264 11.05557 4.78705 2.28486 0.012247 -0.000467 0.151836 9.66957 7.18718 2.28562 -0.000594 -0.008595 0.201169 13.82796 4.78660 2.28650 0.048405 -0.027902 0.251896 11.05514 9.58757 2.28497 -0.018994 -0.009089 0.160402 4.12599 2.38733 2.28620 -0.006578 0.041594 0.236555 8.28396 9.58772 2.28478 0.016768 0.001355 0.142647 12.44249 2.38725 2.28619 0.081229 0.038382 0.234871 8.28355 4.78722 2.28501 -0.004040 0.012246 0.161189 6.89788 7.18728 2.28505 0.005744 -0.004229 0.166551 5.51127 4.78666 2.28638 -0.040996 -0.020748 0.239277 15.21301 7.18630 2.28542 0.003149 -0.063005 0.180748 9.66981 2.38624 2.28486 0.018292 -0.019685 0.153558 13.82725 9.58782 2.28503 0.008905 0.004839 0.161197 6.89691 2.38696 2.28552 -0.056345 0.020437 0.185605 16.59888 9.58769 2.28481 0.005678 -0.001645 0.148697 5.50550 3.18368 4.55386 -0.009295 -0.003254 -0.001432 4.12879 5.57709 4.55834 -0.007971 0.038660 -0.071240 2.75108 3.18646 4.56267 0.076921 0.024911 0.132555 12.44082 5.58115 4.54078 0.000116 -0.004553 0.039390 6.90259 0.78211 4.53682 -0.001809 0.007424 0.046570 11.05798 7.98139 4.54005 0.003848 0.007571 0.034260 4.12648 0.77776 4.53954 0.006734 0.004733 0.043228 13.83033 7.98297 4.53567 0.006255 0.004629 0.034142 9.67005 5.57879 4.54249 0.000514 -0.008141 0.039330 8.28813 3.17754 4.53288 0.000132 -0.010033 0.035377 6.89990 5.58474 4.54254 0.005866 -0.019104 0.024143 11.05843 3.17867 4.53684 -0.005358 0.005368 0.046199 8.28348 7.98152 4.54081 -0.004904 0.005426 0.034274 1.35307 0.78241 4.53545 0.002067 -0.000699 0.045941 5.51035 7.98346 4.53718 -0.003974 0.013188 0.020293 9.67148 0.78130 4.54380 -0.007554 0.003080 0.045530 6.92302 3.96822 6.81699 0.010695 0.013629 -0.023983 5.52045 1.55301 6.83494 -0.011689 0.031502 0.021889 4.12346 3.96648 6.88852 0.036317 0.152186 -0.016586 8.28909 1.56972 6.85245 0.003090 0.033349 0.054456 5.52249 6.39366 6.83858 0.085167 0.062870 -0.157738 15.21257 8.77979 6.84315 0.022408 -0.017678 -0.002743 13.81442 6.38807 6.83586 -0.001144 0.022271 -0.073964 12.44353 8.77365 6.84328 0.002305 0.000510 -0.024091 2.73445 1.55540 6.83696 0.006611 0.012008 0.022450 12.42521 3.97471 6.84003 0.007899 0.002300 0.003215 11.05685 1.57271 6.84590 -0.006321 0.000302 -0.025852 9.67707 3.97288 6.84989 -0.017676 0.006591 0.004254 9.67211 8.76889 6.84432 -0.003691 -0.000444 -0.022009 8.29436 6.37653 6.85579 -0.053465 -0.026103 0.063146 6.90215 8.77597 6.84204 -0.019360 -0.028931 -0.015453 11.05452 6.37533 6.84690 -0.007161 -0.002010 -0.025943 7.57305 3.39959 9.49787 -1.524431 3.624823 0.521937 7.50571 5.09049 9.19868 0.510273 0.702752 -0.391225 5.33735 4.39016 9.40593 0.578455 -0.299906 -0.037212 4.17730 5.36565 9.35149 -0.351611 0.015041 -0.192605 7.10410 4.43817 9.82768 -0.389334 -4.277349 -4.586903 4.40514 4.44241 9.11974 -0.626563 -0.011636 0.371897 