vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.16 09:00:34 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- 17 2.77 18 2.77 19 2.77 11 2.77 7 2.77 3 2.77 10 2.77 2 2.77 5 2.77 2 0.415 0.915 0.001- 21 2.77 19 2.77 23 2.77 15 2.77 3 2.77 4 2.77 11 2.77 8 2.77 1 2.77 3 0.415 0.665 0.001- 19 2.77 25 2.77 26 2.77 14 2.77 2 2.77 1 2.77 12 2.77 7 2.77 4 2.77 4 0.165 0.915 0.001- 23 2.77 26 2.77 32 2.77 12 2.77 8 2.77 2 2.77 9 2.77 3 2.77 6 2.77 5 0.915 0.415 0.001- 20 2.77 24 2.77 18 2.77 10 2.77 6 2.77 16 2.77 7 2.77 8 2.77 1 2.77 6 0.915 0.165 0.001- 24 2.77 32 2.77 29 2.77 9 2.77 5 2.77 13 2.77 8 2.77 4 2.77 7 2.77 7 0.665 0.415 0.001- 18 2.77 29 2.77 25 2.77 13 2.77 1 2.77 14 2.77 5 2.77 6 2.77 3 2.77 8 0.165 0.165 0.001- 22 2.77 23 2.77 24 2.77 16 2.77 4 2.77 6 2.77 15 2.77 2 2.77 5 2.77 9 0.915 0.915 0.001- 32 2.77 28 2.77 30 2.77 10 2.77 6 2.77 11 2.77 4 2.77 13 2.77 12 2.77 10 0.915 0.665 0.001- 28 2.77 20 2.77 17 2.77 9 2.77 5 2.77 12 2.77 1 2.77 16 2.77 11 2.77 11 0.665 0.915 0.001- 30 2.77 17 2.77 21 2.77 13 2.77 1 2.77 2 2.77 9 2.77 15 2.77 10 2.77 12 0.165 0.665 0.001- 26 2.77 27 2.77 28 2.77 16 2.77 4 2.77 3 2.77 10 2.77 9 2.77 14 2.77 13 0.665 0.165 0.001- 29 2.77 30 2.77 31 2.77 11 2.77 7 2.77 15 2.77 6 2.77 9 2.77 14 2.77 14 0.415 0.415 0.001- 25 2.77 31 2.77 27 2.77 15 2.77 3 2.77 16 2.77 7 2.77 13 2.77 12 2.77 15 0.415 0.165 0.001- 31 2.77 21 2.77 22 2.77 14 2.77 2 2.77 8 2.77 13 2.77 16 2.77 11 2.77 16 0.165 0.415 0.001- 27 2.77 22 2.77 20 2.77 12 2.77 8 2.77 14 2.77 5 2.77 15 2.77 10 2.77 17 0.748 0.749 0.079- 40 2.76 38 2.76 36 2.77 1 2.77 11 2.77 10 2.77 30 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 18 0.748 0.499 0.079- 36 2.77 41 2.77 44 2.77 7 2.77 1 2.77 5 2.77 29 2.77 17 2.77 20 2.77 25 2.77 24 2.77 19 2.77 19 0.498 0.749 0.079- 45 2.77 38 2.77 3 2.77 2 2.77 1 2.77 21 2.77 25 2.77 17 2.77 26 2.77 18 2.77 23 2.77 41 2.77 20 0.998 0.499 0.079- 36 2.77 5 2.77 10 2.77 16 2.77 28 2.77 24 2.77 18 2.77 27 2.77 17 2.77 22 2.77 34 2.78 35 2.79 21 0.498 0.999 0.079- 39 2.76 37 2.77 38 2.77 2 2.77 15 2.77 11 2.77 31 2.77 19 2.77 23 2.77 30 2.77 17 2.77 22 2.77 22 0.248 0.249 0.079- 8 2.77 16 2.77 15 2.77 23 2.77 27 2.77 24 2.77 31 2.77 20 2.77 21 2.77 39 2.77 33 2.78 35 2.78 23 0.248 0.999 0.079- 46 2.76 39 2.76 45 2.77 4 2.77 8 2.77 2 2.77 26 2.77 22 2.77 32 2.77 21 2.77 24 2.77 19 2.77 24 0.998 0.249 0.079- 44 2.76 46 2.77 6 2.77 5 2.77 8 2.77 20 2.77 32 2.77 29 2.77 22 2.77 18 2.77 23 2.77 35 2.79 25 0.498 0.499 0.079- 42 2.77 41 2.77 43 2.77 14 2.77 3 2.77 7 2.77 31 2.77 19 2.77 18 2.77 27 2.77 26 2.77 29 2.77 26 0.248 0.749 0.079- 47 2.76 45 2.77 43 2.77 12 2.77 4 2.77 3 2.77 27 2.77 23 2.77 28 2.77 19 2.77 32 2.77 25 2.77 27 0.248 0.499 0.079- 43 2.77 16 2.77 12 2.77 14 2.77 26 2.77 22 2.77 20 2.77 25 2.77 31 2.77 28 2.77 34 2.78 33 2.78 28 0.998 0.749 0.079- 40 2.76 47 2.76 10 2.77 9 2.77 12 2.77 20 2.77 32 2.77 26 2.77 17 2.77 30 2.77 27 2.77 34 2.79 29 0.748 0.249 0.079- 42 2.76 44 2.76 13 2.77 7 2.77 6 2.77 18 2.77 30 2.77 24 2.77 31 2.77 25 2.77 32 2.77 48 2.77 30 0.748 0.999 0.079- 37 2.76 40 2.77 48 2.77 11 2.77 13 2.77 9 2.77 29 2.77 17 2.77 32 2.77 21 2.77 28 2.77 31 2.77 31 0.498 0.249 0.079- 42 2.76 37 2.77 15 2.77 14 2.77 13 2.77 21 2.77 25 2.77 22 2.77 29 2.77 27 2.77 30 2.77 33 2.78 32 0.998 0.999 0.079- 46 2.76 47 2.77 48 2.77 9 2.77 6 2.77 4 2.77 28 2.77 24 2.77 30 2.77 23 2.77 26 2.77 29 2.77 33 0.331 0.332 0.157- 35 2.76 34 2.76 39 2.77 22 2.78 43 2.78 37 2.78 49 2.78 27 2.78 31 2.78 42 2.78 50 2.80 51 2.82 34 0.082 0.581 0.157- 35 2.76 33 2.76 43 2.77 36 2.78 47 2.78 40 2.78 27 2.78 20 2.78 28 2.79 53 2.79 55 2.79 51 2.83 35 0.082 0.332 0.157- 33 2.76 34 2.76 36 2.77 39 2.77 44 2.78 22 2.78 46 2.78 20 2.79 24 2.79 58 2.79 57 2.80 51 2.81 36 0.832 0.581 0.156- 18 2.77 20 2.77 38 2.77 41 2.77 17 2.77 44 2.77 35 2.77 40 2.77 34 2.78 55 2.80 58 2.81 64 2.81 37 0.582 0.082 0.156- 30 2.76 21 2.77 31 2.77 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 2.77 36 2.77 39 2.77 21 2.77 40 2.77 45 2.77 41 2.77 37 2.77 61 2.80 56 2.80 64 2.81 39 0.332 0.081 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 46 2.77 33 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 2.77 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 2.77 25 2.77 43 2.77 42 2.77 36 2.77 44 2.77 45 2.77 19 2.77 38 2.77 64 2.80 62 2.81 60 2.81 42 0.582 0.331 0.156- 29 2.76 31 2.76 25 2.77 48 2.77 37 2.77 44 2.77 41 2.77 49 2.77 43 2.78 33 2.78 60 2.82 52 2.82 43 0.332 0.582 0.156- 45 2.77 25 2.77 27 2.77 41 2.77 26 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- 26 2.77 19 2.77 43 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77 38 2.77 63 2.80 61 2.80 62 2.82 46 0.081 0.082 0.156- 32 2.76 23 2.76 24 2.77 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 0.832 0.156- 28 2.76 26 2.76 40 2.77 32 2.77 48 2.77 43 2.77 46 2.77 45 2.77 34 2.78 53 2.80 54 2.81 63 2.81 48 0.832 0.081 0.156- 42 2.77 32 2.77 46 2.77 37 2.77 47 2.77 44 2.77 30 2.77 40 2.77 29 2.77 59 2.80 52 2.80 54 2.80 49 0.418 0.413 0.235- 66 2.70 60 2.76 52 2.76 62 2.77 42 2.77 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 0.166 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- 54 2.76 49 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 2.77 62 2.77 55 2.79 34 2.79 43 2.80 47 2.80 49 2.80 51 2.80 54 0.915 0.915 0.236- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.78 53 2.79 34 2.79 36 2.80 51 2.80 40 2.80 56 0.666 0.914 0.236- 50 2.75 55 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 2.76 51 2.78 50 2.79 46 2.79 58 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 44 2.79 35 2.79 36 2.81 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 2.76 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 2.76 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 60 2.77 53 2.77 63 2.77 41 2.81 43 2.81 45 2.82 63 0.166 0.914 0.235- 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- 62 2.76 55 2.76 61 2.76 58 2.76 60 2.77 56 2.77 41 2.80 36 2.81 38 2.81 65 0.509 0.349 0.327- 69 1.30 66 1.73 66 0.411 0.527 0.317- 69 0.95 65 1.73 67 2.28 49 2.70 67 0.250 0.457 0.324- 70 0.93 68 1.45 66 2.28 68 0.101 0.552 0.322- 70 0.89 67 1.45 69 0.407 0.468 0.341- 66 0.95 65 1.30 70 0.166 0.465 0.314- 68 0.89 67 0.93 71 0.552 0.440 0.393- 72 0.306 0.561 0.412- 73 1.16 73 0.415 0.472 0.400- 72 1.16 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) 0.664650410 0.665303750 0.000621070 0.414650410 0.915303750 0.000621070 0.414650410 0.665303750 0.000621070 0.164650410 0.915303750 0.000621070 0.914650410 0.415303750 0.000621070 0.914650410 0.165303750 0.000621070 0.664650410 0.415303750 0.000621070 0.164650410 0.165303750 0.000621070 0.914650410 0.915303750 0.000621070 0.914650410 0.665303750 0.000621070 0.664650410 0.915303750 0.000621070 0.164650410 0.665303750 0.000621070 0.664650410 0.165303750 0.000621070 0.414650410 0.415303750 0.000621070 0.414650410 0.165303750 0.000621070 0.164650410 0.415303750 0.000621070 0.747980950 0.748634290 0.078516970 0.747980950 0.498634290 0.078516970 0.497980950 0.748634290 0.078516970 0.997980950 0.498634290 0.078516970 0.497980950 0.998634290 0.078516970 0.247980950 0.248634290 0.078516970 0.247980950 0.998634290 0.078516970 0.997980950 0.248634290 0.078516970 0.497980950 0.498634290 0.078516970 0.247980950 0.748634290 0.078516970 0.247980950 0.498634290 0.078516970 0.997980950 0.748634290 0.078516970 0.747980950 0.248634290 0.078516970 0.747980950 0.998634290 0.078516970 0.497980950 0.248634290 0.078516970 0.997980950 0.998634290 0.078516970 0.330891500 0.331655020 0.156730980 0.082121320 0.580864470 0.156917950 0.082232590 0.331914110 0.156979410 0.831577680 0.581363200 0.156256480 0.581977680 0.081523020 0.156111780 0.581871500 0.831322290 0.156228630 0.331798950 0.081059020 0.156209010 0.831841320 0.831496470 0.156076860 0.581789860 0.581116470 0.156313750 0.582202040 0.331011750 0.155982370 0.331607860 0.581774660 0.156309280 0.832025860 0.331125930 0.156110190 0.331619860 0.831337380 0.156256480 0.081403680 0.081565380 0.156065470 0.081388950 0.831542840 0.156126490 0.831773860 0.081431020 0.156355010 0.417853320 0.413363930 0.234525160 0.417233500 0.161763570 0.235212310 0.165571500 0.413001020 0.237150130 0.666043860 0.163498110 0.235782900 0.165214590 0.665883750 0.235418620 0.914993320 0.914508660 0.235519460 0.913490410 0.665376660 0.235302770 0.665591130 0.913855570 0.235528980 0.165756410 0.162021750 0.235283580 0.913794040 0.414043930 0.235401590 0.915496950 0.163878110 0.235620590 0.666089500 0.413839020 0.235730090 0.415862040 0.913349570 0.235562740 0.416213320 0.664231570 0.235919950 0.165654040 0.914126110 0.235480360 0.665192040 0.664068470 0.235653920 0.508667860 0.349155570 0.326840410 0.411091130 0.526552660 0.317432950 0.249741500 0.456571570 0.323513860 0.100616040 0.551873380 0.321546620 0.407197860 0.468210290 0.340506530 0.165626220 0.465094660 0.314315020 0.552434280 0.440363410 0.393054350 0.305901180 0.560989950 0.411952510 0.414611910 0.471586500 0.400287110 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) 0.66465041 0.66530375 0.00062107 0.41465041 0.91530375 0.00062107 0.41465041 0.66530375 0.00062107 0.16465041 0.91530375 0.00062107 0.91465041 0.41530375 0.00062107 0.91465041 0.16530375 0.00062107 0.66465041 0.41530375 0.00062107 0.16465041 0.16530375 0.00062107 0.91465041 0.91530375 0.00062107 0.91465041 0.66530375 0.00062107 0.66465041 0.91530375 0.00062107 0.16465041 0.66530375 0.00062107 0.66465041 0.16530375 0.00062107 0.41465041 0.41530375 0.00062107 0.41465041 0.16530375 0.00062107 0.16465041 0.41530375 0.00062107 0.74798095 0.74863429 0.07851697 0.74798095 0.49863429 0.07851697 0.49798095 0.74863429 0.07851697 0.99798095 0.49863429 0.07851697 0.49798095 0.99863429 0.07851697 0.24798095 0.24863429 0.07851697 0.24798095 0.99863429 0.07851697 0.99798095 0.24863429 0.07851697 0.49798095 0.49863429 0.07851697 0.24798095 0.74863429 0.07851697 0.24798095 0.49863429 0.07851697 0.99798095 0.74863429 0.07851697 0.74798095 0.24863429 0.07851697 0.74798095 0.99863429 0.07851697 0.49798095 0.24863429 0.07851697 0.99798095 0.99863429 0.07851697 0.33089150 0.33165502 0.15673098 0.08212132 0.58086447 0.15691795 0.08223259 0.33191411 0.15697941 0.83157768 0.58136320 0.15625648 0.58197768 0.08152302 0.15611178 0.58187150 0.83132229 0.15622863 0.33179895 0.08105902 0.15620901 0.83184132 0.83149647 0.15607686 0.58178986 0.58111647 0.15631375 0.58220204 0.33101175 0.15598237 0.33160786 0.58177466 0.15630928 0.83202586 0.33112593 0.15611019 0.33161986 0.83133738 0.15625648 0.08140368 0.08156538 0.15606547 0.08138895 0.83154284 0.15612649 0.83177386 0.08143102 0.15635501 0.41785332 0.41336393 0.23452516 0.41723350 0.16176357 0.23521231 0.16557150 0.41300102 0.23715013 0.66604386 0.16349811 0.23578290 0.16521459 0.66588375 0.23541862 0.91499332 0.91450866 0.23551946 0.91349041 0.66537666 0.23530277 0.66559113 0.91385557 0.23552898 0.16575641 0.16202175 0.23528358 0.91379404 0.41404393 0.23540159 0.91549695 0.16387811 0.23562059 0.66608950 0.41383902 0.23573009 0.41586204 0.91334957 0.23556274 0.41621332 0.66423157 0.23591995 0.16565404 0.91412611 0.23548036 0.66519204 0.66406847 0.23565392 0.50866786 0.34915557 0.32684041 0.41109113 0.52655266 0.31743295 0.24974150 0.45657157 0.32351386 0.10061604 0.55187338 0.32154662 0.40719786 0.46821029 0.34050653 0.16562622 0.46509466 0.31431502 0.55243428 0.44036341 0.39305435 0.30590118 0.56098995 0.41195251 0.41461191 0.47158650 0.40028711 position of ions in cartesian coordinates (Angst): 11.05699026 6.38793844 0.01804358 9.67112778 8.78832264 0.01804358 8.28526535 6.38793844 0.01804358 6.89940287 8.78832264 0.01804358 12.44285275 3.98755424 0.01804358 11.05699032 1.58717004 0.01804358 9.67112784 3.98755424 0.01804358 2.74181559 1.58717004 0.01804358 15.21457760 8.78832264 0.01804358 13.82871517 6.38793844 0.01804358 12.44285269 8.78832264 0.01804358 5.51354044 6.38793844 0.01804358 8.28526541 1.58717004 0.01804358 6.89940293 3.98755424 0.01804358 5.51354050 1.58717004 0.01804358 4.12767802 3.98755424 0.01804358 12.44280626 7.18803969 2.28110726 11.05694383 4.78765549 2.28110726 9.67108135 7.18803969 2.28110726 13.82866874 4.78765549 2.28110726 11.05694377 9.58842389 2.28110726 4.12763159 2.38727129 2.28110726 8.28521886 9.58842389 2.28110726 12.44280632 2.38727129 2.28110726 8.28521892 4.78765549 2.28110726 6.89935644 7.18803969 2.28110726 5.51349401 4.78765549 2.28110726 15.21453117 7.18803969 2.28110726 9.67108141 2.38727129 2.28110726 13.82866868 9.58842389 2.28110726 6.89935650 2.38727129 2.28110726 16.60039359 9.58842389 2.28110726 5.50707377 3.18439788 4.55341281 4.13046381 5.57719158 4.55884473 2.75165365 3.18688554 4.56063030 12.44237594 5.58198016 4.53962744 6.90424689 0.78274628 4.53542355 11.05954422 7.98197156 4.53881833 4.12796826 0.77829116 4.53824832 13.83190009 7.98364396 4.53440904 9.67163571 5.57961117 4.54129127 8.28976257 3.17822150 4.53166388 6.90154163 5.58593081 4.54116140 11.06016715 3.17931780 4.53537736 8.28511306 7.98211645 4.53962744 1.35466801 0.78315300 4.53407814 5.51196703 7.98408918 4.53585091 9.67320207 0.78186294 4.54248997 6.92415998 3.96892899 6.81352127 5.52255415 1.55317887 6.83348464 4.12512498 3.96544449 6.88978298 8.29070498 1.56983312 6.85006165 5.52301065 6.39350733 6.83947844 15.21397187 8.78068855 6.84240809 13.81625854 6.38863849 6.83611272 12.44525444 8.77441789 6.84268467 2.73588410 1.55565780 6.83555520 12.42637451 3.97545803 6.83898368 11.05847287 1.57348170 6.84534616 9.67896323 3.97349058 6.84852740 9.67372810 8.76955951 6.84366548 8.29664961 6.37764386 6.85404329 6.90400183 8.77701549 6.84127214 11.05614755 6.37607785 6.84631447 7.57507585 3.35243005 9.49550183 7.47664429 5.05571474 9.22219244 5.29984048 4.38378873 9.39885754 4.17480226 5.29883257 9.34170447 7.11006200 4.49553833 9.89253557 4.41451013 4.46562349 9.13160906 8.56591583 4.22816549 11.41917642 6.50131525 5.38636565 11.96821352 7.21097668 4.52795513 11.62930553 -------------------------------------------------------------------------------------------------------- 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 4718 (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 : 9032 total energy-change (2. order) : 0.4256249E+04 (-0.2541495E+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 268, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14447.337913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010588 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163715 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402363.11946048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.54543332 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00185479 eigenvalues EBANDS = 2443.41522329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4256.24887197 eV energy without entropy = 4256.25072676 energy(sigma->0) = 4256.24949023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4351683E+04 (-0.3955665E+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 268, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14447.337913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010588 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163715 