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 17:17:10 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.665 0.665 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.77 18 2.77 19 2.77 2 0.415 0.915 0.001- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.77 21 2.77 19 2.77 3 0.415 0.665 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.77 26 2.77 19 2.77 4 0.165 0.915 0.001- 8 2.77 2 2.77 6 2.77 12 2.77 9 2.77 3 2.77 23 2.77 32 2.77 26 2.77 5 0.915 0.415 0.001- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.77 24 2.77 20 2.77 6 0.915 0.165 0.001- 9 2.77 13 2.77 4 2.77 5 2.77 7 2.77 8 2.77 29 2.77 32 2.77 24 2.77 7 0.665 0.415 0.001- 14 2.77 5 2.77 6 2.77 3 2.77 13 2.77 1 2.77 18 2.77 29 2.77 25 2.77 8 0.165 0.165 0.001- 4 2.77 5 2.77 6 2.77 2 2.77 16 2.77 15 2.77 23 2.77 24 2.77 22 2.77 9 0.915 0.915 0.001- 13 2.77 6 2.77 11 2.77 10 2.77 4 2.77 12 2.77 32 2.77 30 2.77 28 2.77 10 0.915 0.665 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.77 28 2.77 20 2.77 11 0.665 0.915 0.001- 10 2.77 15 2.77 1 2.77 13 2.77 9 2.77 2 2.77 30 2.77 21 2.77 17 2.77 12 0.165 0.665 0.001- 10 2.77 4 2.77 3 2.77 16 2.77 9 2.77 14 2.77 26 2.77 28 2.77 27 2.77 13 0.665 0.165 0.001- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.77 30 2.77 31 2.77 14 0.415 0.415 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.77 31 2.77 27 2.77 15 0.415 0.165 0.001- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.77 21 2.77 22 2.77 16 0.165 0.415 0.001- 12 2.77 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 22 2.77 27 2.77 20 2.77 17 0.748 0.749 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 1 2.77 10 2.77 11 2.77 18 0.748 0.499 0.079- 36 2.77 41 2.77 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77 20 2.77 5 2.77 1 2.77 7 2.77 19 0.498 0.749 0.079- 45 2.77 38 2.77 25 2.77 18 2.77 17 2.77 21 2.77 26 2.77 23 2.77 41 2.77 3 2.77 1 2.77 2 2.77 20 0.998 0.499 0.079- 36 2.77 27 2.77 22 2.77 24 2.77 28 2.77 17 2.77 18 2.77 16 2.77 10 2.77 5 2.77 34 2.78 35 2.78 21 0.498 0.999 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 2 2.77 15 2.77 11 2.77 22 0.248 0.249 0.079- 39 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77 33 2.77 16 2.77 8 2.77 15 2.77 35 2.78 23 0.248 0.999 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 32 2.77 22 2.77 2 2.77 8 2.77 4 2.77 24 0.998 0.249 0.079- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77 8 2.77 5 2.77 6 2.77 35 2.79 25 0.498 0.499 0.079- 42 2.77 41 2.77 43 2.77 26 2.77 19 2.77 31 2.77 18 2.77 27 2.77 29 2.77 14 2.77 3 2.77 7 2.77 26 0.248 0.749 0.079- 47 2.76 45 2.77 43 2.77 25 2.77 19 2.77 32 2.77 28 2.77 23 2.77 27 2.77 12 2.77 3 2.77 4 2.77 27 0.248 0.499 0.079- 43 2.77 20 2.77 22 2.77 28 2.77 31 2.77 25 2.77 26 2.77 16 2.77 12 2.77 14 2.77 34 2.78 33 2.78 28 0.998 0.749 0.079- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77 10 2.77 12 2.77 9 2.77 34 2.79 29 0.748 0.249 0.079- 42 2.76 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77 48 2.77 6 2.77 13 2.77 7 2.77 30 0.748 0.999 0.079- 37 2.76 40 2.77 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.77 13 2.77 11 2.77 31 0.498 0.249 0.079- 42 2.76 37 2.77 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.77 15 2.77 14 2.77 13 2.77 33 2.78 32 0.998 0.999 0.079- 46 2.76 47 2.77 48 2.77 29 2.77 30 2.77 26 2.77 23 2.77 28 2.77 24 2.77 9 2.77 4 2.77 6 2.77 33 0.331 0.332 0.157- 35 2.76 34 2.76 39 2.77 22 2.77 43 2.78 37 2.78 27 2.78 31 2.78 49 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 22 2.78 44 2.78 46 2.78 20 2.78 24 2.79 58 2.79 57 2.80 51 2.81 36 0.832 0.581 0.156- 18 2.77 20 2.77 38 2.77 17 2.77 41 2.77 44 2.77 35 2.77 40 2.77 34 2.78 55 2.79 58 2.81 64 2.81 37 0.582 0.081 0.156- 30 2.76 21 2.76 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 21 2.77 36 2.77 39 2.77 40 2.77 45 2.77 37 2.77 41 2.77 61 2.80 56 2.80 64 2.81 39 0.332 0.081 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.77 37 2.78 50 2.80 57 2.80 61 2.81 40 0.832 0.831 0.156- 28 2.76 17 2.76 30 2.77 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 19 2.77 44 2.77 45 2.77 38 2.77 64 2.80 62 2.81 60 2.81 42 0.582 0.331 0.156- 29 2.76 31 2.76 25 2.77 48 2.77 37 2.77 44 2.77 41 2.77 49 2.78 43 2.78 33 2.78 60 2.82 52 2.82 43 0.332 0.582 0.156- 25 2.77 45 2.77 27 2.77 26 2.77 41 2.77 34 2.77 47 2.77 33 2.78 42 2.78 49 2.79 53 2.80 62 2.81 44 0.832 0.331 0.156- 24 2.76 29 2.76 46 2.77 18 2.77 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.332 0.831 0.156- 19 2.77 26 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 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.81 63 2.81 47 0.081 0.832 0.156- 28 2.76 26 2.76 32 2.77 40 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- 32 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 44 2.77 40 2.77 29 2.77 59 2.80 54 2.80 52 2.80 49 0.418 0.413 0.235- 66 2.70 60 2.75 52 2.76 62 2.77 42 2.78 33 2.78 43 2.79 50 2.79 51 2.80 53 2.80 50 0.417 0.162 0.235- 56 2.75 61 2.76 52 2.77 57 2.79 51 2.79 37 2.79 49 2.79 39 2.80 33 2.80 51 0.165 0.413 0.237- 57 2.78 58 2.79 50 2.79 55 2.80 49 2.80 53 2.80 35 2.81 33 2.82 34 2.83 52 0.666 0.163 0.236- 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 0.914 0.236- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 47 2.81 40 2.81 55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.78 53 2.79 34 2.79 36 2.79 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 2.77 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 35 2.79 44 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 2.75 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 41 2.81 42 2.82 61 0.416 0.913 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.416 0.664 0.236- 64 2.76 61 2.76 49 2.77 53 2.77 60 2.77 63 2.77 41 2.81 43 2.81 45 2.82 63 0.166 0.914 0.235- 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 0.508 0.351 0.327- 69 1.25 66 1.73 66 0.411 0.528 0.317- 69 0.97 65 1.73 67 2.29 49 2.70 67 0.251 0.457 0.324- 70 0.95 68 1.48 66 2.29 68 0.099 0.556 0.322- 70 0.94 67 1.48 69 0.408 0.466 0.340- 66 0.97 65 1.25 70 0.166 0.464 0.314- 68 0.94 67 0.95 71 0.556 0.440 0.393- 72 0.295 0.571 0.413- 73 0.425 0.460 0.400- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 position of ions in fractional coordinates (direct lattice) 0.664592410 0.665273860 0.000590420 0.414595730 0.915266520 0.000588320 0.414598890 0.665270690 0.000591300 0.164595700 0.915275980 0.000582800 0.914593970 0.415262250 0.000589660 0.914591690 0.165265630 0.000582810 0.664597260 0.415268010 0.000584390 0.164590640 0.165266420 0.000589110 0.914588610 0.915282450 0.000587220 0.914588910 0.665279060 0.000590220 0.664595230 0.915269890 0.000585560 0.164592560 0.665275040 0.000591260 0.664608700 0.165260860 0.000585250 0.414604270 0.415267280 0.000590900 0.414603580 0.165263830 0.000590760 0.164596490 0.415268550 0.000586670 0.747932530 0.748581790 0.078579250 0.747932820 0.498602540 0.078575650 0.497934230 0.748589830 0.078586720 0.997968780 0.498582480 0.078599760 0.497922900 0.998590260 0.078577160 0.247907820 0.248631650 0.078595320 0.247940270 0.998597080 0.078574670 0.997960430 0.248627920 0.078595310 0.497917580 0.498609740 0.078577840 0.247932800 0.748594620 0.078578280 0.247908970 0.498584360 0.078598170 0.997952640 0.748550740 0.078584150 0.747946840 0.248582490 0.078575510 0.747931290 0.998601580 0.078578190 0.497885030 0.248615240 0.078585690 0.997930520 0.998595690 0.078574910 0.330839530 0.331617750 0.156738870 0.082050870 0.580853980 0.156912470 0.082210410 0.331888060 0.157009210 0.831528130 0.581319860 0.156274950 0.581919430 0.081488100 0.156134150 0.581815540 0.831290580 0.156248560 0.331744420 0.081030120 0.156229560 0.831787050 0.831460110 0.156097440 0.581738700 0.581074080 0.156333050 0.582144340 0.330977310 0.156002050 0.331562410 0.581714320 0.156332270 0.831964940 0.331090840 0.156133740 0.331561620 0.831305380 0.156275650 0.081349960 0.081526220 0.156087380 0.081332910 0.831508400 0.156148770 0.831711030 0.081400810 0.156375800 0.417819640 0.413324860 0.234587070 0.417145290 0.161750240 0.235236740 0.165473580 0.413034890 0.237127930 0.665975270 0.163487100 0.235822090 0.165180810 0.665883280 0.235410180 0.914948880 0.914463680 0.235532540 0.913422940 0.665343880 0.235301870 0.665532560 0.913814810 0.235540430 0.165698000 0.162006490 0.235307140 0.913759960 0.414004050 0.235419800 0.915443780 0.163837560 0.235631530 0.666021950 0.413805850 0.235753590 0.415806240 0.913314410 0.235575150 0.416142700 0.664176110 0.235947930 0.165597470 0.914074950 0.235494550 0.665138220 0.664029430 0.235665270 0.507752710 0.351159850 0.326858000 0.411492770 0.528287460 0.317035950 0.251210000 0.456947960 0.323637960 0.098917170 0.555505310 0.321733500 0.408194970 0.465752460 0.339599090 0.165964650 0.463763140 0.314084200 0.556292610 0.440311800 0.393109320 0.294859290 0.571188580 0.412680870 0.424671330 0.459650990 0.399611500 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) 0.66459241 0.66527386 0.00059042 0.41459573 0.91526652 0.00058832 0.41459889 0.66527069 0.00059130 0.16459570 0.91527598 0.00058280 0.91459397 0.41526225 0.00058966 0.91459169 0.16526563 0.00058281 0.66459726 0.41526801 0.00058439 0.16459064 0.16526642 0.00058911 0.91458861 0.91528245 0.00058722 0.91458891 0.66527906 0.00059022 0.66459523 0.91526989 0.00058556 0.16459256 0.66527504 0.00059126 0.66460870 0.16526086 0.00058525 0.41460427 0.41526728 0.00059090 0.41460358 0.16526383 0.00059076 0.16459649 0.41526855 0.00058667 0.74793253 0.74858179 0.07857925 0.74793282 0.49860254 0.07857565 0.49793423 0.74858983 0.07858672 0.99796878 0.49858248 0.07859976 0.49792290 0.99859026 0.07857716 0.24790782 0.24863165 0.07859532 0.24794027 0.99859708 0.07857467 0.99796043 0.24862792 0.07859531 0.49791758 0.49860974 0.07857784 0.24793280 0.74859462 0.07857828 0.24790897 0.49858436 0.07859817 0.99795264 0.74855074 0.07858415 0.74794684 0.24858249 0.07857551 0.74793129 0.99860158 0.07857819 0.49788503 0.24861524 0.07858569 0.99793052 0.99859569 0.07857491 0.33083953 0.33161775 0.15673887 0.08205087 0.58085398 0.15691247 0.08221041 0.33188806 0.15700921 0.83152813 0.58131986 0.15627495 0.58191943 0.08148810 0.15613415 