8.66491 4.22857 11.42460 2.970113 0.871901 1.308546 6.40238 5.54464 11.99528 2.518292 -1.560059 -0.875135 7.25838 4.33505 11.61456 -3.845832 0.623371 3.787072 ----------------------------------------------------------------------------------- total drift: 0.000200 0.000272 0.004571 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.1160905530 eV energy without entropy= -453.1175131229 energy(sigma->0) = -453.11656474 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.217 7.203 7.797 2 0.376 0.217 7.203 7.797 3 0.376 0.217 7.203 7.797 4 0.376 0.217 7.204 7.797 5 0.376 0.217 7.203 7.797 6 0.377 0.216 7.205 7.799 7 0.376 0.217 7.204 7.797 8 0.376 0.217 7.204 7.797 9 0.376 0.217 7.205 7.798 10 0.376 0.217 7.204 7.797 11 0.376 0.217 7.204 7.797 12 0.376 0.217 7.204 7.797 13 0.376 0.217 7.205 7.798 14 0.376 0.217 7.203 7.797 15 0.376 0.217 7.204 7.797 16 0.377 0.217 7.204 7.798 17 0.367 0.277 7.198 7.842 18 0.367 0.276 7.199 7.842 19 0.367 0.276 7.198 7.842 20 0.366 0.275 7.199 7.840 21 0.367 0.277 7.199 7.842 22 0.366 0.275 7.199 7.840 23 0.367 0.276 7.199 7.843 24 0.366 0.276 7.201 7.843 25 0.367 0.276 7.199 7.842 26 0.367 0.276 7.199 7.842 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.201 7.842 29 0.367 0.277 7.197 7.841 30 0.367 0.277 7.197 7.841 31 0.366 0.276 7.201 7.843 32 0.367 0.277 7.197 7.841 33 0.365 0.273 7.197 7.835 34 0.364 0.271 7.199 7.835 35 0.366 0.274 7.189 7.829 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.837 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.198 7.837 41 0.365 0.272 7.198 7.835 42 0.366 0.273 7.199 7.838 43 0.366 0.273 7.198 7.837 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.366 0.273 7.197 7.836 47 0.366 0.273 7.198 7.837 48 0.366 0.273 7.199 7.837 49 0.377 0.222 7.217 7.815 50 0.375 0.214 7.208 7.796 51 0.352 0.230 7.177 7.758 52 0.376 0.216 7.203 7.794 53 0.373 0.212 7.218 7.804 54 0.375 0.215 7.202 7.792 55 0.376 0.214 7.211 7.801 56 0.376 0.216 7.200 7.792 57 0.374 0.213 7.206 7.793 58 0.374 0.213 7.207 7.794 59 0.375 0.214 7.202 7.791 60 0.375 0.217 7.202 7.794 61 0.376 0.215 7.201 7.792 62 0.377 0.218 7.204 7.799 63 0.376 0.215 7.200 7.791 64 0.376 0.215 7.200 7.792 65 0.878 0.352 0.190 1.420 66 1.121 0.625 0.339 2.085 67 1.172 0.697 0.357 2.226 68 1.166 0.622 0.351 2.138 69 0.152 0.634 0.000 0.786 70 0.147 0.641 0.000 0.788 71 0.153 0.633 0.000 0.786 72 0.155 0.616 0.000 0.771 73 0.520 0.679 0.120 1.319 -------------------------------------------------- tot 29.18 21.21 462.22 512.61 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): 5779.961 User time (sec): 4819.709 System time (sec): 960.252 Elapsed time (sec): 5785.211 Maximum memory used (kb): 225104. Average memory used (kb): N/A Minor page faults: 136204 Major page faults: 0 Voluntary context switches: 3715