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402363.11946048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.54543332 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00704426 eigenvalues EBANDS = -1908.26228174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.43382254 eV energy without entropy = -95.42677828 energy(sigma->0) = -95.43147445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3249536E+03 (-0.3037722E+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 268, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14447.337913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010588 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163715 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402363.11946048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.54543332 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01055706 eigenvalues EBANDS = -2233.23346672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.38740620 eV energy without entropy = -420.39796326 energy(sigma->0) = -420.39092522 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.8485203E+01 (-0.8385965E+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 268, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14447.337913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010588 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163715 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402363.11946048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.54543332 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01463915 eigenvalues EBANDS = -2241.72275158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.87260898 eV energy without entropy = -428.88724812 energy(sigma->0) = -428.87748869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.2950837E+00 (-0.2940068E+00) number of electron 674.0000009 magnetization 69.8171038 augmentation part 188.7876458 magnetization 54.3765229 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14447.337913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11163E+02 rms(broyden)= 0.11163E+02 rms(prec ) = 0.11226E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163715 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402363.11946048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.54543332 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01471639 eigenvalues EBANDS = -2242.01791257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.16769271 eV energy without entropy = -429.18240911 energy(sigma->0) = -429.17259818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9699 total energy-change (2. order) : 0.5336101E+02 (-0.1073329E+02) number of electron 674.0000010 magnetization 66.4717118 augmentation part 199.5300566 magnetization 50.1712444 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.497366 electrons x Angstroem Tr[quadrupol] -14437.807879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007237 eV added-field ion interaction 25.182468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74151E+01 rms(broyden)= 0.74148E+01 rms(prec ) = 0.78403E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0341 1.0341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.82745677 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401613.82862157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 381.75178043 PAW double counting = 53025.70442999 -51317.71313639 entropy T*S EENTRO = 0.01710646 eigenvalues EBANDS = -2881.48166587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.80668040 eV energy without entropy = -375.82378687 energy(sigma->0) = -375.81238256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11785 total energy-change (2. order) :-0.5059915E+03 (-0.6098861E+02) number of electron 674.0000008 magnetization 64.7756734 augmentation part 179.7186974 magnetization 46.3573886 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -7.278088 electrons x Angstroem Tr[quadrupol] -14450.284365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.549665 eV added-field ion interaction -281.641144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15854E+02 rms(broyden)= 0.15854E+02 rms(prec ) = 0.21142E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7011 1.2346 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1070.46141635 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402556.68492452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.36363630 PAW double counting = 58697.48357044 -57030.57360219 entropy T*S EENTRO = -0.01018491 eigenvalues EBANDS = -2084.75410964 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -881.79822841 eV energy without entropy = -881.78804350 energy(sigma->0) = -881.79483344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10061 total energy-change (2. order) : 0.3683591E+03 (-0.1392164E+02) number of electron 674.0000010 magnetization 62.2851119 augmentation part 195.9234992 magnetization 49.7523477 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 2.845714 electrons x Angstroem Tr[quadrupol] -14448.950174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.236911 eV added-field ion interaction 93.139907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97860E+01 rms(broyden)= 0.97856E+01 rms(prec ) = 0.11136E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6873 1.5562 0.3389 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1446.55522160 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402122.99824124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.70432603 PAW double counting = 61351.99645488 -59712.32727412 entropy T*S EENTRO = 0.01065811 eigenvalues EBANDS = -2499.29622820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -513.43911319 eV energy without entropy = -513.44977130 energy(sigma->0) = -513.44266589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10179 total energy-change (2. order) : 0.1097917E+03 (-0.7680088E+01) number of electron 674.0000010 magnetization 60.2817566 augmentation part 201.1642292 magnetization 48.0786339 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.310364 electrons x Angstroem Tr[quadrupol] -14424.468952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002818 eV added-field ion interaction 12.936210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55485E+01 rms(broyden)= 0.55484E+01 rms(prec ) = 0.70608E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7145 1.7119 0.5733 0.4456 0.1272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.58561764 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401440.84119710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.87541701 PAW double counting = 64294.22485438 -62680.59888428 entropy T*S EENTRO = 0.00554492 eigenvalues EBANDS = -2969.81469281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.64737047 eV energy without entropy = -403.65291540 energy(sigma->0) = -403.64921878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10279 total energy-change (2. order) : 0.6462753E+01 (-0.4959299E+01) number of electron 674.0000009 magnetization 58.8269789 augmentation part 200.1880502 magnetization 45.2946907 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -2.312804 electrons x Angstroem Tr[quadrupol] -14448.534074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.156488 eV added-field ion interaction -68.797282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51083E+01 rms(broyden)= 0.51082E+01 rms(prec ) = 0.73042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6764 1.8153 0.7210 0.1330 0.3563 0.3563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.69845497 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402011.49291898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.60804021 PAW double counting = 64378.71891897 -62754.19273966 entropy T*S EENTRO = 0.00087119 eigenvalues EBANDS = -2322.44121360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.18461714 eV energy without entropy = -397.18548833 energy(sigma->0) = -397.18490754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10255 total energy-change (2. order) : 0.2876310E+02 (-0.2362002E+01) number of electron 674.0000010 magnetization 56.7962228 augmentation part 200.0418340 magnetization 37.6895504 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -1.217181 electrons x Angstroem Tr[quadrupol] -14465.167236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.043342 eV added-field ion interaction -28.943357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35750E+01 rms(broyden)= 0.35747E+01 rms(prec ) = 0.42760E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6718 2.1401 0.7187 0.4228 0.4228 0.1370 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.66552558 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402348.35291553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 380.33937502 PAW double counting = 64779.59650845 -63154.75004030 entropy T*S EENTRO = -0.00088027 eigenvalues EBANDS = -2000.83505673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.42151402 eV energy without entropy = -368.42063374 energy(sigma->0) = -368.42122059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10072 total energy-change (2. order) : 0.8909575E+00 (-0.7531559E+00) number of electron 674.0000010 magnetization 55.8254399 augmentation part 200.4793721 magnetization 39.7423823 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.262317 electrons x Angstroem Tr[quadrupol] -14458.834991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002013 eV added-field ion interaction -5.454987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27416E+01 rms(broyden)= 0.27415E+01 rms(prec ) = 0.34361E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6545 2.1570 0.5810 0.5810 0.4503 0.4503 0.1349 0.2269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.19522572 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402193.23019057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.64768202 PAW double counting = 65961.70201918 -64346.79062133 entropy T*S EENTRO = 0.00219805 eigenvalues EBANDS = -2164.97283933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.53055650 eV energy without entropy = -367.53275455 energy(sigma->0) = -367.53128918 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) : 0.2528820E+01 (-0.4696344E+00) number of electron 674.0000010 magnetization 55.1763060 augmentation part 200.9468249 magnetization 39.2566701 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.158168 electrons x Angstroem Tr[quadrupol] -14451.453165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000732 eV added-field ion interaction 3.289164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20762E+01 rms(broyden)= 0.20762E+01 rms(prec ) = 0.25094E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6090 2.1494 0.5777 0.5777 0.4748 0.4748 0.1354 0.2796 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.94065729 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402027.42076523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.67904656 PAW double counting = 65903.33741635 -64288.30021500 entropy T*S EENTRO = -0.00636894 eigenvalues EBANDS = -2337.14747767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.00173687 eV energy without entropy = -364.99536793 energy(sigma->0) = -364.99961389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) : 0.6759239E-01 (-0.1262999E+00) number of electron 674.0000010 magnetization 54.2721883 augmentation part 201.3561567 magnetization 37.9166361 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.297022 electrons x Angstroem Tr[quadrupol] -14447.210040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002581 eV added-field ion interaction 6.176692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13896E+01 rms(broyden)= 0.13892E+01 rms(prec ) = 0.15044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5734 2.1257 0.6479 0.6479 0.4274 0.4274 0.3166 0.1351 0.2164 0.2164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.82633617 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401940.68598903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92765978 PAW double counting = 65882.69523075 -64267.26846237 entropy T*S EENTRO = -0.01593547 eigenvalues EBANDS = -2425.32895407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.93414448 eV energy without entropy = -364.91820901 energy(sigma->0) = -364.92883266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10259 total energy-change (2. order) :-0.4535423E+01 (-0.8320081E-01) number of electron 674.0000010 magnetization 52.1815356 augmentation part 200.9770082 magnetization 35.9506683 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.286867 electrons x Angstroem Tr[quadrupol] -14445.650944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002407 eV added-field ion interaction 5.965508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11050E+01 rms(broyden)= 0.11047E+01 rms(prec ) = 0.11318E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6178 2.1233 0.8368 0.8368 0.5318 0.5318 0.3805 0.3805 0.1352 0.2245 0.1968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.61532607 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401919.67906144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.88844898 PAW double counting = 65836.10016118 -64219.96084281 entropy T*S EENTRO = -0.00441410 eigenvalues EBANDS = -2447.34515538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.46956774 eV energy without entropy = -369.46515364 energy(sigma->0) = -369.46809637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11028 total energy-change (2. order) :-0.5577164E+01 (-0.1448107E+00) number of electron 674.0000010 magnetization 49.3993779 augmentation part 201.2084913 magnetization 33.0674516 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.489758 electrons x Angstroem Tr[quadrupol] -14443.256203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007017 eV added-field ion interaction 26.258522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10916E+01 rms(broyden)= 0.10913E+01 rms(prec ) = 0.11803E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6672 1.9684 1.1455 1.1455 0.6819 0.6819 0.4256 0.4256 0.3185 0.1352 0.2127 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.90373034 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401876.80578763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.58266604 PAW double counting = 65885.15019792 -64268.05345978 entropy T*S EENTRO = -0.00291123 eigenvalues EBANDS = -2513.73713724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.04673183 eV energy without entropy = -375.04382060 energy(sigma->0) = -375.04576142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11495 total energy-change (2. order) :-0.5939840E+01 (-0.1995117E+00) number of electron 674.0000010 magnetization 47.8619692 augmentation part 200.8272298 magnetization 32.2981986 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.523916 electrons x Angstroem Tr[quadrupol] -14443.959922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008030 eV added-field ion interaction 34.342583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84060E+00 rms(broyden)= 0.84057E+00 rms(prec ) = 