0.58181554 0.83129058 0.15624856 0.33174442 0.08103012 0.15622956 0.83178705 0.83146011 0.15609744 0.58173870 0.58107408 0.15633305 0.58214434 0.33097731 0.15600205 0.33156241 0.58171432 0.15633227 0.83196494 0.33109084 0.15613374 0.33156162 0.83130538 0.15627565 0.08134996 0.08152622 0.15608738 0.08133291 0.83150840 0.15614877 0.83171103 0.08140081 0.15637580 0.41781964 0.41332486 0.23458707 0.41714529 0.16175024 0.23523674 0.16547358 0.41303489 0.23712793 0.66597527 0.16348710 0.23582209 0.16518081 0.66588328 0.23541018 0.91494888 0.91446368 0.23553254 0.91342294 0.66534388 0.23530187 0.66553256 0.91381481 0.23554043 0.16569800 0.16200649 0.23530714 0.91375996 0.41400405 0.23541980 0.91544378 0.16383756 0.23563153 0.66602195 0.41380585 0.23575359 0.41580624 0.91331441 0.23557515 0.41614270 0.66417611 0.23594793 0.16559747 0.91407495 0.23549455 0.66513822 0.66402943 0.23566527 0.50775271 0.35115985 0.32685800 0.41149277 0.52828746 0.31703595 0.25121000 0.45694796 0.32363796 0.09891717 0.55550531 0.32173350 0.40819497 0.46575246 0.33959909 0.16596465 0.46376314 0.31408420 0.55629261 0.44031180 0.39310932 0.29485929 0.57118858 0.41268087 0.42467133 0.45965099 0.39961150 position of ions in cartesian coordinates (Angst): 11.05618153 6.38765145 0.01715312 9.67031517 8.78796517 0.01709211 8.28451089 6.38762101 0.01717869 6.89864236 8.78805600 0.01693174 12.44199695 3.98715578 0.01713104 11.05612799 1.58680403 0.01693204 9.67034045 3.98721108 0.01697794 2.74094599 1.58681161 0.01711507 15.21377435 8.78811813 0.01706016 13.82789646 6.38770138 0.01714731 12.44205321 8.78799753 0.01701193 5.51273992 6.38766278 0.01717753 8.28456522 1.58675823 0.01700292 6.89868921 3.98720407 0.01716707 5.51280001 1.58678675 0.01716300 4.12688508 3.98721626 0.01704418 12.44197840 7.18753560 2.28291665 11.05623421 4.78735064 2.28281206 9.67031690 7.18761280 2.28313367 13.82824661 4.78715803 2.28351251 11.05605610 9.58800113 2.28285593 4.12680617 2.38724594 2.28338352 8.28456157 9.58806661 2.28278359 12.44254350 2.38721012 2.28338323 8.28438025 4.78741977 2.28287568 6.89860269 7.18765879 2.28288847 5.51241919 4.78717608 2.28346632 15.21375414 7.18723748 2.28305900 9.67041608 2.38677393 2.28280799 13.82793678 9.58810982 2.28288585 6.89818744 2.38708838 2.28310374 16.59962050 9.58805327 2.28279056 5.50629098 3.18404003 4.55364203 4.12962458 5.57709086 4.55868553 2.75126333 3.18663542 4.56149606 12.44158633 5.58156403 4.54016403 6.90340750 0.78241099 4.53607345 11.05874802 7.98166710 4.53939734 4.12720349 0.77801368 4.53884535 13.83109684 7.98329484 4.53500694 9.67083352 5.57920416 4.54185198 8.28893194 3.17789082 4.53223563 6.90070324 5.58535145 4.54182932 11.05929721 3.17898088 4.53606154 8.28428996 7.98180920 4.54018437 1.35385534 0.78277700 4.53471467 5.51115480 7.98375850 4.53649820 9.67233801 0.78157287 4.54309397 6.92356999 3.96855385 6.81531991 5.52150228 1.55305088 6.83419439 4.12422711 3.96576970 6.88913802 8.28988350 1.56972741 6.85120022 5.52263353 6.39350282 6.83923324 15.21322982 8.78025668 6.84278809 13.81532880 6.38832375 6.83608657 12.44437913 8.77402653 6.84301732 2.73515192 1.55551128 6.83623968 12.42577560 3.97507512 6.83951272 11.05765859 1.57309236 6.84566399 9.67803043 3.97317210 6.84921013 9.67291454 8.76922192 6.84402602 8.29555921 6.37711136 6.85485617 6.90309104 8.77652427 6.84168439 11.05533444 6.37570301 6.84664422 7.57604030 3.37167422 9.49601287 7.49071401 5.07237149 9.21065864 5.31820809 4.38740265 9.40246294 4.17610048 5.33370468 9.34713379 7.10749200 4.47193938 9.86617225 4.41088106 4.45283886 9.12490318 8.60840665 4.22766995 11.42077343 6.43543052 5.48428817 11.98937414 7.25634056 4.41335590 11.60967743 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4713 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4237737E+04 (-0.2539670E+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] -14428.756444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010593 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163274 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -402313.15605867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.38796775 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00077542 eigenvalues EBANDS = 2459.92905029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.73730261 eV energy without entropy = 4237.73807803 energy(sigma->0) = 4237.73756109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4338796E+04 (-0.3939759E+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] -14428.756444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010593 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163274 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -402313.15605867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.38796775 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00214366 eigenvalues EBANDS = -1878.86955224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.05838084 eV energy without entropy = -101.06052450 energy(sigma->0) = -101.05909540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3232306E+03 (-0.3023921E+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] -14428.756444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010593 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163274 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -402313.15605867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.38796775 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01223169 eigenvalues EBANDS = -2202.11020596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.28894653 eV energy without entropy = -424.30117822 energy(sigma->0) = -424.29302376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8387162E+01 (-0.8287737E+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] -14428.756444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010593 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163274 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -402313.15605867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.38796775 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01489351 eigenvalues EBANDS = -2210.50002989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.67610865 eV energy without entropy = -432.69100215 energy(sigma->0) = -432.68107315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11400 total energy-change (2. order) :-0.2952709E+00 (-0.2942182E+00) number of electron 674.0000010 magnetization 69.7984000 augmentation part 188.7421238 magnetization 54.5411408 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14428.756444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10517E+02 rms(broyden)= 0.10517E+02 rms(prec ) = 0.10581E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163274 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -402313.15605867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.38796775 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01495035 eigenvalues EBANDS = -2210.79535767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.97137959 eV energy without entropy = -432.98632994 energy(sigma->0) = -432.97636304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9685 total energy-change (2. order) : 0.5488914E+02 (-0.1078727E+02) number of electron 674.0000011 magnetization 66.5569525 augmentation part 199.2747802 magnetization 49.6918467 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.389791 electrons x Angstroem Tr[quadrupol] -14419.101737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004445 eV added-field ion interaction 19.732603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70205E+01 rms(broyden)= 0.70202E+01 rms(prec ) = 0.73851E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0163 1.0163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.38038301 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401562.50771174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.99264808 PAW double counting = 52541.05999307 -50832.69602139 entropy T*S EENTRO = 0.00939552 eigenvalues EBANDS = -2844.40448610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.08223735 eV energy without entropy = -378.09163286 energy(sigma->0) = -378.08536919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11194 total energy-change (2. order) :-0.3740002E+03 (-0.4099709E+02) number of electron 674.0000009 magnetization 64.8370397 augmentation part 182.4653923 magnetization 46.2323747 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.125876 electrons x Angstroem Tr[quadrupol] -14433.676055 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.097842 eV added-field ion interaction -237.004523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15001E+02 rms(broyden)= 0.15001E+02 rms(prec ) = 0.19318E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6895 1.2130 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1115.54986090 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -402470.73528456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.29217011 PAW double counting = 57554.68198659 -55887.02641431 entropy T*S EENTRO = -0.00282273 eigenvalues EBANDS = -1999.92547385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -752.08241564 eV energy without entropy = -752.07959291 energy(sigma->0) = -752.08147473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10110 total energy-change (2. order) : 0.2490016E+03 (-0.1134184E+02) number of electron 674.0000011 magnetization 62.3492304 augmentation part 196.7153463 magnetization 50.1672804 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.790534 electrons x Angstroem Tr[quadrupol] -14433.356506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.227813 eV added-field ion interaction 107.963186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92215E+01 rms(broyden)= 0.92212E+01 rms(prec ) = 0.10651E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6848 1.5340 0.3570 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1461.38759885 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -402060.76601835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.88220790 PAW double counting = 60023.13804960 -58381.98557457 entropy T*S EENTRO = -0.00633453 eigenvalues EBANDS = -2480.81435315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -503.08086204 eV energy without entropy = -503.07452752 energy(sigma->0) = -503.07875054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10239 total energy-change (2. order) : 0.1035261E+03 (-0.7153454E+01) number of electron 674.0000011 magnetization 60.4627681 augmentation part 201.5674592 magnetization 47.6477560 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.322799 electrons x Angstroem Tr[quadrupol] -14409.505093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003048 eV added-field ion interaction 14.415027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51134E+01 rms(broyden)= 0.51133E+01 rms(prec ) = 0.64453E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7108 1.7253 0.5919 0.3992 0.1265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.06420355 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401409.54873990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.83113026 PAW double counting = 62633.04680066 -61017.28847801 entropy T*S EENTRO = 0.01999682 eigenvalues EBANDS = -2913.76324579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.55477021 eV energy without entropy = -399.57476703 energy(sigma->0) = -399.56143581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10192 total energy-change (2. order) : 0.2318730E+02 (-0.3569125E+01) number of electron 674.0000011 magnetization 58.5110991 augmentation part 201.0237787 magnetization 42.2756235 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.151765 electrons x Angstroem Tr[quadrupol] -14426.676432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038809 eV added-field ion interaction -44.560737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30400E+01 rms(broyden)= 0.30398E+01 rms(prec ) = 0.39852E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7135 1.9327 0.6558 0.4251 0.4251 0.1291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.05267946 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401854.72347581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.43423337 PAW double counting = 62580.81951081 -60955.74468844 entropy T*S EENTRO = 0.01590556 eigenvalues EBANDS = -2396.30519341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.36746624 eV energy without entropy = -376.38337180 energy(sigma->0) = -376.37276810 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10359 total energy-change (2. order) :-0.1969978E+02 (-0.2119835E+01) number of electron 674.0000011 magnetization 56.8630999 augmentation part 199.9267985 magnetization 42.0527757 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.437463 electrons x Angstroem Tr[quadrupol] -14437.948371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005599 eV added-field ion interaction 9.093684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48891E+01 rms(broyden)= 0.48889E+01 rms(prec ) = 0.64867E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6922 2.2208 0.7497 0.4170 0.4170 0.1311 0.2176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.74031091 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -402078.46577293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.06919862 PAW double counting = 63207.22487962 -61584.47937910 entropy T*S EENTRO = -0.00580439 eigenvalues EBANDS = -2243.23423790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.06724296 eV energy without entropy = -396.06143857 energy(sigma->0) = -396.06530816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9716 total energy-change (2. order) : 0.2296990E+02 (-0.5645675E+00) number of electron 674.0000011 magnetization 56.3530236 augmentation part 200.3919126 magnetization 41.5174622 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.333756 electrons x Angstroem Tr[quadrupol] -14431.738048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003259 eV added-field ion interaction 8.929497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26418E+01 rms(broyden)= 0.26418E+01 rms(prec ) = 0.31532E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6435 1.9845 0.7259 0.7259 0.3462 0.3462 0.1306 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.57846397 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401964.91915340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.34520937 PAW double counting = 64057.82369490 -62443.04714218 entropy T*S EENTRO = -0.01389902 eigenvalues EBANDS = -2325.94807576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.09733991 eV energy without entropy = -373.08344089 energy(sigma->0) = -373.09270691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10175 total energy-change (2. order) : 0.1603046E+01 (-0.3315814E+00) number of electron 674.0000011 magnetization 55.5721165 augmentation part 200.8192826 magnetization 39.0915773 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.297613 electrons x Angstroem Tr[quadrupol] -14429.202323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002591 eV added-field ion interaction 7.074554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21229E+01 rms(broyden)= 0.21229E+01 rms(prec ) = 0.26552E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5970 2.0370 0.6044 0.6044 0.3820 0.3820 0.4137 0.1309 0.2214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.72418824 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401888.40430347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09312080 PAW double counting = 63495.87910460 -61875.76517950 entropy T*S EENTRO = -0.00444507 eigenvalues EBANDS = -2405.10034209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.49429429 eV energy without entropy = -371.48984922 energy(sigma->0) = -371.49281260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10353 total energy-change (2. order) :-0.1661456E+01 (-0.1734357E+00) number of electron 674.0000011 magnetization 53.8728981 augmentation part 200.8548027 magnetization 38.3018017 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.272826 electrons x Angstroem Tr[quadrupol] -14425.462426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002178 eV added-field ion interaction 5.671331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13170E+01 rms(broyden)= 0.13169E+01 rms(prec ) = 0.13971E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6373 2.1475 0.8182 0.8182 0.6237 0.3391 0.3391 0.1308 0.3025 0.2169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.32137877 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401812.71085780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.93777306 PAW double counting = 63586.63221760 -61966.92911599 entropy T*S EENTRO = -0.01032588 eigenvalues EBANDS = -2477.48038275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.15575079 eV energy without entropy = -373.14542490 energy(sigma->0) = -373.15230883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10546 total energy-change (2. order) :-0.4732553E+01 (-0.1493911E+00) number of electron 674.0000011 magnetization 50.9740044 augmentation part 201.0785207 magnetization 35.0546554 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.384721 electrons x Angstroem Tr[quadrupol] -14421.407167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004330 eV added-field ion interaction 19.475952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15972E+01 rms(broyden)= 0.15971E+01 rms(prec ) = 0.20179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6526 2.1094 0.9933 0.9933 0.5611 0.5611 0.3644 0.3644 0.1308 0.2241 0.2241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.12384765 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401736.51163155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.81380838 PAW double counting = 63857.71548806 -62240.01680136 entropy T*S EENTRO = -0.00430237 eigenvalues EBANDS = -2567.09227432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.88830330 eV energy without entropy = -377.88400093 energy(sigma->0) = -377.88686917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10653 total energy-change (2. order) :-0.4873570E+01 (-0.1382147E+00) number of electron 674.0000011 magnetization 50.0652884 augmentation part 201.2132069 magnetization 34.8322591 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.561206 electrons x Angstroem Tr[quadrupol] -14421.221515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009214 eV added-field ion interaction 21.712528 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18827E+01 rms(broyden)= 0.18822E+01 rms(prec ) = 0.22575E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6194 1.9786 1.0225 1.0225 0.5759 0.5759 0.3360 0.3360 0.3747 0.1308 0.2619 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.35553923 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401762.64202390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.64390399 PAW double counting = 63858.18875353 -62238.83991519 entropy T*S EENTRO = -0.01704767 eigenvalues EBANDS = -2547.53464556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76187336 eV energy without entropy = -382.74482568 energy(sigma->0) = -382.75619080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10196 total energy-change (2. order) : 0.1716272E+01 (-0.4958123E-01) number of electron 674.0000011 magnetization 46.7333714 augmentation part 200.4700070 magnetization 30.8470590 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.456706 electrons x Angstroem Tr[quadrupol] -14423.112250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006102 eV added-field ion interaction 14.944259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12666E+01 rms(broyden)= 0.12660E+01 rms(prec ) = 0.16228E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6764 1.9317 1.9317 0.8902 0.6568 0.6568 0.5776 0.3412 0.3412 0.1308 0.2604 0.2117 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.59038230 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401816.40611764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.56427555 PAW double counting = 63808.10314483 -62188.17830585 entropy T*S EENTRO = -0.00536146 eigenvalues EBANDS = -2486.79718110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.04560116 eV energy without entropy = -381.04023970 