0.87653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6536 1.7282 1.7282 0.6501 0.6501 0.8076 0.6941 0.3816 0.3816 0.1352 0.2704 0.2165 0.2001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.98677822 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401903.80219198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.68981333 PAW double counting = 65792.25645507 -64172.77114903 entropy T*S EENTRO = 0.00390754 eigenvalues EBANDS = -2499.26615455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.98657163 eV energy without entropy = -380.99047917 energy(sigma->0) = -380.98787414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10411 total energy-change (2. order) :-0.2177149E+01 (-0.5633052E-01) number of electron 674.0000010 magnetization 45.9479170 augmentation part 200.5310569 magnetization 30.8784029 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.489034 electrons x Angstroem Tr[quadrupol] -14444.241637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006997 eV added-field ion interaction 32.056053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69120E+00 rms(broyden)= 0.69096E+00 rms(prec ) = 0.70413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6649 1.8297 1.8297 1.0522 0.6368 0.6368 0.7526 0.4209 0.4209 0.1352 0.2559 0.2559 0.2206 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.70128233 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401920.54112081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.11051380 PAW double counting = 65755.52794369 -64135.35206748 entropy T*S EENTRO = -0.00060126 eigenvalues EBANDS = -2481.52564108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16372106 eV energy without entropy = -383.16311980 energy(sigma->0) = -383.16352064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10842 total energy-change (2. order) :-0.2725978E+01 (-0.5579522E-01) number of electron 674.0000010 magnetization 43.0965729 augmentation part 200.6377384 magnetization 28.5057833 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.502165 electrons x Angstroem Tr[quadrupol] -14442.678274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007377 eV added-field ion interaction 32.916823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74854E+00 rms(broyden)= 0.74851E+00 rms(prec ) = 0.84158E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6988 2.2278 1.8606 1.0792 0.7389 0.7389 0.6965 0.4799 0.4799 0.3440 0.3440 0.1352 0.2477 0.2140 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.56167078 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401894.54526892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.34629041 PAW double counting = 65816.82043632 -64196.84123579 entropy T*S EENTRO = -0.00531996 eigenvalues EBANDS = -2509.14224139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.88969878 eV energy without entropy = -385.88437882 energy(sigma->0) = -385.88792546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11585 total energy-change (2. order) :-0.3573519E+01 (-0.9424321E-01) number of electron 674.0000010 magnetization 40.6415541 augmentation part 200.4765781 magnetization 27.1163332 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.449489 electrons x Angstroem Tr[quadrupol] -14442.246284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005911 eV added-field ion interaction 26.781668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92603E+00 rms(broyden)= 0.92597E+00 rms(prec ) = 0.11488E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6885 2.1516 2.1516 0.9403 0.8181 0.8181 0.6000 0.6000 0.4720 0.3655 0.3655 0.1352 0.2795 0.1947 0.2180 0.2180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.42798220 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401900.37593257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.18233630 PAW double counting = 65833.42308045 -64213.36408682 entropy T*S EENTRO = -0.01319326 eigenvalues EBANDS = -2498.65937377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.46321771 eV energy without entropy = -389.45002445 energy(sigma->0) = -389.45881996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11644 total energy-change (2. order) :-0.1659533E+01 (-0.6974834E-01) number of electron 674.0000010 magnetization 36.4021310 augmentation part 200.3970318 magnetization 23.7499359 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.381295 electrons x Angstroem Tr[quadrupol] -14443.191309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004253 eV added-field ion interaction 21.580885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87704E+00 rms(broyden)= 0.87703E+00 rms(prec ) = 0.11080E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7514 2.4812 2.4812 1.1229 1.1229 0.8631 0.6088 0.6088 0.4972 0.4215 0.4215 0.1352 0.3031 0.3031 0.1958 0.2169 0.2392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.22885697 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401925.54541136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.51533140 PAW double counting = 65804.27100983 -64183.62710669 entropy T*S EENTRO = -0.01252192 eigenvalues EBANDS = -2469.86887920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.12275121 eV energy without entropy = -391.11022929 energy(sigma->0) = -391.11857723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12896 total energy-change (2. order) :-0.3929785E+01 (-0.1555901E+00) number of electron 674.0000010 magnetization 29.5365433 augmentation part 200.2666016 magnetization 18.6653946 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.226833 electrons x Angstroem Tr[quadrupol] -14445.382151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001505 eV added-field ion interaction 9.454558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75814E+00 rms(broyden)= 0.75812E+00 rms(prec ) = 0.92409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8578 4.4872 2.3270 1.3126 1.3126 0.8152 0.6383 0.6383 0.5294 0.4347 0.4347 0.3514 0.1352 0.3120 0.2381 0.2152 0.1953 0.2055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.10527862 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401975.77068709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.87268911 PAW double counting = 65730.70001259 -64109.00529081 entropy T*S EENTRO = -0.02019795 eigenvalues EBANDS = -2409.85031062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.05253639 eV energy without entropy = -395.03233844 energy(sigma->0) = -395.04580374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13708 total energy-change (2. order) :-0.4000028E+01 (-0.2633466E+00) number of electron 674.0000010 magnetization 26.8481640 augmentation part 200.0163941 magnetization 18.9577654 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.045945 electrons x Angstroem Tr[quadrupol] -14449.447861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction -2.052114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55046E+00 rms(broyden)= 0.55036E+00 rms(prec ) = 0.60356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8699 5.2509 2.3075 1.3504 1.3504 0.7647 0.6389 0.6389 0.4586 0.4586 0.4175 0.4175 0.1352 0.3189 0.3075 0.2347 0.2208 0.1936 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.60005009 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402050.20861569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.32124846 PAW double counting = 65632.40414997 -64009.44710220 entropy T*S EENTRO = -0.02199771 eigenvalues EBANDS = -2326.61626709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.05256443 eV energy without entropy = -399.03056671 energy(sigma->0) = -399.04523186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11503 total energy-change (2. order) :-0.1765070E+01 (-0.3681500E-01) number of electron 674.0000010 magnetization 26.5522872 augmentation part 199.9789234 magnetization 19.8696712 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.132724 electrons x Angstroem Tr[quadrupol] -14450.705281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000515 eV added-field ion interaction -5.928026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54106E+00 rms(broyden)= 0.54103E+00 rms(prec ) = 0.57164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8311 5.3162 2.3138 1.3580 1.3580 0.7502 0.6391 0.6391 0.4537 0.4537 0.3885 0.3885 0.3247 0.2871 0.1352 0.2303 0.2303 0.1931 0.1931 0.1377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.72368394 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402066.66148649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.97082407 PAW double counting = 65617.53194934 -63994.43355488 entropy T*S EENTRO = -0.02295313 eigenvalues EBANDS = -2306.84206722 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.81763461 eV energy without entropy = -400.79468148 energy(sigma->0) = -400.80998357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10627 total energy-change (2. order) : 0.1838772E+00 (-0.2652951E-02) number of electron 674.0000010 magnetization 27.2421389 augmentation part 199.9760337 magnetization 20.7210173 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.144879 electrons x Angstroem Tr[quadrupol] -14450.887398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000614 eV added-field ion interaction -6.470922 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53688E+00 rms(broyden)= 0.53688E+00 rms(prec ) = 0.56507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8029 5.2888 2.3093 1.3536 1.3536 0.7569 0.6385 0.6385 0.4636 0.4636 0.3865 0.3865 0.1352 0.3344 0.3059 0.2416 0.2416 0.2109 0.1971 0.1865 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.18068907 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402068.76534362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.18363215 PAW double counting = 65613.75140419 -63990.65309795 entropy T*S EENTRO = -0.02338491 eigenvalues EBANDS = -2304.22362613 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.63375745 eV energy without entropy = -400.61037254 energy(sigma->0) = -400.62596248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10231 total energy-change (2. order) : 0.4134275E+00 (-0.1605302E-02) number of electron 674.0000010 magnetization 28.4237676 augmentation part 200.0062058 magnetization 21.4602290 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.115130 electrons x Angstroem Tr[quadrupol] -14450.433883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000388 eV added-field ion interaction -5.142212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54039E+00 rms(broyden)= 0.54038E+00 rms(prec ) = 0.57533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8247 5.0483 2.2751 1.1081 1.3325 1.3325 0.7745 0.6394 0.6394 0.5646 0.5646 0.4172 0.4172 0.3979 0.1352 0.3092 0.3092 0.2362 0.2179 0.2179 0.1951 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.50962539 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402062.64888027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.55591213 PAW double counting = 65625.32926582 -64002.25577512 entropy T*S EENTRO = -0.02233877 eigenvalues EBANDS = -2311.60410893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.22033000 eV energy without entropy = -400.19799123 energy(sigma->0) = -400.21288374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11221 total energy-change (2. order) : 0.5069612E+00 (-0.4123821E-02) number of electron 674.0000010 magnetization 29.0363741 augmentation part 200.0627162 magnetization 21.3470464 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.068486 electrons x Angstroem Tr[quadrupol] -14449.896122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction -3.058868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54278E+00 rms(broyden)= 0.54276E+00 rms(prec ) = 0.57220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8315 4.7877 1.9589 2.2459 1.3230 1.3230 0.7545 0.6445 0.6445 0.6461 0.6461 0.4237 0.4237 0.4092 0.1352 0.3240 0.3095 0.2709 0.2400 0.2188 0.1939 0.1939 0.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.59322068 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402056.11005578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.97115489 PAW double counting = 65642.87062976 -64019.86158201 entropy T*S EENTRO = -0.02073663 eigenvalues EBANDS = -2320.07196950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.71336882 eV energy without entropy = -399.69263219 energy(sigma->0) = -399.70645661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10628 total energy-change (2. order) : 0.1962900E+00 (-0.1160607E-02) number of electron 674.0000010 magnetization 31.1711642 augmentation part 200.0508081 magnetization 23.1975456 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.052937 electrons x Angstroem Tr[quadrupol] -14449.748986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction -2.364416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52552E+00 rms(broyden)= 0.52551E+00 rms(prec ) = 0.55075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8110 4.7562 2.2222 2.2403 1.3213 1.3213 0.7489 0.6455 0.6455 0.6581 0.6581 0.4241 0.4241 0.4096 0.3181 0.3181 0.2447 0.2447 0.2197 0.1352 0.1945 0.1945 0.1722 0.1355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.28772735 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402055.35010786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.11345030 PAW double counting = 65649.34668856 -64026.37145638 entropy T*S EENTRO = -0.02002333 eigenvalues EBANDS = -2321.43932724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.51707884 eV energy without entropy = -399.49705550 energy(sigma->0) = -399.51040439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13298 total energy-change (2. order) : 0.4497046E+00 (-0.7427966E-02) number of electron 674.0000010 magnetization 33.3075216 augmentation part 200.1582465 magnetization 24.1038618 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.014491 electrons x Angstroem Tr[quadrupol] -14449.143815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.647253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59164E+00 rms(broyden)= 0.59153E+00 rms(prec ) = 0.61159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8526 4.7228 3.2516 2.2390 1.3254 1.3254 0.7410 0.6252 0.6252 0.5918 0.5918 0.5689 0.5689 0.4221 0.4221 0.3892 0.3470 0.1352 0.2742 0.2742 0.2407 0.2182 0.1950 0.1921 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00496644 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402050.84309574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.56578924 PAW double counting = 65671.10564451 -64048.18570662 entropy T*S EENTRO = -0.01176793 eigenvalues EBANDS = -2327.61917393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.06737428 eV energy without entropy = -399.05560635 energy(sigma->0) = -399.06345164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13192 total energy-change (2. order) : 0.2825090E+00 (-0.6263484E-02) number of electron 674.0000010 magnetization 29.7129648 augmentation part 200.1815122 magnetization 19.6728141 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.011949 electrons x Angstroem Tr[quadrupol] -14448.727031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.533711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64920E+00 rms(broyden)= 0.64913E+00 rms(prec ) = 0.67378E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8064 4.8483 2.2182 1.4055 1.4055 1.3192 1.3192 0.7104 0.7104 0.6540 0.6540 0.7260 0.4637 0.4637 0.4197 0.4197 0.3924 0.3350 0.1352 0.2680 0.2680 0.2419 0.2180 0.1951 0.1919 0.1765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.11851001 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402052.78320187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.97613450 PAW double counting = 65684.56131354 -64061.63845550 entropy T*S EENTRO = -0.01158759 eigenvalues EBANDS = -2325.92354818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.78486533 eV energy without entropy = -398.77327774 energy(sigma->0) = -398.78100280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13675 total energy-change (2. order) :-0.7759447E+00 (-0.1338194E-01) number of electron 674.0000010 magnetization 20.6842724 augmentation part 200.2403420 magnetization 11.8814675 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.019168 electrons x Angstroem Tr[quadrupol] -14449.361201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.856132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67941E+00 rms(broyden)= 0.67939E+00 rms(prec ) = 0.70235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9240 6.0038 2.3310 2.3310 2.1506 1.3418 1.3418 0.9500 0.9500 0.6478 0.6478 0.6458 0.5636 0.5636 0.4263 0.4263 0.3684 0.3684 0.1352 0.2833 0.2833 0.2411 0.2411 0.2180 0.1952 0.1916 0.1769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.79608295 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402046.15786442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.14399760 PAW double counting = 65677.65235750 -64054.82444181 entropy T*S EENTRO = -0.01287086 eigenvalues EBANDS = -2332.07404071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.56080999 eV energy without entropy = -399.54793913 energy(sigma->0) = -399.55651970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16854 total energy-change (2. order) :-0.2826969E+01 (-0.1093979E+00) number of electron 674.0000010 magnetization 15.5561472 augmentation part 200.3697184 magnetization 12.1404655 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.158555 electrons x Angstroem Tr[quadrupol] -14451.659653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000735 eV added-field ion interaction -3.770282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82341E+00 rms(broyden)= 0.82267E+00 rms(prec ) = 0.86008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9169 6.1311 2.5150 2.5150 2.1319 1.3569 1.3569 1.0219 1.0219 0.6477 0.6477 0.6039 0.5777 0.5777 0.4266 0.4266 0.3657 0.3657 0.1352 0.2852 0.2852 0.2427 0.2427 0.2180 0.1952 0.1916 0.1770 0.0930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.88120792 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402042.87462302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.83848137 PAW double counting = 65656.35091714 -64033.87474810 entropy T*S EENTRO = -0.01108876 eigenvalues EBANDS = -2332.61389502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.38777872 eV energy without entropy = -402.37668996 energy(sigma->0) = -402.38408246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15272 total energy-change (2. order) :-0.9676742E+00 (-0.2610923E-01) number of electron 674.0000010 magnetization 10.0514048 augmentation part 200.3486355 magnetization 8.2998317 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.163192 electrons x Angstroem Tr[quadrupol] -14453.116610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000779 eV added-field ion interaction -10.697212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73574E+00 rms(broyden)= 0.73565E+00 rms(prec ) = 0.78672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9650 7.2087 2.7792 2.7792 2.1184 1.3857 1.3857 0.9795 0.9795 0.6518 0.6518 0.6695 0.6695 0.6032 0.4308 0.4308 0.3429 0.3429 0.3558 0.3558 0.1352 0.2674 0.2674 0.2413 0.2180 0.2077 0.1953 0.1913 0.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.95423414 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402051.63344043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.07914094 PAW double counting = 65644.70172729 -64022.48155379 entropy T*S EENTRO = 0.00961244 eigenvalues EBANDS = -2316.90114331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.35545296 eV energy without entropy = -403.36506541 energy(sigma->0) = -403.35865711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15138 total energy-change (2. order) :-0.1231451E+01 (-0.2289381E-01) number of electron 674.0000010 magnetization 7.2385735 augmentation part 200.3985725 magnetization 6.3153308 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.218065 electrons x Angstroem Tr[quadrupol] -14453.799910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001391 eV added-field ion interaction -18.197877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73704E+00 rms(broyden)= 0.73703E+00 rms(prec ) = 0.78604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0640 10.3921 2.5924 2.5924 2.1165 1.4852 1.4852 1.0133 1.0133 0.7735 0.7735 0.6472 0.6472 0.6843 0.4608 0.4608 0.4237 0.4237 0.3567 0.3567 0.1352 0.2829 0.2829 0.2569 0.2407 0.2180 0.1952 0.1917 0.1780 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.45295704 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402045.76621012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.13183376 PAW double counting = 65601.91272874 -63979.86030573 entropy T*S EENTRO = 0.00972423 eigenvalues EBANDS = -2315.38360179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.58690411 eV energy without entropy = -404.59662835 energy(sigma->0) = -404.59014552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15438 total energy-change (2. order) :-0.1001132E+01 (-0.2445213E-01) number of electron 674.0000010 magnetization 8.4887408 augmentation part 200.4271186 magnetization 8.1197633 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.324238 electrons x Angstroem Tr[quadrupol] -14454.450244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003076 eV added-field ion interaction -28.992963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69023E+00 rms(broyden)= 0.69022E+00 rms(prec ) = 0.73188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1172 11.9653 2.7021 2.7021 2.1108 1.5917 1.5917 1.1310 1.1310 0.7740 0.7740 0.6467 0.6467 0.6423 0.5464 0.5464 0.4254 0.4254 0.1352 0.3472 0.3183 0.3183 0.3137 0.2846 0.2436 0.2436 0.2179 0.1952 0.1918 0.1776 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.65618645 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402049.73179871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.19615973 PAW double counting = 65551.15740188 -63929.39980320 entropy T*S EENTRO = 0.00241991 eigenvalues EBANDS = -2300.38457202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.58803619 eV energy without entropy = -405.59045610 energy(sigma->0) = -405.58884282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15446 total energy-change (2. order) :-0.3923216E+00 (-0.2342069E-01) number of electron 674.0000010 magnetization 6.8968664 augmentation part 200.3801587 magnetization 6.2823558 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.405010 electrons x Angstroem Tr[quadrupol] -14454.709700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004799 eV added-field ion interaction -37.423874 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58195E+00 rms(broyden)= 0.58194E+00 rms(prec ) = 0.62508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1745 14.0158 2.7787 2.7787 2.0883 1.6883 1.6883 1.1850 1.1850 0.7757 0.7757 0.6471 0.6471 0.6527 0.6527 0.4294 0.4294 0.4387 0.3806 0.3806 0.3821 0.1352 0.3090 0.2596 0.2573 0.2573 0.2354 0.2180 0.1952 0.1917 0.1774 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.22355295 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402061.61127207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.38731292 PAW double counting = 65531.75214882 -63910.52035205 entropy T*S EENTRO = 0.00283732 eigenvalues EBANDS = -2279.13055542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.98035777 eV energy without entropy = -405.98319510 energy(sigma->0) = -405.98130355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14899 total energy-change (2. order) :-0.2644849E+00 (-0.1331909E-01) number of electron 674.0000010 magnetization 3.8209357 augmentation part 200.3208544 magnetization 3.3739027 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.503764 electrons x Angstroem Tr[quadrupol] -14455.213496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007424 eV added-field ion interaction -46.548960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49113E+00 rms(broyden)= 0.49110E+00 rms(prec ) = 0.52072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2370 16.7051 2.6764 2.6764 2.1154 1.7581 1.7581 1.2199 1.2199 0.7927 0.7927 0.6484 0.6484 0.6852 0.6852 0.4635 0.4635 0.4199 0.4199 0.4081 0.3446 0.3446 0.1352 0.2818 0.2818 0.2499 0.2420 0.2180 0.1952 0.1921 0.1882 0.1773 0.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.09584107 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402062.80523064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.68398798 PAW double counting = 65492.20411881 -63871.59054820 entropy T*S EENTRO = 0.00250327 eigenvalues EBANDS = -2267.75148477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.24484272 eV energy without entropy = -406.24734599 energy(sigma->0) = -406.24567714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14030 total energy-change (2. order) :-0.1904822E+00 (-0.1018018E-01) number of electron 674.0000010 magnetization 2.1144876 augmentation part 200.3512029 magnetization 2.2189655 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.580794 electrons x Angstroem Tr[quadrupol] -14455.722961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009868 eV added-field ion interaction -51.933862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43693E+00 rms(broyden)= 0.43692E+00 rms(prec ) = 0.45613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3058 19.4885 2.4963 2.4963 2.3169 1.7718 1.7718 1.2990 1.2990 0.9262 0.9262 0.6481 0.6481 0.6503 0.6503 0.6129 0.4690 0.4690 0.4187 0.4187 0.3571 0.3571 0.1352 0.2936 0.2936 0.2648 0.2428 0.2428 0.2179 0.1952 0.1918 0.1776 0.1750 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.70849548 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402054.92567579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.14016479 PAW double counting = 65443.31605212 -63823.12398501 entropy T*S EENTRO = -0.00054390 eigenvalues EBANDS = -2269.46580240 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.43532494 eV energy without entropy = -406.43478104 energy(sigma->0) = -406.43514364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12344 total energy-change (2. order) :-0.2925543E+00 (-0.3844952E-02) number of electron 674.0000010 magnetization 1.9845079 augmentation part 200.3829038 magnetization 2.4667244 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.582666 electrons x Angstroem Tr[quadrupol] -14455.747822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009932 eV added-field ion interaction -50.362798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41095E+00 rms(broyden)= 0.41095E+00 rms(prec ) = 0.42673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3091 20.2413 2.4062 2.4062 2.4622 1.7880 1.7880 1.3766 1.3766 0.9603 0.9603 0.6479 0.6479 0.6566 0.6566 0.6765 0.4758 0.4758 0.4207 0.4207 0.3648 0.3648 0.1352 0.3374 0.3174 0.2623 0.2623 0.2569 0.2403 0.2180 0.1952 0.1917 0.1777 0.1750 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.27949560 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402041.71692870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.61026919 PAW double counting = 65411.57712250 -63791.49508323 entropy T*S EENTRO = 0.00063895 eigenvalues EBANDS = -2283.89936332 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.72787925 eV energy without entropy = -406.72851821 energy(sigma->0) = -406.72809224 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11138 total energy-change (2. order) :-0.4151454E+00 (-0.1585775E-02) number of electron 674.0000010 magnetization 1.4053209 augmentation part 200.1720923 magnetization 1.3956862 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.570440 electrons x Angstroem Tr[quadrupol] -14455.579063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009520 eV added-field ion interaction -47.604049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50012E+00 rms(broyden)= 0.49989E+00 rms(prec ) = 0.50195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3038 21.1956 2.3332 2.3332 2.3009 1.9146 1.9146 1.3135 1.3135 0.9603 0.9603 0.6476 0.6476 0.6949 0.6949 0.6236 0.4988 0.4489 0.4489 0.4293 0.4293 0.3959 0.3324 0.1352 0.2978 0.2803 0.2803 0.2428 0.2428 0.2180 0.1952 0.1918 0.1993 0.1770 0.1731 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.03865680 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402032.65361754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.04950801 PAW double counting = 65394.42250678 -63774.41792598 entropy T*S EENTRO = 0.00208845 eigenvalues EBANDS = -2295.50021090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.14302462 eV energy without entropy = -407.14511307 energy(sigma->0) = -407.14372077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10724 total energy-change (2. order) :-0.2932001E+00 (-0.8055614E-03) number of electron 674.0000010 magnetization 1.1023454 augmentation part 200.3656686 magnetization 1.6099666 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.538230 electrons x Angstroem Tr[quadrupol] -14455.478888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008475 eV added-field ion interaction -43.310193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36717E+00 rms(broyden)= 0.36703E+00 rms(prec ) = 0.38050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3060 21.5813 2.2806 2.2806 2.2251 2.1744 2.1744 1.2561 1.2561 0.9617 0.9617 0.8543 0.8543 0.6475 0.6475 0.5696 0.5696 0.5127 0.5127 0.4232 0.4232 0.4047 0.3438 0.3438 0.1352 0.2861 0.2861 0.2579 0.2385 0.2385 0.2178 0.1916 0.1952 0.1956 0.1776 0.1744 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.33355700 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402023.10698401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.78822587 PAW double counting = 65400.70950880 -63780.65180418 entropy T*S EENTRO = -0.00021550 eigenvalues EBANDS = -2309.42448245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.43622471 eV energy without entropy = -407.43600922 energy(sigma->0) = -407.43615288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12494 total energy-change (2. order) :-0.4643138E+00 (-0.4233571E-02) number of electron 674.0000010 magnetization 1.3375489 augmentation part 200.1358320 magnetization 1.2987770 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.502507 electrons x Angstroem Tr[quadrupol] -14454.966589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007387 eV added-field ion interaction -38.936381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50329E+00 rms(broyden)= 0.50293E+00 rms(prec ) = 0.50845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3064 21.8954 2.2903 2.2903 2.3395 2.3395 2.1002 1.2865 1.2865 1.0133 1.0133 0.8913 0.8913 0.6480 0.6480 0.6490 0.6490 0.5895 0.4636 0.4636 0.4209 0.4209 0.3603 0.3603 0.1352 0.3000 0.3000 0.2806 0.2476 0.2476 0.2404 0.2180 0.1952 0.1917 0.1776 0.1752 0.1653 0.