energy(sigma->0) = -381.04381401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11903 total energy-change (2. order) :-0.6365069E+01 (-0.1789730E+00) number of electron 674.0000011 magnetization 44.2248492 augmentation part 200.1058664 magnetization 29.4625804 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.391559 electrons x Angstroem Tr[quadrupol] -14425.992925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004485 eV added-field ion interaction 11.644262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83888E+00 rms(broyden)= 0.83881E+00 rms(prec ) = 0.98511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6828 2.0994 2.0994 0.9294 0.6489 0.6489 0.5772 0.3506 0.3506 0.1308 0.3384 0.2799 0.2290 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.29200172 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401888.16336517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.75304002 PAW double counting = 63783.02534700 -62162.13845346 entropy T*S EENTRO = 0.00084600 eigenvalues EBANDS = -2414.26364858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.41067026 eV energy without entropy = -387.41151626 energy(sigma->0) = -387.41095226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11178 total energy-change (2. order) :-0.3714054E+01 (-0.8438760E-01) number of electron 674.0000011 magnetization 41.6542207 augmentation part 200.2806741 magnetization 27.5780201 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.456988 electrons x Angstroem Tr[quadrupol] -14426.590026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006110 eV added-field ion interaction 24.497842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66408E+00 rms(broyden)= 0.66399E+00 rms(prec ) = 0.71382E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6956 2.2321 2.2321 0.9634 0.6721 0.6721 0.7481 0.3505 0.3505 0.3624 0.3624 0.1308 0.2506 0.2158 0.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.14395763 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401883.63103474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.01128060 PAW double counting = 63762.75988519 -62141.70943785 entropy T*S EENTRO = -0.01294629 eigenvalues EBANDS = -2432.76999134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.12472458 eV energy without entropy = -391.11177829 energy(sigma->0) = -391.12040915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11329 total energy-change (2. order) :-0.2525593E+01 (-0.8086812E-01) number of electron 674.0000011 magnetization 40.7959371 augmentation part 200.6911877 magnetization 27.6979536 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.518722 electrons x Angstroem Tr[quadrupol] -14426.386154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007872 eV added-field ion interaction 23.164203 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10267E+01 rms(broyden)= 0.10262E+01 rms(prec ) = 0.10759E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6803 2.2698 2.2698 0.8760 0.8760 0.6784 0.6784 0.3908 0.3908 0.3303 0.3303 0.3404 0.1308 0.2366 0.2219 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.80855681 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401866.09085759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.62381687 PAW double counting = 63770.47942388 -62149.86076141 entropy T*S EENTRO = -0.01685322 eigenvalues EBANDS = -2449.67720488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.65031732 eV energy without entropy = -393.63346410 energy(sigma->0) = -393.64469958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10447 total energy-change (2. order) : 0.7588231E-01 (-0.1862021E-01) number of electron 674.0000011 magnetization 35.9958696 augmentation part 200.5419682 magnetization 23.1053236 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.506036 electrons x Angstroem Tr[quadrupol] -14426.868370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007491 eV added-field ion interaction 28.637017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83226E+00 rms(broyden)= 0.83222E+00 rms(prec ) = 0.87020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7273 2.9555 2.1698 0.9307 0.9307 0.7177 0.7177 0.5717 0.5717 0.3432 0.3432 0.3833 0.1308 0.2450 0.2266 0.1946 0.2050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.28175099 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401869.52837112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.83665169 PAW double counting = 63764.83342811 -62144.40286384 entropy T*S EENTRO = -0.02156999 eigenvalues EBANDS = -2451.65702305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.57443501 eV energy without entropy = -393.55286501 energy(sigma->0) = -393.56724501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13476 total energy-change (2. order) :-0.6360387E+01 (-0.3068209E+00) number of electron 674.0000011 magnetization 32.2417185 augmentation part 200.5478837 magnetization 21.3446136 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.477035 electrons x Angstroem Tr[quadrupol] -14427.186469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006657 eV added-field ion interaction 24.149243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79150E+00 rms(broyden)= 0.79143E+00 rms(prec ) = 0.83429E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7726 3.2380 2.3071 1.2486 1.2486 0.6905 0.6905 0.6579 0.6579 0.3452 0.3452 0.3572 0.3572 0.1308 0.2474 0.2225 0.2018 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.79481102 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401864.27463876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.27439701 PAW double counting = 63649.27852275 -62028.47928516 entropy T*S EENTRO = -0.01486138 eigenvalues EBANDS = -2454.59732983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.93482215 eV energy without entropy = -399.91996076 energy(sigma->0) = -399.92986835 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12673 total energy-change (2. order) :-0.3550515E+01 (-0.1359257E+00) number of electron 674.0000011 magnetization 29.6080743 augmentation part 200.4735484 magnetization 19.9896582 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.422359 electrons x Angstroem Tr[quadrupol] -14427.449443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005219 eV added-field ion interaction 18.860995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64879E+00 rms(broyden)= 0.64877E+00 rms(prec ) = 0.68976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7909 3.8123 2.1743 1.3329 1.3329 0.6814 0.6814 0.6476 0.6476 0.4388 0.4388 0.3450 0.3450 0.3679 0.1308 0.2480 0.2226 0.1896 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.50800178 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401860.75243484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.41874347 PAW double counting = 63532.59673012 -61911.41582796 entropy T*S EENTRO = -0.00347339 eigenvalues EBANDS = -2453.92063870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.48533731 eV energy without entropy = -403.48186392 energy(sigma->0) = -403.48417951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11776 total energy-change (2. order) :-0.2060225E+01 (-0.5157724E-01) number of electron 674.0000011 magnetization 29.3635018 augmentation part 200.2308869 magnetization 21.0818566 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.382296 electrons x Angstroem Tr[quadrupol] -14427.877845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004276 eV added-field ion interaction 14.790676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57966E+00 rms(broyden)= 0.57915E+00 rms(prec ) = 0.59745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7500 3.8034 2.1413 1.3224 1.3224 0.6763 0.6763 0.6239 0.6239 0.4750 0.4750 0.3450 0.3450 0.3715 0.1308 0.2479 0.2227 0.1896 0.1997 0.0578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.43862596 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401863.36412655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.54066111 PAW double counting = 63483.06591335 -61862.02889983 entropy T*S EENTRO = -0.01356000 eigenvalues EBANDS = -2447.26773841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.54556215 eV energy without entropy = -405.53200215 energy(sigma->0) = -405.54104215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10351 total energy-change (2. order) :-0.4604363E+00 (-0.4476130E-02) number of electron 674.0000011 magnetization 29.1922866 augmentation part 200.2193035 magnetization 20.9932566 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.390536 electrons x Angstroem Tr[quadrupol] -14427.791333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004462 eV added-field ion interaction 13.944278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52925E+00 rms(broyden)= 0.52918E+00 rms(prec ) = 0.54474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7196 3.7999 2.1401 1.3198 1.3198 0.6737 0.6737 0.5994 0.5994 0.4871 0.4871 0.3449 0.3449 0.3661 0.1308 0.2479 0.2227 0.1896 0.1996 0.1226 0.1226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.59204195 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401859.88421255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.09536355 PAW double counting = 63497.78648690 -61876.90910591 entropy T*S EENTRO = -0.01324194 eigenvalues EBANDS = -2449.75689269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.00599848 eV energy without entropy = -405.99275654 energy(sigma->0) = -406.00158450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10528 total energy-change (2. order) :-0.2980730E+00 (-0.2440565E-02) number of electron 674.0000011 magnetization 24.0021370 augmentation part 200.2362168 magnetization 15.8209520 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.398926 electrons x Angstroem Tr[quadrupol] -14427.640201 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004656 eV added-field ion interaction 13.053575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50168E+00 rms(broyden)= 0.50168E+00 rms(prec ) = 0.52104E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8266 4.6846 2.2091 1.3609 1.3609 1.0079 1.0079 0.6972 0.6972 0.6793 0.6793 0.3455 0.3455 0.3771 0.3771 0.3525 0.1308 0.2479 0.2228 0.2001 0.1897 