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.70845715 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -402003.19168380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.18900407 PAW double counting = 65382.68971706 -63762.84064600 entropy T*S EENTRO = 0.00171700 eigenvalues EBANDS = -2333.37307372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.90053848 eV energy without entropy = -407.90225548 energy(sigma->0) = -407.90111081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12315 total energy-change (2. order) :-0.4112734E+00 (-0.4930325E-02) number of electron 674.0000010 magnetization 1.6645276 augmentation part 200.1218028 magnetization 1.5385768 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.473113 electrons x Angstroem Tr[quadrupol] -14454.424852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006548 eV added-field ion interaction -35.247224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43049E+00 rms(broyden)= 0.43042E+00 rms(prec ) = 0.43958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2969 22.0398 2.2842 2.2842 2.3966 2.3966 2.2013 1.3369 1.3369 1.0737 1.0737 0.8674 0.8674 0.6481 0.6481 0.6768 0.6768 0.6417 0.4430 0.4430 0.4165 0.4165 0.3808 0.3808 0.3249 0.3249 0.1352 0.2703 0.2703 0.2591 0.2360 0.2360 0.2179 0.1952 0.1917 0.1773 0.1773 0.1717 0.1634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.39845331 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401988.78132363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.78699379 PAW double counting = 65385.65483722 -63765.90545293 entropy T*S EENTRO = 0.00250857 eigenvalues EBANDS = -2351.38379794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.31181185 eV energy without entropy = -408.31432042 energy(sigma->0) = -408.31264804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11988 total energy-change (2. order) :-0.1492236E+00 (-0.3291802E-02) number of electron 674.0000010 magnetization 1.6119107 augmentation part 200.1129679 magnetization 1.4114014 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.446983 electrons x Angstroem Tr[quadrupol] -14453.871986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005845 eV added-field ion interaction -33.300503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35753E+00 rms(broyden)= 0.35751E+00 rms(prec ) = 0.37099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2926 22.2231 2.4680 2.4680 2.4008 2.2678 2.2678 1.3422 1.3422 1.1408 1.1408 0.8822 0.8822 0.6479 0.6479 0.6841 0.6841 0.6538 0.5276 0.4522 0.4522 0.4195 0.4195 0.3759 0.3759 0.1352 0.3159 0.2829 0.2829 0.2569 0.2388 0.2388 0.2176 0.2140 0.1952 0.1917 0.1776 0.1751 0.1655 0.1579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.34587745 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401977.21659461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.64646838 PAW double counting = 65386.45182059 -63766.73053367 entropy T*S EENTRO = 0.00173462 eigenvalues EBANDS = -2364.87577792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.46103540 eV energy without entropy = -408.46277002 energy(sigma->0) = -408.46161361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11377 total energy-change (2. order) :-0.4426543E-01 (-0.1256841E-02) number of electron 674.0000010 magnetization 0.9502429 augmentation part 200.1118201 magnetization 0.7453689 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.423080 electrons x Angstroem Tr[quadrupol] -14453.479151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005237 eV added-field ion interaction -30.257391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31167E+00 rms(broyden)= 0.31166E+00 rms(prec ) = 0.32701E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3156 22.8124 2.6861 2.6861 2.6064 2.2961 2.2961 1.2805 1.2805 1.2809 1.2809 0.9549 0.9549 0.6478 0.6478 0.7248 0.7248 0.6758 0.6758 0.4793 0.4793 0.4206 0.4206 0.3885 0.3660 0.3660 0.1352 0.2895 0.2895 0.2864 0.2530 0.2407 0.2407 0.2179 0.1952 0.1917 0.1776 0.1754 0.1666 0.1666 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.38959802 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401965.81958571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.57743684 PAW double counting = 65383.96198174 -63764.23396060 entropy T*S EENTRO = 0.00213510 eigenvalues EBANDS = -2379.29887599 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.50530083 eV energy without entropy = -408.50743594 energy(sigma->0) = -408.50601253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11718 total energy-change (2. order) :-0.4068267E-01 (-0.1125932E-02) number of electron 674.0000010 magnetization 0.8242009 augmentation part 200.1303317 magnetization 0.7199606 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.378781 electrons x Angstroem Tr[quadrupol] -14452.864168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004197 eV added-field ion interaction -25.959107 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26857E+00 rms(broyden)= 0.26857E+00 rms(prec ) = 0.28390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3221 22.9929 3.1405 3.1405 2.3248 2.3248 2.3221 1.3730 1.3730 1.1963 1.1963 0.9922 0.9922 0.8457 0.8457 0.6479 0.6479 0.6428 0.6428 0.5489 0.4639 0.4639 0.4186 0.4186 0.3710 0.3710 0.3326 0.1352 0.2858 0.2858 0.2850 0.2523 0.2399 0.2399 0.2179 0.1952 0.1917 0.1776 0.1763 0.1720 0.1649 0.1584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.68892109 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401946.06920372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.47864824 PAW double counting = 65384.38555513 -63764.61087631 entropy T*S EENTRO = 0.00189619 eigenvalues EBANDS = -2403.33689388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.54598351 eV energy without entropy = -408.54787969 energy(sigma->0) = -408.54661557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12204 total energy-change (2. order) :-0.3872423E-01 (-0.2021883E-02) number of electron 674.0000010 magnetization 1.3344797 augmentation part 200.1526072 magnetization 1.2465606 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.316871 electrons x Angstroem Tr[quadrupol] -14452.079259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002937 eV added-field ion interaction -18.879991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20335E+00 rms(broyden)= 0.20335E+00 rms(prec ) = 0.21968E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3067 22.6207 3.4409 3.4409 2.3120 2.3120 2.1304 1.4688 1.4688 1.1646 1.1646 0.9962 0.9962 0.8303 0.8303 0.6479 0.6479 0.6827 0.6470 0.6470 0.4555 0.4555 0.4596 0.4182 0.4182 0.3703 0.3703 0.1352 0.3076 0.2884 0.2884 0.2811 0.2514 0.2404 0.2404 0.2179 0.1952 0.1917 0.1776 0.1758 0.1700 0.1649 0.1596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.76929707 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401923.49662054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.39838029 PAW double counting = 65403.63435681 -63783.83916768 entropy T*S EENTRO = 0.00214843 eigenvalues EBANDS = -2432.96907188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.58470774 eV energy without entropy = -408.58685617 energy(sigma->0) = -408.58542388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11635 total energy-change (2. order) :-0.3941263E-01 (-0.1177922E-02) number of electron 674.0000010 magnetization 1.3934435 augmentation part 200.1573349 magnetization 1.2123242 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.270955 electrons x Angstroem Tr[quadrupol] -14451.390520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002148 eV added-field ion interaction -15.335746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16626E+00 rms(broyden)= 0.16626E+00 rms(prec ) = 0.18348E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3064 22.4641 3.7261 3.7261 2.3150 2.3150 2.0722 1.5069 1.5069 1.2487 1.2487 1.0196 1.0196 0.8565 0.8565 0.6479 0.6479 0.7151 0.7151 0.6232 0.6232 0.4633 0.4633 0.4189 0.4189 0.3719 0.3719 0.3430 0.1352 0.3014 0.2886 0.2886 0.2700 0.2519 0.2399 0.2399 0.2179 0.1952 0.1917 0.1776 0.1759 0.1707 0.1649 0.1591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.31433165 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401909.57814999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34640432 PAW double counting = 65424.60456780 -63804.80479695 entropy T*S EENTRO = 0.00221536 eigenvalues EBANDS = -2450.42466232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.62412037 eV energy without entropy = -408.62633573 energy(sigma->0) = -408.62485883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11878 total energy-change (2. order) :-0.7264916E-01 (-0.8671500E-03) number of electron 674.0000010 magnetization 0.9710038 augmentation part 200.1758430 magnetization 0.7760215 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.219958 electrons x Angstroem Tr[quadrupol] -14450.678688 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001415 eV added-field ion interaction -11.136808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13474E+00 rms(broyden)= 0.13474E+00 rms(prec ) = 0.14975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3055 22.5773 3.8600 3.8600 2.3284 2.3284 2.0285 1.5602 1.5602 1.3597 1.3597 1.0498 1.0498 0.8787 0.8787 0.6480 0.6480 0.7269 0.7269 0.6375 0.6375 0.4629 0.4629 0.4670 0.4186 0.4186 0.3664 0.3664 0.3306 0.1352 0.2957 0.2846 0.2846 0.2572 0.2512 0.2404 0.2404 0.2179 0.1952 0.1917 0.1776 0.1759 0.1705 0.1649 0.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.51400250 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401892.09596250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25382551 PAW double counting = 65443.13899516 -63823.30230692 entropy T*S EENTRO = 0.00217297 eigenvalues EBANDS = -2472.12346601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.69676953 eV energy without entropy = -408.69894250 energy(sigma->0) = -408.69749385 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12216 total energy-change (2. order) :-0.6422157E-01 (-0.9011222E-03) number of electron 674.0000010 magnetization 0.5297900 augmentation part 200.2090177 magnetization 0.4094354 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.167154 electrons x Angstroem Tr[quadrupol] -14450.022643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000817 eV added-field ion interaction -6.967104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93878E-01 rms(broyden)= 0.93862E-01 rms(prec ) = 0.10472E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3245 22.4911 3.8740 2.3532 2.3532 2.7169 1.8362 1.8362 1.6651 1.0126 1.0126 0.9767 0.9767 0.7994 0.7994 0.6303 0.5638 0.5638 0.4863 0.4863 0.4963 0.1116 0.4275 0.3526 0.3526 0.3697 0.3060 0.3060 0.3100 0.1633 0.1650 0.1722 0.1761 0.1824 0.1903 0.1967 0.2797 0.2493 0.2493 0.2436 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.68430357 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401872.50510922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15468997 PAW double counting = 65456.56648251 -63836.70683257 entropy T*S EENTRO = 0.00184565 eigenvalues EBANDS = -2495.87234077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.76099110 eV energy without entropy = -408.76283675 energy(sigma->0) = -408.76160632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14569 total energy-change (2. order) :-0.1328294E+00 (-0.3094098E-02) number of electron 674.0000010 magnetization 0.6401928 augmentation part 200.5379861 magnetization 0.7650295 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.006123 electrons x Angstroem Tr[quadrupol] -14447.828639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.218688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33135E+00 rms(broyden)= 0.33075E+00 rms(prec ) = 0.36647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 22.4034 4.6939 2.3579 2.3579 2.5711 1.9775 1.9775 1.4045 1.0183 1.0183 0.9669 0.9669 0.7609 0.7609 0.7777 0.5008 0.5008 0.5594 0.5594 0.4919 0.4439 0.1075 0.3574 0.3574 0.3745 0.2806 0.2806 0.3079 0.1648 0.1648 0.1744 0.1763 0.1903 0.1988 0.2157 0.2157 0.2841 0.2751 0.2550 0.2479 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.43353677 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401817.60949703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94295585 PAW double counting = 65490.16071643 -63870.42004211 entropy T*S EENTRO = -0.00111464 eigenvalues EBANDS = -2557.31634549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.89382046 eV energy without entropy = -408.89270582 energy(sigma->0) = -408.89344891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11912 total energy-change (2. order) : 0.4586984E-01 (-0.6167943E-03) number of electron 674.0000010 magnetization 0.5655932 augmentation part 200.4416942 magnetization 0.3485759 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.001993 electrons x Angstroem Tr[quadrupol] -14447.268603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.154411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20321E+00 rms(broyden)= 0.20307E+00 rms(prec ) = 0.22166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 22.5228 5.7179 2.6583 2.3452 2.3452 1.8790 1.8790 1.1516 1.1516 1.0271 1.0271 0.9663 0.9663 0.7073 0.7073 0.4309 0.4309 0.5853 0.5853 0.4323 0.4323 0.4941 0.4384 0.1068 0.3593 0.3593 0.3524 0.3111 0.2909 0.2909 0.1646 0.1649 0.1745 0.1763 0.1962 0.1962 0.1903 0.2777 0.2440 0.2440 0.2526 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.80663585 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401807.54202604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92611455 PAW double counting = 65487.41551735 -63867.65890586 entropy T*S EENTRO = 0.00110941 eigenvalues EBANDS = -2567.71236564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.84795062 eV energy without entropy = -408.84906002 energy(sigma->0) = -408.84832042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11752 total energy-change (2. order) :-0.2459735E-01 (-0.5703111E-03) number of electron 674.0000010 magnetization 0.5603444 augmentation part 200.5815340 magnetization -0.1151141 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.012418 electrons x Angstroem Tr[quadrupol] -14446.796508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 1.184500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41276E+00 rms(broyden)= 0.41248E+00 rms(prec ) = 0.44280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2930 22.4341 5.5912 2.3678 2.3678 2.6251 1.9353 1.9353 1.1864 1.1864 1.0265 1.0265 0.9609 0.9609 0.7298 0.7298 0.0982 0.5765 0.5765 0.5153 0.5153 0.4948 0.3391 0.3391 0.4020 0.3839 0.3839 0.1135 0.3215 0.3215 0.3094 0.3094 0.1647 0.1647 0.1747 0.1763 0.1903 0.1973 0.2006 0.2779 0.2539 0.2428 0.2428 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.83672050 