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.70114505 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401855.57653216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.85047510 PAW double counting = 63500.47665821 -61879.58655456 entropy T*S EENTRO = -0.01195732 eigenvalues EBANDS = -2453.24086803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.30407150 eV energy without entropy = -406.29211418 energy(sigma->0) = -406.30008572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15634 total energy-change (2. order) :-0.1347940E+01 (-0.1077750E+00) number of electron 674.0000011 magnetization 19.6212307 augmentation part 200.3894336 magnetization 13.9949099 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.397499 electrons x Angstroem Tr[quadrupol] -14427.415162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004622 eV added-field ion interaction 8.262946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63296E+00 rms(broyden)= 0.63242E+00 rms(prec ) = 0.66851E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8779 5.6096 2.3328 1.5122 1.5122 1.1632 1.1632 0.6940 0.6940 0.6913 0.6913 0.3455 0.3455 0.3810 0.3810 0.3911 0.1308 0.2496 0.2332 0.2216 0.1973 0.1871 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.91054858 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401830.84934843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.06370738 PAW double counting = 63402.99072407 -61781.52241600 entropy T*S EENTRO = -0.02753839 eigenvalues EBANDS = -2474.30125141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.65201199 eV energy without entropy = -407.62447360 energy(sigma->0) = -407.64283253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14727 total energy-change (2. order) :-0.7372935E+00 (-0.4158914E-01) number of electron 674.0000011 magnetization 18.7675000 augmentation part 200.4878364 magnetization 15.6252420 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.341709 electrons x Angstroem Tr[quadrupol] -14428.059382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003416 eV added-field ion interaction 5.064161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74899E+00 rms(broyden)= 0.74862E+00 rms(prec ) = 0.79777E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8397 5.6083 2.3324 1.5119 1.5119 1.1624 1.1624 0.6940 0.6940 0.6914 0.6914 0.3455 0.3455 0.3810 0.3810 0.3913 0.1308 0.2497 0.2335 0.2217 0.1974 0.1871 0.1871 0.0025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.71297087 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401826.11891835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.63210384 PAW double counting = 63335.13339758 -61713.49591736 entropy T*S EENTRO = -0.01865725 eigenvalues EBANDS = -2476.31784706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.38930552 eV energy without entropy = -408.37064827 energy(sigma->0) = -408.38308644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.6117387E+00 (-0.2055165E-02) number of electron 674.0000011 magnetization 16.3076788 augmentation part 200.4806733 magnetization 13.4804579 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.352402 electrons x Angstroem Tr[quadrupol] -14429.239027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003633 eV added-field ion interaction 22.045577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73975E+00 rms(broyden)= 0.73973E+00 rms(prec ) = 0.79458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8708 6.2821 2.3404 1.5214 1.5214 1.2079 1.2079 0.6912 0.6912 0.6717 0.6717 0.4264 0.4264 0.3453 0.3453 0.3865 0.3865 0.3747 0.1308 0.2483 0.2293 0.2218 0.1985 0.1869 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.69416952 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401826.90539573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.08481029 PAW double counting = 63327.41253625 -61705.76617916 entropy T*S EENTRO = -0.01657312 eigenvalues EBANDS = -2492.58797448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.00104421 eV energy without entropy = -408.98447109 energy(sigma->0) = -408.99551984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12977 total energy-change (2. order) :-0.3193153E+00 (-0.8379106E-02) number of electron 674.0000011 magnetization 11.3375036 augmentation part 200.4600008 magnetization 9.2729245 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.293185 electrons x Angstroem Tr[quadrupol] -14430.165424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002515 eV added-field ion interaction 25.339116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77597E+00 rms(broyden)= 0.77596E+00 rms(prec ) = 0.82685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9782 8.7798 2.3085 1.6759 1.6759 1.1927 1.1927 0.6992 0.6992 0.7461 0.7461 0.6268 0.6040 0.3452 0.3452 0.4165 0.3916 0.3916 0.1308 0.2708 0.2472 0.2224 0.1989 0.1880 0.1880 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.98882683 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401834.08610860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.88307276 PAW double counting = 63301.17928583 -61679.42888880 entropy T*S EENTRO = -0.00899726 eigenvalues EBANDS = -2488.93111249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.32035952 eV energy without entropy = -409.31136227 energy(sigma->0) = -409.31736044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15348 total energy-change (2. order) :-0.6671158E+00 (-0.3156291E-01) number of electron 674.0000011 magnetization 7.2305633 augmentation part 200.3951568 magnetization 6.0270739 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.002666 electrons x Angstroem Tr[quadrupol] -14431.286581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.142905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76201E+00 rms(broyden)= 0.76201E+00 rms(prec ) = 0.81575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1199 12.5750 2.1443 1.8773 1.8773 1.2500 1.2500 0.9153 0.6997 0.6997 0.7533 0.7533 0.4743 0.4743 0.3452 0.3452 0.3812 0.3812 0.3231 0.1308 0.2483 0.2536 0.2225 0.1991 0.1881 0.1867 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.50932048 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401861.29095765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.14521381 PAW double counting = 63236.06427403 -61614.10873857 entropy T*S EENTRO = 0.00318952 eigenvalues EBANDS = -2436.39333910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.98747529 eV energy without entropy = -409.99066480 energy(sigma->0) = -409.98853846 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14565 total energy-change (2. order) :-0.3246669E+00 (-0.2265674E-01) number of electron 674.0000011 magnetization 6.5831985 augmentation part 200.0149863 magnetization 5.4495863 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.142776 electrons x Angstroem Tr[quadrupol] -14433.178927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000596 eV added-field ion interaction -10.635763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83804E+00 rms(broyden)= 0.83748E+00 rms(prec ) = 0.85159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1542 14.1039 2.2134 1.8116 1.8116 1.3913 1.3913 0.9143 0.7001 0.7001 0.6640 0.6640 0.5802 0.5802 0.3454 0.3454 0.3839 0.3839 0.3064 0.3064 0.1308 0.2466 0.2243 0.2243 0.1988 0.1875 0.1875 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.01586569 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401895.91849650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.46464416 PAW double counting = 63217.94437551 -61596.27393956 entropy T*S EENTRO = 0.00750314 eigenvalues EBANDS = -2390.63565686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.31214221 eV energy without entropy = -410.31964536 energy(sigma->0) = -410.31464326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13203 total energy-change (2. order) :-0.1130088E+01 (-0.1568767E-01) number of electron 674.0000011 magnetization 6.3533769 augmentation part 199.9709885 magnetization 5.2462052 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.212025 electrons x Angstroem Tr[quadrupol] -14433.760845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001315 eV added-field ion interaction -10.100858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66124E+00 rms(broyden)= 0.66109E+00 rms(prec ) = 0.67709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1687 15.0127 2.2549 1.8126 1.8126 1.4718 1.4718 0.7020 0.7020 0.8231 0.6324 0.6324 0.7519 0.6571 0.3455 0.3455 0.3752 0.3752 0.3289 0.3289 0.1308 0.2895 0.2573 0.2467 0.2226 0.1989 0.1875 0.1870 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.55005268 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401900.83673632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.45289549 PAW double counting = 63180.18498773 -61558.27592284 entropy T*S EENTRO = 0.00774947 eigenvalues EBANDS = -2386.60881897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.44223055 eV energy without entropy = -411.44998002 energy(sigma->0) = -411.44481370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12299 total energy-change (2. order) :-0.4848827E+00 (-0.8213961E-02) number of electron 674.0000011 magnetization 5.2773768 augmentation part 199.9796566 magnetization 4.1919718 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.211378 electrons x Angstroem Tr[quadrupol] -14434.003941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001307 eV added-field ion interaction -7.547354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49348E+00 rms(broyden)= 0.49346E+00 rms(prec ) = 0.50975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2446 17.2749 2.2540 1.9092 1.9092 1.5849 1.5849 0.8447 0.8447 0.7044 0.7044 0.7341 0.7341 0.5660 0.5303 0.3454 0.3454 0.3688 0.3688 0.3662 0.3391 0.1308 0.2487 0.2502 0.2226 0.1994 0.1897 0.1859 0.1859 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.10356384 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401900.24626858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.00010190 PAW double counting = 63164.52105131 -61542.47804738 entropy T*S EENTRO = 0.00714463 eigenvalues EBANDS = -2389.91822123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.92711330 eV energy without entropy = -411.93425793 energy(sigma->0) = -411.92949484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13423 total energy-change (2. order) :-0.3411398E+00 (-0.1629735E-01) number of electron 674.0000011 magnetization 3.7961811 augmentation part 199.9961421 magnetization 2.9086680 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.201126 electrons x Angstroem Tr[quadrupol] -14434.377171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001183 eV added-field ion interaction -5.981129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33390E+00 rms(broyden)= 0.33387E+00 rms(prec ) = 0.37952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3120 19.6397 2.1222 2.0903 2.0903 1.5735 1.5735 0.9451 0.9451 0.7068 0.7068 0.7112 0.7112 0.5983 0.5983 0.5273 0.3454 0.3454 0.3683 0.3683 0.3160 0.3160 0.1308 0.2467 0.2467 0.2227 0.1988 0.1873 0.1873 0.1726 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.66991300 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401896.48018272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.60627391 PAW double counting = 63177.76185054 -61555.81894280 entropy T*S EENTRO = 0.00727219 eigenvalues EBANDS = -2395.09799942 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.26825309 eV energy without entropy = -412.27552528 energy(sigma->0) = -412.27067716 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12280 total energy-change (2. order) : 0.1241251E-03 (-0.4167612E-02) number of electron 674.0000011 magnetization 2.1732026 augmentation part 200.0237341 magnetization 1.5774247 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.180643 electrons x Angstroem Tr[quadrupol] -14434.254496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000955 eV added-field ion interaction -10.761728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30794E+00 rms(broyden)= 0.30793E+00 rms(prec ) = 0.36493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3647 21.6210 2.2959 2.2959 1.9668 1.5378 1.5378 1.0796 1.0796 0.7189 0.7189 0.7282 0.7282 0.7027 0.5852 0.5852 0.3454 0.3454 0.3681 0.3681 0.3324 0.3324 0.1308 0.2759 0.2458 0.2458 0.2226 0.1988 0.1873 0.1873 0.1701 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.88954303 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401884.20803575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.53858862 PAW double counting = 63216.04759661 -61594.44396846 entropy T*S EENTRO = 0.00712956 eigenvalues EBANDS = -2402.18254479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.26812897 eV energy without entropy = -412.27525853 energy(sigma->0) = -412.27050549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11733 total energy-change (2. order) :-0.3320954E-01 (-0.3178153E-02) number of electron 674.0000011 magnetization 1.3531173 augmentation part 200.0661497 magnetization 1.0645744 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.203127 electrons x Angstroem Tr[quadrupol] -14433.962260 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001207 eV added-field ion interaction -8.464860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28031E+00 rms(broyden)= 0.28031E+00 rms(prec ) = 0.31252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 22.8430 2.5478 2.5478 1.7074 1.5428 1.5428 1.2134 1.2134 0.7094 0.7094 0.7397 0.7397 0.7145 0.6553 0.6553 0.4391 0.3454 0.3454 0.3679 0.3679 0.3302 0.3302 0.1308 0.2504 0.2504 0.2227 0.2383 0.1988 0.1873 0.1873 0.1691 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.18615811 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401865.58816805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.40560106 PAW double counting = 63247.41674733 -61626.17062478 entropy T*S EENTRO = 0.00513708 eigenvalues EBANDS = -2422.63975147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.30133851 eV energy without entropy = -412.30647559 energy(sigma->0) = -412.30305087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11277 total energy-change (2. order) :-0.2866434E+00 (-0.2173316E-02) number of electron 674.0000011 magnetization 1.0808393 augmentation part 200.1012921 magnetization 0.9817534 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.140386 electrons x Angstroem Tr[quadrupol] -14433.292062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000577 eV added-field ion interaction -8.363440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24542E+00 rms(broyden)= 0.24542E+00 rms(prec ) = 0.27864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4115 23.6678 2.7737 2.7737 1.5525 1.5525 1.5051 1.3817 1.3817 0.7089 0.7089 0.7265 0.7265 0.7548 0.7548 0.6834 0.4980 0.3454 0.3454 0.3671 0.3671 0.3522 0.3522 0.3067 0.1308 0.2504 0.2467 0.2225 0.2333 0.1989 0.1873 0.1873 0.1688 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.28820871 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401843.55011993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00342744 PAW double counting = 63290.18040935 -61669.32488292 entropy T*S EENTRO = 0.00536165 eigenvalues EBANDS = -2444.27394841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.58798191 eV energy without entropy = -412.59334355 energy(sigma->0) = -412.58976912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11515 total energy-change (2. order) :-0.4704987E+00 (-0.2330830E-02) number of electron 674.0000011 magnetization 0.8713381 augmentation part 200.1321011 magnetization 0.8337019 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.056736 electrons x Angstroem Tr[quadrupol] -14432.331576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction -3.718596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19374E+00 rms(broyden)= 0.19374E+00 rms(prec ) = 0.23216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 24.2783 2.8530 2.8530 1.5570 1.5570 1.5205 1.4675 1.4675 0.8051 0.8051 0.7100 0.7100 0.7238 0.7238 0.6349 0.4763 0.4763 0.3454 0.3454 0.3665 0.3665 0.3337 0.3337 0.1308 0.2705 0.2438 0.2438 0.2231 0.2251 0.1988 0.1873 0.1873 0.1688 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.93353534 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401815.42393236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.41272619 PAW double counting = 63329.30878934 -61708.74752584 entropy T*S EENTRO = 0.00366141 eigenvalues EBANDS = -2476.62929688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.05848059 eV energy without entropy = -413.06214200 energy(sigma->0) = -413.05970106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10804 total energy-change (2. order) :-0.2338253E+00 (-0.9328185E-03) number of electron 674.0000011 magnetization 0.4756710 augmentation part 200.1526539 magnetization 0.4798390 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.013002 electrons x Angstroem Tr[quadrupol] -14431.726246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.852153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16759E+00 rms(broyden)= 0.16758E+00 rms(prec ) = 0.20352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4113 24.8829 2.8657 2.8657 1.5627 1.5627 1.5940 1.5493 1.5493 0.8941 0.8941 0.7127 0.7127 0.7198 0.7198 0.5735 0.5735 0.5726 0.3454 0.3454 0.3682 0.3682 0.3474 0.3474 0.1308 0.3000 0.2490 0.2490 0.2226 0.2319 0.1989 0.1873 0.1873 0.1669 0.1684 0.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.80006760 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401796.98804926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10182465 PAW double counting = 63341.36546474 -61720.89855914 entropy T*S EENTRO = 0.00337622 eigenvalues EBANDS = -2497.75999291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.29230589 eV energy without entropy = -413.29568211 energy(sigma->0) = -413.29343130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11188 total energy-change (2. order) :-0.2215704E+00 (-0.1087578E-02) number of electron 674.0000011 magnetization 0.3975655 augmentation part 200.1954904 magnetization 0.4930454 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.048104 electrons x Angstroem Tr[quadrupol] -14430.820683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction 3.152826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15427E+00 rms(broyden)= 0.15426E+00 rms(prec ) = 0.18576E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3989 24.9151 2.8916 2.8916 1.5686 1.5686 1.7103 1.5612 1.5612 1.0231 1.0231 0.7148 0.7148 0.7165 0.7165 0.6093 0.6093 0.5884 0.4397 0.3454 0.3454 0.3691 0.3691 0.3239 0.3239 0.1308 0.2983 0.2501 0.2475 0.2225 0.2329 0.1989 0.1873 0.1873 0.1686 0.1680 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.80498359 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401769.72022451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.77036731 PAW double counting = 63345.91313531 -61725.50799778 entropy T*S EENTRO = 0.00237839 eigenvalues EBANDS = -2528.86008079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.51387627 eV energy without entropy = -413.51625466 energy(sigma->0) = -413.51466907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10964 total energy-change (2. order) :-0.1480056E+00 (-0.7970492E-03) number of electron 674.0000011 magnetization 0.4644358 augmentation part 200.2689301 magnetization 0.6886834 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.099958 electrons x Angstroem Tr[quadrupol] -14429.977773 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000292 eV added-field ion interaction 6.253159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18913E+00 rms(broyden)= 0.18901E+00 rms(prec ) = 0.21901E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 24.8297 2.9426 2.9426 1.5803 1.5803 1.6650 1.5432 1.5432 1.0953 1.0953 0.7156 0.7156 0.7114 0.7114 0.6120 0.6120 0.5777 0.5008 0.3454 0.3454 0.3682 0.3682 0.3333 0.3333 0.3167 0.1308 0.2689 0.2457 0.2457 0.2226 0.2330 0.1989 0.1873 0.1873 0.1692 0.1661 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.90509242 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401747.57501767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.54098948 PAW double counting = 63347.74365652 -61727.36389223 entropy T*S EENTRO = 0.00179270 eigenvalues EBANDS = -2553.99806526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.66188184 