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401796.46747172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90836720 PAW double counting = 65488.99000063 -63869.21581001 entropy T*S EENTRO = 0.00040529 eigenvalues EBANDS = -2579.84072961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.87254797 eV energy without entropy = -408.87295325 energy(sigma->0) = -408.87268306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10543 total energy-change (2. order) : 0.3720384E-01 (-0.8573003E-04) number of electron 674.0000010 magnetization 0.4959669 augmentation part 200.5706389 magnetization -0.1329640 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.008780 electrons x Angstroem Tr[quadrupol] -14446.787103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.916111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39464E+00 rms(broyden)= 0.39464E+00 rms(prec ) = 0.42388E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 22.3309 5.7754 2.3799 2.3799 2.6263 1.9481 1.9481 1.3669 1.0238 1.0238 1.0827 0.9531 0.9531 0.2835 0.7484 0.7484 0.5604 0.5604 0.5772 0.5772 0.4976 0.3708 0.3708 0.4197 0.3735 0.3735 0.1145 0.2989 0.2989 0.3223 0.3113 0.1589 0.1649 0.1711 0.1711 0.1774 0.1905 0.1987 0.2287 0.2778 0.2448 0.2448 0.2548 0.2498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.56833464 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401796.36126126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93641151 PAW double counting = 65488.33704452 -63868.56616960 entropy T*S EENTRO = 0.00001264 eigenvalues EBANDS = -2579.66568634 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.83534413 eV energy without entropy = -408.83535676 energy(sigma->0) = -408.83534834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10920 total energy-change (2. order) :-0.1620817E-01 (-0.7626145E-04) number of electron 674.0000010 magnetization -0.1875845 augmentation part 200.5971569 magnetization -0.7557792 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.017689 electrons x Angstroem Tr[quadrupol] -14446.693427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 1.951122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40790E+00 rms(broyden)= 0.40789E+00 rms(prec ) = 0.44183E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1405 17.8188 3.8154 2.3192 1.9498 1.9498 1.5244 1.5244 1.1755 1.1755 0.4660 0.7979 0.7979 0.8651 0.8651 0.6883 0.6883 0.5935 0.5935 0.5001 0.5001 0.4145 0.4145 0.1097 0.3784 0.2779 0.2779 0.1510 0.1647 0.1647 0.1913 0.1766 0.1808 0.3088 0.2772 0.2772 0.2785 0.2280 0.2528 0.2408 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.60333837 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401792.18101184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90620131 PAW double counting = 65485.39631673 -63865.63320498 entropy T*S EENTRO = 0.00053726 eigenvalues EBANDS = -2584.85969892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.85155230 eV energy without entropy = -408.85208956 energy(sigma->0) = -408.85173138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13835 total energy-change (2. order) :-0.2806218E-01 (-0.8233667E-03) number of electron 674.0000010 magnetization -0.0318771 augmentation part 200.7325991 magnetization 0.3670196 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.045994 electrons x Angstroem Tr[quadrupol] -14446.814145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction 3.152129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51736E+00 rms(broyden)= 0.51690E+00 rms(prec ) = 0.57855E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1254 17.9662 3.3811 1.9973 1.8075 1.8075 1.7479 1.7479 1.2101 1.2101 0.4802 1.1458 0.9596 0.9596 0.7383 0.7383 0.7341 0.5855 0.5855 0.5136 0.5136 0.3417 0.3417 0.4048 0.4048 0.3674 0.1308 0.1308 0.3093 0.2839 0.2839 0.1988 0.1895 0.1647 0.1651 0.1715 0.1781 0.2784 0.2290 0.2525 0.2400 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.80429299 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401789.58961876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87213018 PAW double counting = 65477.73191824 -63857.99973822 entropy T*S EENTRO = -0.00099851 eigenvalues EBANDS = -2588.61357016 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.87961447 eV energy without entropy = -408.87861596 energy(sigma->0) = -408.87928164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12394 total energy-change (2. order) : 0.3554343E-01 (-0.3643154E-03) number of electron 674.0000010 magnetization 0.3212055 augmentation part 200.4539347 magnetization 0.6438877 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.013185 electrons x Angstroem Tr[quadrupol] -14446.962046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 1.257634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20589E+00 rms(broyden)= 0.20533E+00 rms(prec ) = 0.22403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1445 17.6075 5.2474 2.0974 2.0974 1.8033 1.8033 1.5476 1.5476 0.4713 1.0480 1.0480 0.8271 0.8271 0.7512 0.7512 0.6966 0.5912 0.5912 0.5042 0.5042 0.3783 0.3783 0.4114 0.3808 0.3808 0.1315 0.1315 0.3021 0.3021 0.2980 0.2980 0.1650 0.1650 0.1735 0.1783 0.1899 0.2073 0.2257 0.2732 0.2523 0.2399 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.90985472 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401795.97555674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.85450643 PAW double counting = 65473.64273982 -63853.90758736 entropy T*S EENTRO = 0.00005516 eigenvalues EBANDS = -2580.28405284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.84407105 eV energy without entropy = -408.84412620 energy(sigma->0) = -408.84408943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13527 total energy-change (2. order) :-0.1457057E+00 (-0.4345081E-03) number of electron 674.0000010 magnetization 0.1686904 augmentation part 200.5012158 magnetization 0.3318972 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.035568 electrons x Angstroem Tr[quadrupol] -14446.398438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 3.711077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25476E+00 rms(broyden)= 0.25475E+00 rms(prec ) = 0.28024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1478 17.7652 5.3595 2.4490 1.8975 1.8975 1.8004 1.8004 1.1421 1.1421 1.1283 1.1283 0.4745 0.6538 0.6538 0.7291 0.7291 0.6077 0.6077 0.5863 0.5863 0.4490 0.4490 0.4226 0.4226 0.1310 0.1310 0.3803 0.3252 0.3252 0.1716 0.1646 0.1651 0.1779 0.1892 0.2031 0.3069 0.2774 0.2774 0.2806 0.2279 0.2542 0.2400 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.36326548 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401785.50396232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72078531 PAW double counting = 65481.72742577 -63861.97792273 entropy T*S EENTRO = 0.00019631 eigenvalues EBANDS = -2593.23553432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.98977674 eV energy without entropy = -408.98997305 energy(sigma->0) = -408.98984218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11843 total energy-change (2. order) :-0.2183413E-01 (-0.1794704E-03) number of electron 674.0000010 magnetization 0.0811721 augmentation part 200.4114250 magnetization 0.2723200 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.022951 electrons x Angstroem Tr[quadrupol] -14446.419140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 2.531623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14523E+00 rms(broyden)= 0.14512E+00 rms(prec ) = 0.15787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1608 17.7141 6.0095 2.5794 1.8933 1.8933 1.7879 1.7879 1.2714 1.2714 1.1475 0.4562 0.8898 0.8898 0.8448 0.8448 0.7269 0.7269 0.6029 0.6029 0.5695 0.3902 0.3902 0.4516 0.4384 0.1325 0.1325 0.3905 0.3905 0.3725 0.1716 0.1646 0.1651 0.1783 0.1887 0.2042 0.3090 0.2824 0.2824 0.2870 0.2275 0.2746 0.2536 0.2447 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.18383258 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401786.75554230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67589911 PAW double counting = 65473.52767688 -63853.77673707 entropy T*S EENTRO = 0.00107921 eigenvalues EBANDS = -2590.78378905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.01161087 eV energy without entropy = -409.01269008 energy(sigma->0) = -409.01197061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12191 total energy-change (2. order) :-0.6124103E-01 (-0.1550430E-03) number of electron 674.0000010 magnetization 0.3375999 augmentation part 200.3674115 magnetization 0.4941575 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.012106 electrons x Angstroem Tr[quadrupol] -14446.390999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 1.371438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85743E-01 rms(broyden)= 0.85661E-01 rms(prec ) = 0.92698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0008 7.9427 7.9427 1.8370 1.8370 2.0007 2.0007 1.4249 1.3024 1.3024 1.0993 1.0993 0.2183 0.6860 0.6860 0.6847 0.5899 0.5899 0.5470 0.5470 0.5602 0.4519 0.4519 0.0871 0.0871 0.3671 0.3671 0.3328 0.1649 0.1653 0.1760 0.1793 0.1909 0.2983 0.2983 0.2790 0.2510 0.2510 0.2542 0.2367 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.02365939 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401787.86767844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61404088 PAW double counting = 65468.01887119 -63848.26178944 entropy T*S EENTRO = 0.00164793 eigenvalues EBANDS = -2588.51757317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.07285190 eV energy without entropy = -409.07449983 energy(sigma->0) = -409.07340121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12721 total energy-change (2. order) :-0.4670790E-01 (-0.2901100E-03) number of electron 674.0000010 magnetization 0.2746656 augmentation part 200.3054579 magnetization 0.2435599 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.001545 electrons x Angstroem Tr[quadrupol] -14446.298850 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.174996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22427E-01 rms(broyden)= 0.21671E-01 rms(prec ) = 0.24770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0222 8.5504 8.5504 1.8650 1.8650 1.9881 1.9881 1.4205 1.2931 1.2931 0.9923 0.9923 0.9000 0.2171 0.7174 0.7174 0.6194 0.6194 0.6457 0.6457 0.5650 0.4541 0.4541 0.0871 0.0871 0.4118 0.3838 0.1647 0.1653 0.1757 0.1793 0.1909 0.3227 0.2962 0.2962 0.2550 0.2550 0.2837 0.2368 0.2542 0.2430 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.47722914 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401790.03072198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58286638 PAW double counting = 65467.66553970 -63847.90002130 entropy T*S EENTRO = 0.00174508 eigenvalues EBANDS = -2584.83216659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.11955980 eV energy without entropy = -409.12130488 energy(sigma->0) = -409.12014150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11755 total energy-change (2. order) :-0.5488481E-01 (-0.9841632E-04) number of electron 674.0000010 magnetization 0.0554918 augmentation part 200.3182237 magnetization 0.0386671 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.009287 electrons x Angstroem Tr[quadrupol] -14446.160699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.691904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26486E-01 rms(broyden)= 0.26477E-01 rms(prec ) = 0.28593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0502 9.0236 9.0236 2.1800 2.1800 1.8208 1.8208 1.3439 1.3439 1.3676 1.1549 1.1549 1.1008 0.2171 0.7730 0.6368 0.6368 0.6457 0.6457 0.5814 0.5814 0.5653 0.0874 0.0874 0.4109 0.3847 0.3847 0.3524 0.3524 0.1649 0.1655 0.1758 0.1794 0.1913 0.3084 0.2232 0.2963 0.2782 0.2782 0.2377 0.2531 0.2531 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.34412664 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401786.63339029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52901098 PAW double counting = 65466.31152651 -63846.54501452 entropy T*S EENTRO = 0.00235739 eigenvalues EBANDS = -2589.09903109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.17444461 eV energy without entropy = -409.17680200 energy(sigma->0) = -409.17523041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11791 total energy-change (2. order) :-0.4491225E-01 (-0.8539031E-04) number of electron 674.0000010 magnetization -0.0577054 augmentation part 200.3294800 magnetization -0.0048791 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.001765 electrons x Angstroem Tr[quadrupol] -14446.115545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.099920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37313E-01 rms(broyden)= 0.37297E-01 rms(prec ) = 0.40689E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0878 9.9272 9.9272 2.1790 2.1790 1.8295 1.8295 1.7907 1.3829 1.2474 1.2474 0.9647 0.9647 0.2189 0.9077 0.6033 0.6033 0.6946 0.6946 0.6974 0.5908 0.5908 0.0849 0.0849 0.4452 0.4452 0.4001 0.4001 0.3416 0.1648 0.1655 0.1756 0.1793 0.1914 0.2016 0.3038 0.3038 0.2885 0.2765 0.2600 0.2600 0.2356 0.2444 0.2539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.75214538 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401785.05664573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.48366259 PAW double counting = 65462.40989422 -63842.64513870 entropy T*S EENTRO = 0.00250310 eigenvalues EBANDS = -2590.08174750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.21935687 eV energy without entropy = -409.22185997 energy(sigma->0) = -409.22019123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11327 total energy-change (2. order) :-0.1745444E-01 (-0.4671697E-04) number of electron 674.0000010 magnetization -0.0478777 augmentation part 200.3374902 magnetization 0.0519103 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.002209 electrons x Angstroem Tr[quadrupol] -14446.056773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.105236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47101E-01 rms(broyden)= 0.47088E-01 rms(prec ) = 0.51281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0965 10.2529 10.2529 2.1948 2.1948 1.8219 1.8219 1.9739 1.2764 1.2764 1.3808 1.0713 0.9537 0.9537 0.2190 0.8164 0.6169 0.6169 0.6539 0.6539 0.6128 0.5056 0.5056 0.0850 0.0850 0.4101 0.4101 0.4318 0.3818 0.3394 0.1649 0.1655 0.1760 0.1792 0.1919 0.1919 0.3077 0.2987 0.2859 0.2776 0.2344 0.2511 0.2511 0.2543 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54698947 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401783.23767716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46038621 PAW double counting = 65461.79393933 -63842.03653233 entropy T*S EENTRO = 0.00245497 eigenvalues EBANDS = -2591.68234155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.23681131 eV energy without entropy = -409.23926628 energy(sigma->0) = -409.23762963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8964 total energy-change (2. order) :-0.1922328E-02 (-0.8512970E-05) number of electron 674.0000010 magnetization -0.0454017 augmentation part 200.3313340 magnetization 0.0444787 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.001260 electrons x Angstroem Tr[quadrupol] -14446.040011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.101362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38790E-01 