eV energy without entropy = -413.66367454 energy(sigma->0) = -413.66247940 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.1447524E-01 (-0.5215720E-03) number of electron 674.0000011 magnetization 0.1559157 augmentation part 200.2799029 magnetization 0.4007592 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.117682 electrons x Angstroem Tr[quadrupol] -14429.561834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000405 eV added-field ion interaction 7.010825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19024E+00 rms(broyden)= 0.19021E+00 rms(prec ) = 0.21715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 25.1206 2.9321 2.9321 1.6214 1.6214 1.5057 1.5057 1.3625 1.3625 1.3643 0.8041 0.8041 0.7138 0.7138 0.7274 0.7274 0.5737 0.5737 0.5197 0.3454 0.3454 0.3672 0.3672 0.3510 0.3510 0.1308 0.3156 0.2770 0.2482 0.2482 0.2225 0.2326 0.1989 0.1873 0.1873 0.1689 0.1668 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.66264525 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401739.01314514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.46810677 PAW double counting = 63351.29344879 -61730.94931927 entropy T*S EENTRO = 0.00100422 eigenvalues EBANDS = -2563.22265991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.67635707 eV energy without entropy = -413.67736130 energy(sigma->0) = -413.67669182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11567 total energy-change (2. order) :-0.6037323E-02 (-0.1275503E-02) number of electron 674.0000011 magnetization 0.0175461 augmentation part 200.2805325 magnetization 0.3151814 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.122651 electrons x Angstroem Tr[quadrupol] -14429.183422 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000440 eV added-field ion interaction 6.940937 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16758E+00 rms(broyden)= 0.16756E+00 rms(prec ) = 0.19041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 25.1895 2.9157 2.9157 1.8962 1.8962 1.5890 1.5890 1.5518 1.5518 1.2826 0.8666 0.8666 0.7142 0.7142 0.7254 0.7254 0.5908 0.5908 0.5742 0.3454 0.3454 0.3675 0.3675 0.3566 0.3387 0.3387 0.1308 0.2959 0.2605 0.2461 0.2461 0.2226 0.2328 0.1989 0.1873 0.1873 0.1690 0.1667 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.59272231 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401730.32521886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.35974694 PAW double counting = 63347.16730144 -61726.87633584 entropy T*S EENTRO = 0.00123851 eigenvalues EBANDS = -2571.68541110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.68239440 eV energy without entropy = -413.68363291 energy(sigma->0) = -413.68280723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11402 total energy-change (2. order) :-0.2148970E-01 (-0.9570828E-03) number of electron 674.0000011 magnetization 0.3667452 augmentation part 200.2647287 magnetization 0.6173550 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.133739 electrons x Angstroem Tr[quadrupol] -14428.808699 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000523 eV added-field ion interaction 7.568405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16070E+00 rms(broyden)= 0.16068E+00 rms(prec ) = 0.17599E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3582 24.8466 2.9794 2.9794 1.9362 1.9362 1.5966 1.5966 1.5031 1.5031 1.4413 0.8748 0.8748 0.7147 0.7147 0.7239 0.7239 0.6245 0.5893 0.5893 0.3454 0.3454 0.3668 0.3668 0.3784 0.3702 0.3702 0.1308 0.3227 0.2981 0.2593 0.2475 0.2475 0.2225 0.2327 0.1989 0.1873 0.1873 0.1690 0.1668 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.22010713 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401722.18862285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.24273558 PAW double counting = 63337.83896667 -61717.57701902 entropy T*S EENTRO = 0.00210386 eigenvalues EBANDS = -2580.32571768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.70388409 eV energy without entropy = -413.70598796 energy(sigma->0) = -413.70458538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10721 total energy-change (2. order) :-0.3719435E-01 (-0.1829182E-03) number of electron 674.0000011 magnetization 0.5923418 augmentation part 200.2285854 magnetization 0.6721363 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.151160 electrons x Angstroem Tr[quadrupol] -14428.485078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000668 eV added-field ion interaction 8.554297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16122E+00 rms(broyden)= 0.16116E+00 rms(prec ) = 0.16840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3391 24.8459 3.0642 3.0642 1.8527 1.8527 1.6163 1.6163 1.5071 1.3308 1.3308 0.8892 0.8892 0.7208 0.7208 0.7243 0.7243 0.7137 0.7137 0.5575 0.5288 0.5288 0.3454 0.3454 0.3673 0.3673 0.3423 0.3423 0.1308 0.3182 0.2772 0.2529 0.2481 0.2453 0.2226 0.2327 0.1989 0.1873 0.1873 0.1690 0.1668 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.20585371 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401717.29519709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.18378314 PAW double counting = 63336.40761687 -61716.13750327 entropy T*S EENTRO = 0.00272883 eigenvalues EBANDS = -2586.19192285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.74107845 eV energy without entropy = -413.74380728 energy(sigma->0) = -413.74198806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11130 total energy-change (2. order) :-0.4924152E-01 (-0.4233331E-03) number of electron 674.0000011 magnetization 0.3394594 augmentation part 200.2156450 magnetization 0.3350832 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.172007 electrons x Angstroem Tr[quadrupol] -14427.946399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000866 eV added-field ion interaction 7.167986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12937E+00 rms(broyden)= 0.12934E+00 rms(prec ) = 0.13254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3369 25.1055 3.5130 2.6523 2.0770 2.0770 1.6078 1.6078 1.3548 1.3548 1.3070 0.9865 0.9865 0.7372 0.7372 0.7122 0.7122 0.7548 0.7548 0.5815 0.5815 0.5165 0.3454 0.3454 0.3673 0.3673 0.3417 0.3417 0.3389 0.1308 0.3015 0.2799 0.2505 0.2468 0.2442 0.2225 0.2327 0.1989 0.1873 0.1873 0.1690 0.1668 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.81934633 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401709.10708185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.12270549 PAW double counting = 63339.58929274 -61719.31494916 entropy T*S EENTRO = 0.00206352 eigenvalues EBANDS = -2592.98525924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.79031997 eV energy without entropy = -413.79238349 energy(sigma->0) = -413.79100781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11540 total energy-change (2. order) :-0.5319975E-01 (-0.3290058E-03) number of electron 674.0000011 magnetization 0.2578925 augmentation part 200.2224158 magnetization 0.2965581 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.193751 electrons x Angstroem Tr[quadrupol] -14427.493390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001098 eV added-field ion interaction 8.074137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99775E-01 rms(broyden)= 0.99767E-01 rms(prec ) = 0.10241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3390 25.1712 3.9271 2.4469 2.2582 2.2582 1.6141 1.6141 1.3471 1.3152 1.3152 1.1416 1.1416 0.7129 0.7129 0.7308 0.7308 0.7779 0.7779 0.5918 0.5918 0.5534 0.3454 0.3454 0.3670 0.3670 0.3791 0.3791 0.3447 0.3447 0.1308 0.3034 0.2715 0.2492 0.2492 0.2225 0.2403 0.2328 0.1989 0.1873 0.1873 0.1690 0.1668 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.72526393 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401697.70644505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.03346978 PAW double counting = 63338.83737485 -61718.56555705 entropy T*S EENTRO = 0.00197234 eigenvalues EBANDS = -2605.25316073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.84351972 eV energy without entropy = -413.84549206 energy(sigma->0) = -413.84417717 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11413 total energy-change (2. order) :-0.4767060E-01 (-0.2148774E-03) number of electron 674.0000011 magnetization 0.4648256 augmentation part 200.2387006 magnetization 0.5261247 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.226761 electrons x Angstroem Tr[quadrupol] -14426.862035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001504 eV added-field ion interaction 8.096620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75042E-01 rms(broyden)= 0.75038E-01 rms(prec ) = 0.80040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3514 25.0658 4.3375 2.5378 2.4221 2.4221 1.6402 1.6402 1.6657 1.2040 1.2040 1.2054 1.2054 0.7136 0.7136 0.7277 0.7277 0.7976 0.7633 0.7633 0.6322 0.5880 0.5880 0.4757 0.3454 0.3454 0.3672 0.3672 0.3485 0.3485 0.3306 0.1308 0.2969 0.2715 0.2490 0.2490 0.2225 0.2400 0.2328 0.1989 0.1873 0.1873 0.1690 0.1668 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.74734154 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401685.57384578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.96392516 PAW double counting = 63338.82234783 -61718.54405801 entropy T*S EENTRO = 0.00227811 eigenvalues EBANDS = -2617.39274139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.89119032 eV energy without entropy = -413.89346843 energy(sigma->0) = -413.89194969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13208 total energy-change (2. order) :-0.9400458E-01 (-0.7053657E-03) number of electron 674.0000011 magnetization 0.2292769 augmentation part 200.2510767 magnetization 0.2147276 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.295430 electrons x Angstroem Tr[quadrupol] -14425.473594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002553 eV added-field ion interaction 8.785562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55777E-01 rms(broyden)= 0.55749E-01 rms(prec ) = 0.60317E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3551 25.2701 3.2362 2.3521 2.3521 2.3266 1.5474 1.5474 1.2900 1.2900 1.1263 1.1263 0.7136 0.7136 0.7533 0.7533 0.5906 0.5906 0.3666 0.3666 0.4696 0.4696 0.4095 