rms(broyden)= 0.38789E-01 rms(prec ) = 0.42226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9688 9.1836 5.6806 2.2191 1.4518 1.4518 1.6034 1.5509 1.5509 1.1162 1.1162 1.0207 1.0207 0.2209 0.6067 0.6067 0.7136 0.7136 0.6898 0.0488 0.5220 0.5220 0.4438 0.4438 0.4647 0.1083 0.3788 0.1645 0.1657 0.1771 0.1817 0.1899 0.3139 0.3062 0.2496 0.2496 0.2876 0.2734 0.2618 0.2377 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.55086336 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401783.70018061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.45920241 PAW double counting = 65462.41898120 -63842.66338453 entropy T*S EENTRO = 0.00247501 eigenvalues EBANDS = -2591.22266025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.23873364 eV energy without entropy = -409.24120865 energy(sigma->0) = -409.23955864 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9867 total energy-change (2. order) :-0.1861230E-02 (-0.1270688E-04) number of electron 674.0000010 magnetization -0.0999704 augmentation part 200.3194918 magnetization -0.0190553 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.010783 electrons x Angstroem Tr[quadrupol] -14446.080346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.674637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26614E-01 rms(broyden)= 0.26605E-01 rms(prec ) = 0.29469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9665 9.6258 5.4378 2.2306 1.9593 1.4679 1.4679 1.4176 1.4176 1.1320 1.1320 1.0132 1.0132 0.2213 0.8209 0.6107 0.6107 0.6849 0.6849 0.0392 0.5073 0.5073 0.5123 0.5123 0.4766 0.1029 0.3659 0.3659 0.1646 0.1657 0.1909 0.1817 0.1781 0.3147 0.3062 0.2876 0.2738 0.2623 0.2368 0.2368 0.2380 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.97758546 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401784.93557855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46148584 PAW double counting = 65463.50662298 -63843.75109560 entropy T*S EENTRO = 0.00233003 eigenvalues EBANDS = -2589.41791478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.24059487 eV energy without entropy = -409.24292490 energy(sigma->0) = -409.24137154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8246 total energy-change (2. order) :-0.1246989E-02 (-0.4870465E-05) number of electron 674.0000010 magnetization -0.1013280 augmentation part 200.3197218 magnetization -0.0057902 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.015097 electrons x Angstroem Tr[quadrupol] -14446.110991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.854482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26571E-01 rms(broyden)= 0.26570E-01 rms(prec ) = 0.29290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9696 9.7453 5.4322 2.3676 1.8225 1.8225 1.5185 1.5185 1.1628 1.1628 1.0327 1.0327 1.1055 1.0417 0.2150 0.6034 0.6034 0.7412 0.7412 0.5988 0.0365 0.5275 0.5275 0.4839 0.4839 0.0899 0.3874 0.3874 0.3208 0.1644 0.1656 0.1776 0.1825 0.1903 0.3049 0.2253 0.2253 0.2865 0.2713 0.2713 0.2409 0.2454 0.2569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.79773637 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401785.35917108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46176143 PAW double counting = 65463.37424312 -63843.61945169 entropy T*S EENTRO = 0.00233984 eigenvalues EBANDS = -2588.81526961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.24184185 eV energy without entropy = -409.24418170 energy(sigma->0) = -409.24262180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6903 total energy-change (2. order) : 0.4438660E-03 (-0.1564087E-05) number of electron 674.0000010 magnetization -0.0885423 augmentation part 200.3156923 magnetization -0.0000222 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.018122 electrons x Angstroem Tr[quadrupol] -14446.139325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.971605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21389E-01 rms(broyden)= 0.21386E-01 rms(prec ) = 0.23737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9800 9.8833 5.5848 2.2387 2.0772 2.0772 1.4875 1.4875 1.2706 1.2340 1.1144 1.1144 1.0245 1.0245 0.2148 0.7871 0.7871 0.6155 0.6155 0.6615 0.5141 0.5141 0.4956 0.4956 0.0374 0.4166 0.4166 0.0939 0.3750 0.3219 0.3053 0.1656 0.1648 0.1795 0.1795 0.1894 0.1894 0.2177 0.2889 0.2733 0.2435 0.2435 0.2613 0.2566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.68061064 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401785.94929839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46376559 PAW double counting = 65463.79903716 -63844.04482879 entropy T*S EENTRO = 0.00228342 eigenvalues EBANDS = -2588.10893737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.24139799 eV energy without entropy = -409.24368141 energy(sigma->0) = -409.24215913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6995 total energy-change (2. order) : 0.1433856E-03 (-0.2289020E-05) number of electron 674.0000010 magnetization -0.0915707 augmentation part 200.3093837 magnetization -0.0147324 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.022645 electrons x Angstroem Tr[quadrupol] -14446.192485 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.146553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12558E-01 rms(broyden)= 0.12545E-01 rms(prec ) = 0.14111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9898 10.1313 5.6301 2.3680 1.9757 1.9757 2.0298 1.5334 1.5334 1.0853 1.0853 1.0005 1.0005 0.9138 0.9138 0.2130 0.8754 0.6700 0.6700 0.6622 0.0293 0.5569 0.5569 0.5003 0.5003 0.4338 0.4338 0.1009 0.3757 0.3510 0.1781 0.1781 0.1650 0.1650 0.1793 0.1897 0.3133 0.3023 0.2831 0.2736 0.2608 0.2415 0.2415 0.2517 0.2232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.50565749 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401787.08559562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46587700 PAW double counting = 65463.82563133 -63844.07322843 entropy T*S EENTRO = 0.00213116 eigenvalues EBANDS = -2586.79769729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.24125460 eV energy without entropy = -409.24338576 energy(sigma->0) = -409.24196499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7615 total energy-change (2. order) :-0.3830701E-03 (-0.3453401E-05) number of electron 674.0000010 magnetization -0.0995346 augmentation part 200.3059588 magnetization -0.0281788 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.026993 electrons x Angstroem Tr[quadrupol] -14446.245145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -1.366690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68241E-02 rms(broyden)= 0.68100E-02 rms(prec ) = 0.72835E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9593 8.7866 5.5039 1.5140 1.5140 1.9213 1.9213 1.7173 1.7173 1.0920 1.0920 0.9099 0.9099 0.1999 0.7141 0.6895 0.6895 0.5472 0.5472 0.6236 0.0302 0.4921 0.4921 0.4505 0.4505 0.1105 0.3759 0.1794 0.1794 0.1652 0.1652 0.1800 0.3407 0.3000 0.3085 0.2822 0.2742 0.2534 0.2534 0.2371 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.28551373 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401788.17200557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46778202 PAW double counting = 65463.37240265 -63843.62098304 entropy T*S EENTRO = 0.00201268 eigenvalues EBANDS = -2585.49232990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.24163767 eV energy without entropy = -409.24365035 energy(sigma->0) = -409.24230857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7122 total energy-change (2. order) :-0.6593305E-03 (-0.2215282E-05) number of electron 674.0000010 magnetization -0.0962485 augmentation part 200.3029134 magnetization -0.0255618 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.030947 electrons x Angstroem Tr[quadrupol] -14446.300141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -1.566873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32133E-02 rms(broyden)= 0.31968E-02 rms(prec ) = 0.32945E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9738 9.6474 5.5174 1.9191 1.9191 1.7820 1.7820 1.5367 1.5367 1.0940 1.0940 0.1997 0.9051 0.8900 0.8900 0.6821 0.6821 0.5417 0.5417 0.6400 0.0313 0.5078 0.5078 0.4600 0.4600 0.1148 0.3721 0.3721 0.1769 0.1769 0.1653 0.1653 0.1800 0.3107 0.2976 0.2976 0.2730 0.2730 0.2510 0.2510 0.2365 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.08532419 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401789.22733534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46792387 PAW double counting = 65461.97301844 -63842.22193473 entropy T*S EENTRO = 0.00192261 eigenvalues EBANDS = -2584.23718580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.24229700 eV energy without entropy = -409.24421962 energy(sigma->0) = -409.24293787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6953 total energy-change (2. order) :-0.3889907E-03 (-0.1327027E-05) number of electron 674.0000010 magnetization -0.0898141 augmentation part 200.3043386 magnetization -0.0192231 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.031047 electrons x Angstroem Tr[quadrupol] -14446.289214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -1.664598 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38937E-02 rms(broyden)= 0.38933E-02 rms(prec ) = 0.39813E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9777 9.9305 5.5130 2.0076 1.8993 1.8018 1.8018 1.5267 1.5267 1.2024 1.1020 1.1020 0.8741 0.8741 0.2020 0.7000 0.7000 0.5594 0.5594 0.5811 0.5811 0.0300 0.4673 0.4673 0.4742 0.4742 0.1091 0.3689 0.3645 0.1771 0.1771 0.1652 0.1652 0.1803 0.3084 0.2952 0.2928 0.2736 0.2344 0.2510 0.2510 0.2421 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.98759929 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401789.07306622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46822673 PAW double counting = 65461.65284461 -63841.90024596 entropy T*S EENTRO = 0.00194821 eigenvalues EBANDS = -2584.29596242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.24268599 eV energy without entropy = -409.24463421 energy(sigma->0) = -409.24333540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) :-0.3255890E-03 (-0.8205387E-06) number of electron 674.0000010 magnetization -0.0901161 augmentation part 200.3030905 magnetization -0.0217087 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.033184 electrons x Angstroem Tr[quadrupol] -14446.308154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -1.779147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28442E-02 rms(broyden)= 0.28432E-02 rms(prec ) = 0.28906E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9897 10.0299 5.5820 2.3981 1.8741 1.8741 1.9157 1.5539 1.5539 1.3088 1.0877 1.0877 0.2022 0.8840 0.8840 0.7600 0.7600 0.5412 0.5412 0.6387 0.6387 0.0277 0.5214 0.5214 0.4704 0.4704 0.1089 0.3914 0.3783 0.1745 0.1745 0.1652 0.1652 0.1800 0.3245 0.3097 0.2969 0.2222 0.2804 0.2726 0.2422 0.2422 0.2509 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.87304658 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401789.50650592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46928933 PAW double counting = 65461.36014401 -63841.60654193 entropy T*S EENTRO = 0.00192187 eigenvalues EBANDS = -2583.75033527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.24301158 eV energy without entropy = -409.24493345 energy(sigma->0) = -409.24365221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5968 total energy-change (2. order) :-0.4771640E-03 (-0.1021013E-05) number of electron 674.0000010 magnetization -0.0904346 augmentation part 200.3039822 magnetization -0.0194944 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.033946 electrons x Angstroem Tr[quadrupol] -14446.311005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -1.921334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33130E-02 rms(broyden)= 0.33115E-02 rms(prec ) = 0.33860E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9990 10.1678 5.5745 2.8683 1.8826 1.8826 1.8818 1.5639 1.5639 1.4840 1.0906 1.0906 0.9031 0.9031 0.2008 0.8544 0.7829 0.6533 0.6533 0.5246 0.5246 0.5924 0.0272 0.4994 0.4994 0.4619 0.4619 0.1074 0.3717 0.3548 0.1734 0.1734 0.1803 0.1652 0.1652 0.3128 0.3086 0.2967 0.2148 0.2799 0.2728 0.2428 0.2428 0.2513 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.73085805 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401789.61440648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46914270 PAW double counting = 65460.89131371 -63841.13717743 entropy T*S EENTRO = 0.00195995 eigenvalues EBANDS = -2583.50114901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.24348875 eV energy without entropy = -409.24544870 energy(sigma->0) = -409.24414207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4766 total energy-change (2. order) :-0.1660913E-03 (-0.3796321E-06) number of electron 674.0000010 magnetization -0.0855639 augmentation part 200.3030675 magnetization -0.0150018 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.035375 electrons x Angstroem Tr[quadrupol] -14446.325195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -2.002177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25042E-02 rms(broyden)= 0.25034E-02 rms(prec ) = 0.25108E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9203 9.4547 3.2042 2.7124 1.7862 1.3126 1.3126 1.4906 1.3770 1.2062 1.2062 1.0193 0.2065 0.8613 0.7189 0.7189 0.7389 0.6492 0.6492 0.0214 0.5246 0.4935 0.4403 0.4105 0.4105 0.1210 0.1757 0.1757 0.1656 0.1656 0.3436 0.2887 0.2887 0.2126 0.3162 0.2488 0.2416 0.3051 0.2896 0.2767 0.2700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.65001217 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401789.89983649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46934633 PAW double counting = 65460.69715090 -63840.94311545 entropy T*S EENTRO = 0.00193979 eigenvalues EBANDS = -2583.13512183 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.24365484 eV energy without entropy = -409.24559462 energy(sigma->0) = -409.24430143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4312 total energy-change (2. order) :-0.2983825E-04 (-0.1959009E-06) number of electron 674.0000010 magnetization -0.0845025 augmentation part 200.3027660 magnetization -0.0159152 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.035895 electrons x Angstroem Tr[quadrupol] -14446.329445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction -2.031589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24602E-02 rms(broyden)= 0.24596E-02 rms(prec ) = 0.24707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9229 9.5731 3.2100 2.8182 1.8527 1.3149 1.3149 1.4776 1.4776 1.2219 1.2219 1.0653 0.2082 0.8620 0.7795 0.7795 0.7301 0.6429 0.6429 0.0211 0.5361 0.5361 0.4933 0.4158 0.4158 0.1225 0.3653 0.1655 0.1655 0.1759 0.1759 0.2957 0.2957 0.3346 0.2056 0.3164 0.2487 0.2413 0.2912 0.2902 0.2683 0.2683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.62059836 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401789.97138108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46946424 PAW double counting = 65460.77290325 -63841.01891002 entropy T*S EENTRO = 0.00191979 eigenvalues EBANDS = -2583.03424898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.24368468 eV energy without entropy = -409.24560447 energy(sigma->0) = -409.24432461 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4056 total energy-change (2. order) :-0.7359210E-04 (-0.1345768E-06) number of electron 674.0000010 magnetization -0.0832944 augmentation part 200.3022113 magnetization -0.0155317 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.036590 electrons x Angstroem Tr[quadrupol] -14446.336098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction -2.070963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23714E-02 rms(broyden)= 0.23707E-02 rms(prec ) = 0.24244E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9217 9.6224 3.1874 2.8276 1.8509 1.8509 1.3372 1.3372 1.3977 1.2164 1.0316 1.0316 1.0386 0.2155 0.8904 0.7805 0.7238 0.6510 0.6510 0.0186 0.5669 0.5669 0.4711 0.4158 0.4158 0.4127 0.1335 0.1739 0.1739 0.1653 0.1660 0.3565 0.2940 0.2940 0.2011 0.3293 0.3185 0.2412 0.2488 0.2907 0.2820 0.2702 0.2629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.58122299 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401790.10338067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46959277 PAW double counting = 65460.74722922 -63840.99317854 entropy T*S EENTRO = 0.00190366 eigenvalues EBANDS = -2582.86311746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.24375827 eV energy without entropy = -409.24566193 energy(sigma->0) = -409.24439282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3591 total energy-change (2. order) :-0.3127447E-04 (-0.8663413E-07) number of electron 674.0000010 magnetization -0.0826715 augmentation part 200.3021490 magnetization -0.0156061 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.036796 electrons x Angstroem Tr[quadrupol] -14446.337261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000040 eV added-field ion interaction -2.082586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23674E-02 rms(broyden)= 0.23670E-02 rms(prec ) = 0.24322E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9257 9.6439 3.2833 2.8118 2.0976 1.7941 1.2971 1.2971 1.3940 1.3940 1.1322 1.1322 1.0677 0.2396 0.8574 0.7974 0.7138 0.6535 0.6535 0.6441 0.0222 0.5438 0.4922 0.4626 0.4626 0.4001 0.4001 0.1272 0.1653 0.1653 0.1776 0.1869 0.1869 0.3382 0.2775 0.2775 0.2385 0.2470 0.3192 0.2562 0.2706 0.2872 0.2901 0.3041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.56959943 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401790.11185911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46960696 PAW double counting = 65460.78956495 -63841.03543163 entropy T*S EENTRO = 0.00189618 eigenvalues EBANDS = -2582.84313609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.24378954 eV energy without entropy = -409.24568573 energy(sigma->0) = -409.24442160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.1835864E-04 (-0.9769213E-07) number of electron 674.0000010 magnetization -0.0828303 augmentation part 200.3017815 magnetization -0.0167641 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.037222 electrons x Angstroem Tr[quadrupol] -14446.341202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction -2.106702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24585E-02 rms(broyden)= 0.24579E-02 rms(prec ) = 0.25684E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9272 9.7181 3.3299 2.7795 2.1928 1.7995 1.2753 1.2753 1.4809 1.2836 1.2087 1.2087 1.1355 0.2469 0.8567 0.7981 0.7150 0.7150 0.7120 0.6440 0.0189 0.5723 0.5723 0.4976 0.4976 0.4020 0.4020 0.3882 0.1727 0.1727 0.1677 0.1651 0.1644 0.1893 0.2043 0.3482 0.2341 0.2501 0.2561 0.2625 0.2977 0.2977 0.3057 0.2902 0.2902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.54548290 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401790.18430944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46971799 PAW double counting = 65460.80906958 -63841.05485151 entropy T*S EENTRO = 0.00187898 eigenvalues EBANDS = -2582.74676616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.24380790 eV energy without entropy = -409.24568688 energy(sigma->0) = -409.24443423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3469 total energy-change (2. order) :-0.7640701E-05 (-0.8408682E-07) number of electron 674.0000010 magnetization -0.0828303 augmentation part 200.3017815 magnetization -0.0167641 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.037392 electrons x Angstroem Tr[quadrupol] -14446.342391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction -2.116368 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.53581611 Ewald energy TEWEN = 351931.96533645 -Hartree energ DENC = -401790.18904437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.46969495 PAW double counting = 65460.82717716 -63841.07291621 entropy T*S EENTRO = 0.00187083 eigenvalues EBANDS = -2582.73238377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.24381554 eV energy without entropy = -409.24568637 energy(sigma->0) = -409.24443915 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.8999 2 -73.8972 3 -73.8998 4 -73.8934 5 -73.8956 6 -73.8797 7 -73.8980 8 -73.8927 9 -73.8860 10 -73.8975 11 -73.9005 12 -73.8981 13 -73.8850 14 -73.8945 15 -73.8956 16 -73.8852 17 -74.4010 18 -74.3907 19 -74.3964 20 -74.3786 21 -74.3944 22 -74.3803 23 -74.3947 24 -74.3830 25 -74.3955 26 -74.3942 27 -74.3801 28 -74.3775 29 -74.4112 30 -74.4088 31 -74.3736 32 -74.4078 33 -74.3593 34 -74.3331 35 -74.3990 36 -74.3679 37 -74.3599 38 -74.3676 39 -74.3697 40 -74.3655 41 -74.3634 42 -74.3635 43 -74.3616 44 -74.3676 45 -74.3674 46 -74.3712 47 -74.3674 48 -74.3655 49 -73.9053 50 -73.8413 51 -74.0616 52 -73.8601 53 -73.8147 54 -73.8604 55 -73.8352 56 -73.8748 57 -73.8393 58 -73.8388 59 -73.8534 60 -73.8673 61 -73.8669 62 -73.8533 63 -73.8711 64 -73.8674 65 -39.8725 66 -41.8877 67 -41.2629 68 -42.2039 69 -78.6214 70 -77.3142 71 -75.6841 72 -78.2719 73 -95.1483 E-fermi : -0.2014 XC(G=0): -5.1391 alpha+bet : -5.3869 Fermi energy: -0.2014121803 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.2243 1.00000 2 -23.2690 1.00000 3 -22.4749 1.00000 4 -21.3279 1.00000 5 -12.0846 1.00000 6 -10.1872 1.00000 7 -9.8273 1.00000 8 -9.5221 1.00000 9 -8.9065 1.00000 10 -8.4795 1.00000 11 -8.3928 1.00000 12 -7.9942 1.00000 13 -7.9914 1.00000 14 -7.9911 1.00000 15 -7.9862 1.00000 16 -7.9823 1.00000 17 -7.9788 1.00000 18 -7.3614 1.00000 19 -7.3042 1.00000 20 -7.1257 1.00000 21 -7.0698 1.00000 22 -7.0541 1.00000 23 -7.0515 1.00000 24 -7.0247 1.00000 25 -6.9140 1.00000 26 -6.9118 1.00000 27 -6.9110 1.00000 28 -6.9077 1.00000 29 -6.9063 1.00000 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-.178E+02 -.176E+02 -.229E-03 0.231E-01 -.535E-02 ----------------------------------------------------------------------------------------------- -.603E+02 0.204E+02 0.329E+02 -.853E-13 0.114E-12 0.214E-10 0.603E+02 -.205E+02 -.319E+02 -.249E-02 0.864E-01 -.947E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05699 6.38794 0.01804 -0.003936 0.009551 -0.236900 9.67113 8.78832 0.01804 -0.005227 -0.002369 -0.247833 8.28527 6.38794 0.01804 0.005217 0.004279 -0.232476 6.89940 8.78832 0.01804 0.004486 0.013447 -0.275987 12.44285 3.98755 0.01804 -0.012492 -0.009838 -0.242066 11.05699 1.58717 0.01804 -0.013611 -0.004265 -0.275295 9.67113 3.98755 0.01804 -0.000639 0.000475 -0.267353 2.74182 1.58717 0.01804 -0.015072 -0.002963 -0.244381 15.21458 8.78832 0.01804 -0.003021 0.024259 -0.253512 13.82872 6.38794 0.01804 -0.005743 0.018526 -0.238281 12.44285 8.78832 0.01804 -0.002576 0.002920 -0.261410 5.51354 6.38794 0.01804 -0.003159 0.011697 -0.233087 8.28527 1.58717 0.01804 0.014633 -0.011999 -0.262738 6.89940 3.98755 0.01804 0.012494 -0.001201 -0.235357 5.51354 1.58717 0.01804 0.007823 -0.006853 -0.235578 4.12768 3.98755 0.01804 -0.001393 0.000903 -0.256356 12.44281 7.18804 2.28111 -0.007472 -0.027973 0.235418 11.05694 4.78766 2.28111 0.012646 0.007181 0.217073 9.67108 7.18804 2.28111 0.004163 -0.015204 0.272519 13.82867 4.78766 2.28111 0.062929 -0.026110 0.338716 11.05694 9.58842 2.28111 -0.017118 -0.014078 0.224504 4.12763 2.38727 2.28111 -0.007076 0.055786 0.316257 8.28522 9.58842 2.28111 0.021837 -0.002948 0.212891 12.44281 2.38727 2.28111 0.089625 0.049451 0.316009 8.28522 4.78766 2.28111 -0.009418 0.018088 0.227978 6.89936 7.18804 2.28111 0.005030 -0.006446 0.229930 5.51349 4.78766 2.28111 -0.050553 -0.023928 0.331072 15.21453 7.18804 2.28111 0.000786 -0.080110 0.260860 9.67108 2.38727 2.28111 0.020258 -0.026997 0.216325 13.82867 9.58842 2.28111 0.009094 0.005035 0.229826 6.89936 2.38727 2.28111 -0.066375 0.028361 0.269039 16.60039 9.58842 2.28111 0.001150 -0.004758 0.213251 5.50707 3.18440 4.55341 -0.015089 0.000315 -0.045789 4.13046 5.57719 4.55884 -0.012706 0.032508 -0.108690 2.75165 3.18689 4.56063 0.080734 0.023409 0.093368 12.44238 5.58198 4.53963 0.003785 -0.004631 0.015261 6.90425 0.78275 4.53542 -0.004210 0.002524 0.023540 11.05954 7.98197 4.53882 0.005749 0.010803 0.016248 4.12797 0.77829 4.53825 0.007774 0.008770 0.020267 13.83190 7.98364 4.53441 0.005564 -0.000051 0.015517 9.67164 5.57961 4.54129 0.001456 -0.008523 0.017324 8.28976 3.17822 4.53166 0.001698 -0.006937 -0.003211 6.90154 5.58593 4.54116 0.001471 -0.037087 0.003826 11.06017 3.17932 4.53538 -0.006763 0.003733 0.029309 8.28511 7.98212 4.53963 -0.003162 0.009213 0.014703 1.35467 0.78315 4.53408 0.000511 -0.001483 0.024322 5.51197 7.98409 4.53585 -0.004321 0.014989 0.007392 9.67320 0.78186 4.54249 -0.012248 0.006986 0.032266 6.92416 3.96893 6.81352 0.051593 0.010027 0.186355 5.52255 1.55318 6.83348 -0.029595 0.030127 0.032898 4.12512 3.96544 6.88978 -0.007624 0.120205 -0.154068 8.29070 1.56983 6.85006 0.003649 0.049483 0.128846 5.52301 6.39351 6.83948 0.096881 0.069103 -0.165716 15.21397 8.78069 6.84241 0.026975 -0.029009 -0.003340 13.81626 6.38864 6.83611 -0.003206 0.018751 -0.074782 12.44525 8.77442 6.84268 0.000008 -0.008470 -0.025275 2.73588 1.55566 6.83556 0.010182 0.022730 0.030912 12.42637 3.97546 6.83898 0.024764 0.003453 0.007066 11.05847 1.57348 6.84535 -0.000582 -0.004869 -0.029475 9.67896 3.97349 6.84853 -0.027400 0.010615 0.030903 9.67373 8.76956 6.84367 0.002513 -0.000652 -0.018987 8.29665 6.37764 6.85404 -0.066530 -0.030392 0.063519 6.90400 8.77702 6.84127 -0.027543 -0.034237 -0.006998 11.05615 6.37608 6.84631 -0.000605 0.002112 -0.025021 7.57508 3.35243 9.49550 -1.385210 3.414516 0.608620 7.47664 5.05571 9.22219 1.326647 2.251428 -2.047692 5.29984 4.38379 9.39886 2.943181 -0.494417 0.657932 4.17480 5.29883 9.34170 -1.806044 5.141907 1.048873 7.11006 4.49554 9.89254 -2.105960 -5.292137 -4.492269 4.41451 4.46562 9.13161 -1.515717 -4.933485 -1.502461 8.56592 4.22817 11.41918 5.347549 1.265420 1.986890 6.50132 5.38637 11.96821 -22.026422 31.313717 11.231343 7.21098 4.52796 11.62931 19.070960 -32.932388 -7.736789 ----------------------------------------------------------------------------------- total drift: -0.000677 0.000752 0.000024 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -446.9919215683 eV energy without entropy= -446.9937923984 energy(sigma->0) = -446.99254518 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.377 0.218 7.203 7.798 2 0.377 0.218 7.204 7.798 3 0.377 0.218 7.203 7.798 4 0.377 0.218 7.204 7.799 5 0.377 0.218 7.204 7.798 6 0.377 0.217 7.206 7.800 7 0.377 0.218 7.204 7.798 8 0.377 0.218 7.204 7.799 9 0.377 0.218 7.205 7.799 10 0.377 0.218 7.204 7.798 11 0.377 0.218 7.204 7.798 12 0.377 0.218 7.204 7.798 13 0.377 0.218 7.205 7.799 14 0.377 0.218 7.204 7.798 15 0.376 0.218 7.204 7.798 16 0.377 0.218 7.204 7.799 17 0.367 0.277 7.198 7.843 18 0.367 0.277 7.199 7.843 19 0.367 0.277 7.199 7.842 20 0.366 0.275 7.199 7.840 21 0.367 0.277 7.199 7.843 22 0.366 0.276 7.199 7.841 23 0.367 0.277 7.199 7.843 24 0.367 0.276 7.200 7.843 25 0.367 0.277 7.199 7.843 26 0.367 0.277 7.199 7.843 27 0.366 0.275 7.199 7.840 28 0.366 0.276 7.201 7.843 29 0.368 0.278 7.197 7.842 30 0.367 0.278 7.197 7.842 31 0.366 0.276 7.201 7.844 32 0.367 0.278 7.197 7.842 33 0.365 0.272 7.196 7.834 34 0.364 0.270 7.199 7.834 35 0.365 0.273 7.189 7.828 36 0.365 0.272 7.197 7.835 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.834 39 0.365 0.273 7.197 7.835 40 0.366 0.273 7.198 7.836 41 0.365 0.271 7.198 7.834 42 0.366 0.273 7.199 7.838 43 0.366 0.272 7.198 7.836 44 0.365 0.273 7.198 7.836 45 0.365 0.272 7.198 7.835 46 0.366 0.273 7.197 7.836 47 0.365 0.273 7.198 7.836 48 0.365 0.273 7.198 7.837 49 0.377 0.224 7.213 7.813 50 0.375 0.214 7.208 7.796 51 0.351 0.228 7.183 7.762 52 0.375 0.217 7.202 7.793 53 0.373 0.212 7.219 7.804 54 0.376 0.215 7.201 7.792 55 0.376 0.214 7.211 7.801 56 0.376 0.216 7.200 7.792 57 0.375 0.213 7.206 7.794 58 0.375 0.213 7.206 7.794 59 0.376 0.214 7.202 7.792 60 0.375 0.217 7.202 7.794 61 0.376 0.215 7.201 7.792 62 0.376 0.218 7.204 7.799 63 0.376 0.216 7.200 7.792 64 0.376 0.215 7.201 7.792 65 0.756 0.254 0.127 1.137 66 1.183 0.707 0.383 2.273 67 1.237 0.764 0.404 2.405 68 1.286 0.777 0.439 2.502 69 0.152 0.638 0.000 0.790 70 0.145 0.657 0.000 0.802 71 0.154 0.637 0.000 0.791 72 0.154 0.691 0.001 0.846 73 0.505 0.796 0.261 1.562 -------------------------------------------------- tot 29.30 21.65 462.48 513.43 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 -0.002 -0.002 2 -0.000 0.000 -0.001 -0.001 3 0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.001 -0.001 5 -0.000 0.000 -0.001 -0.001 6 0.000 0.000 0.000 0.000 7 -0.000 0.000 -0.001 -0.001 8 0.000 -0.000 -0.000 -0.000 9 -0.000 0.000 -0.002 -0.002 10 0.000 0.000 -0.001 -0.001 11 0.000 0.000 -0.001 -0.001 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.001 -0.001 14 0.000 0.000 0.001 0.002 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 -0.001 -0.001 23 -0.000 0.000 -0.003 -0.003 24 -0.000 0.000 -0.004 -0.004 25 -0.000 0.000 0.002 0.002 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 0.001 0.001 28 -0.000 0.000 -0.001 -0.001 29 0.000 0.000 -0.001 -0.001 30 0.000 0.000 -0.001 -0.001 31 -0.000 -0.000 0.001 0.001 32 -0.000 0.000 -0.003 -0.003 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.002 -0.002 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 -0.001 -0.001 41 0.000 0.000 0.001 0.001 42 0.000 0.000 0.001 0.001 43 0.000 0.000 0.001 0.001 44 -0.000 0.000 -0.002 -0.002 45 -0.000 0.000 -0.001 -0.001 46 0.000 0.000 -0.002 -0.002 47 -0.000 0.000 -0.001 -0.001 48 0.000 0.000 -0.001 -0.000 49 -0.000 0.000 -0.002 -0.002 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.003 -0.003 52 -0.000 -0.000 0.001 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 0.001 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 0.001 65 0.001 0.000 0.000 0.002 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 -0.001 -0.000 -0.001 70 -0.000 -0.000 -0.000 -0.000 71 -0.000 -0.003 -0.000 -0.003 72 -0.000 -0.002 -0.000 -0.002 73 -0.002 -0.003 -0.002 -0.006 -------------------------------------------------- tot -0.00 -0.01 -0.03 -0.04 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): 7226.929 User time (sec): 5659.615 System time (sec): 1567.313 Elapsed time (sec): 7231.994 Maximum memory used (kb): 219904. Average memory used (kb): N/A Minor page faults: 184573 Major page faults: 0 Voluntary context switches: 4008