0.4095 0.3922 0.3544 0.3332 0.1447 0.3107 0.2906 0.1696 0.1653 0.1663 0.1851 0.1889 0.2004 0.2733 0.2469 0.2424 0.2321 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.43523382 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401661.27657980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83446322 PAW double counting = 63342.13324058 -61721.83635326 entropy T*S EENTRO = 0.00204033 eigenvalues EBANDS = -2642.36080200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98519490 eV energy without entropy = -413.98723523 energy(sigma->0) = -413.98587501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12067 total energy-change (2. order) :-0.2418973E-01 (-0.2485774E-03) number of electron 674.0000011 magnetization 0.0972938 augmentation part 200.2337525 magnetization 0.1170570 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.282259 electrons x Angstroem Tr[quadrupol] -14425.384425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002331 eV added-field ion interaction 7.551711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43732E-01 rms(broyden)= 0.43717E-01 rms(prec ) = 0.45362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3673 25.3307 3.6699 2.7662 2.3741 2.3741 1.5410 1.5410 1.3184 1.3184 1.2858 1.2858 0.7017 0.7017 0.7712 0.7712 0.5736 0.5736 0.5091 0.5091 0.4908 0.3660 0.3660 0.4287 0.4287 0.3508 0.3508 0.1440 0.3280 0.1696 0.1653 0.1663 0.1847 0.1888 0.2001 0.2946 0.2890 0.2709 0.2440 0.2440 0.2381 0.2321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.20160613 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401661.97987872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.81739857 PAW double counting = 63341.18483468 -61720.88584715 entropy T*S EENTRO = 0.00168069 eigenvalues EBANDS = -2640.43274104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00938463 eV energy without entropy = -414.01106532 energy(sigma->0) = -414.00994486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12275 total energy-change (2. order) :-0.5545584E-01 (-0.3000674E-03) number of electron 674.0000011 magnetization 0.1074458 augmentation part 200.2266933 magnetization 0.1364734 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.296292 electrons x Angstroem Tr[quadrupol] -14424.786754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002568 eV added-field ion interaction 6.159127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41049E-01 rms(broyden)= 0.41042E-01 rms(prec ) = 0.42090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3857 25.3888 4.9658 2.9225 2.2679 2.2679 1.5420 1.5420 1.3235 1.3235 1.4623 1.4623 0.6997 0.6997 0.7751 0.7751 0.5463 0.5463 0.5783 0.5783 0.5252 0.3558 0.3558 0.4404 0.4404 0.4045 0.3488 0.3428 0.1450 0.3097 0.2941 0.1696 0.1653 0.1663 0.1846 0.1889 0.2000 0.2750 0.2603 0.2442 0.2442 0.2381 0.2321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.80878450 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401653.65268122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.73974728 PAW double counting = 63339.19032757 -61718.88617068 entropy T*S EENTRO = 0.00162746 eigenvalues EBANDS = -2647.35003759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.06484047 eV energy without entropy = -414.06646793 energy(sigma->0) = -414.06538296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12594 total energy-change (2. order) :-0.7567768E-01 (-0.3893227E-03) number of electron 674.0000011 magnetization 0.1714883 augmentation part 200.2268342 magnetization 0.1794983 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.319124 electrons x Angstroem Tr[quadrupol] -14424.152665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002979 eV added-field ion interaction 6.633737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25163E-01 rms(broyden)= 0.25158E-01 rms(prec ) = 0.26490E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4168 25.4462 6.5054 3.0006 2.2767 2.2767 1.5299 1.5299 1.9100 1.3215 1.3215 1.1712 1.1712 0.7041 0.7041 0.7227 0.7227 0.5610 0.5610 0.5333 0.5333 0.4880 0.3542 0.3542 0.4318 0.4318 0.3754 0.3478 0.3358 0.1488 0.3069 0.2908 0.1698 0.1653 0.1663 0.1845 0.1890 0.2000 0.2728 0.2320 0.2376 0.2444 0.2444 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.28298309 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401643.37037547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.65503225 PAW double counting = 63338.34085607 -61718.01994872 entropy T*S EENTRO = 0.00141393 eigenvalues EBANDS = -2658.11404153 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.14051816 eV energy without entropy = -414.14193209 energy(sigma->0) = -414.14098947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12829 total energy-change (2. order) :-0.6814598E-01 (-0.3801097E-03) number of electron 674.0000011 magnetization 0.1794588 augmentation part 200.2274124 magnetization 0.1561616 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.330151 electrons x Angstroem Tr[quadrupol] -14423.721421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003189 eV added-field ion interaction 6.862957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14970E-01 rms(broyden)= 0.14948E-01 rms(prec ) = 0.15960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4415 25.4587 7.9554 3.0299 2.2966 2.2966 2.0880 1.5277 1.5277 1.3140 1.3140 1.3035 1.3035 0.7158 0.7158 0.7574 0.7574 0.5679 0.5679 0.5613 0.5613 0.3586 0.3586 0.4745 0.4745 0.4034 0.4034 0.3560 0.3342 0.3342 0.3058 0.2960 0.1574 0.1712 0.1650 0.1661 0.1839 0.1886 0.2000 0.2728 0.2315 0.2374 0.2460 0.2460 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.51199317 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401636.85936512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.59011544 PAW double counting = 63339.53343722 -61719.20662733 entropy T*S EENTRO = 0.00131780 eigenvalues EBANDS = -2664.86309752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.20866413 eV energy without entropy = -414.20998193 energy(sigma->0) = -414.20910340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11970 total energy-change (2. order) :-0.4742392E-01 (-0.1583276E-03) number of electron 674.0000011 magnetization 0.1425144 augmentation part 200.2257883 magnetization 0.1071240 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.329501 electrons x Angstroem Tr[quadrupol] -14424.066121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003176 eV added-field ion interaction 17.663626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12744E-01 rms(broyden)= 0.12734E-01 rms(prec ) = 0.13390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 23.3528 7.4438 2.5628 1.7824 1.7824 1.4005 1.4005 1.4560 1.0502 1.0502 1.0761 1.0761 0.7362 0.7362 0.6792 0.6792 0.5554 0.5554 0.4463 0.4463 0.1091 0.3591 0.3591 0.3604 0.1659 0.1667 0.1705 0.1884 0.1884 0.2009 0.3169 0.3169 0.3171 0.3063 0.3017 0.2692 0.2274 0.2380 0.2505 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.31267547 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401634.21292078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.54433714 PAW double counting = 63339.94403612 -61719.61961526 entropy T*S EENTRO = 0.00118897 eigenvalues EBANDS = -2678.30935192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.25608806 eV energy without entropy = -414.25727703 energy(sigma->0) = -414.25648438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11597 total energy-change (2. order) :-0.4314540E-01 (-0.8727670E-04) number of electron 674.0000011 magnetization 0.1161974 augmentation part 200.2235720 magnetization 0.0839376 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.322042 electrons x Angstroem Tr[quadrupol] -14424.230372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003034 eV added-field ion interaction 22.068053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12023E-01 rms(broyden)= 0.12021E-01 rms(prec ) = 0.14705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 23.8061 7.7567 2.6012 1.7813 1.7813 1.3829 1.3829 1.3798 1.1917 1.1917 1.0531 1.0531 0.7254 0.7254 0.8191 0.6555 0.5639 0.5639 0.4904 0.1067 0.4329 0.4329 0.3606 0.3606 0.3578 0.1658 0.1667 0.1706 0.1884 0.1884 0.2008 0.3169 0.3169 0.3064 0.3024 0.2873 0.2692 0.2278 0.2505 0.2380 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.71724474 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401633.21995615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.49969200 PAW double counting = 63338.79641168 -61718.47358963 entropy T*S EENTRO = 0.00119056 eigenvalues EBANDS = -2683.70378887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.29923346 eV energy without entropy = -414.30042402 energy(sigma->0) = -414.29963031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10044 total energy-change (2. order) :-0.1815103E-01 (-0.1911583E-04) number of electron 674.0000011 magnetization 0.0537995 augmentation part 200.2227566 magnetization 0.0271093 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.317923 electrons x Angstroem Tr[quadrupol] -14424.335213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002957 eV added-field ion interaction 23.682909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88032E-02 rms(broyden)= 0.88020E-02 rms(prec ) = 0.10205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 24.0937 8.0757 2.6117 1.8113 1.8113 1.3768 1.3768 1.4457 1.4457 1.0424 1.0424 1.0273 1.0273 0.7346 0.7346 0.6462 0.6462 0.5464 0.5464 0.1051 0.4346 0.4346 0.3677 0.3677 0.3997 0.3380 0.3179 0.3179 0.1659 0.1668 0.1701 0.1884 0.1884 0.2019 0.3064 0.3021 0.2276 0.2728 0.2684 0.2381 0.2496 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.33217784 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401633.78008272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48406120 PAW double counting = 63338.39717207 -61718.07943570 entropy T*S EENTRO = 0.00116515 eigenvalues EBANDS = -2684.75600453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.31738449 eV energy without entropy = -414.31854964 energy(sigma->0) = -414.31777287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10040 total energy-change (2. order) :-0.1875353E-01 (-0.2106158E-04) number of electron 674.0000011 magnetization 0.0049830 augmentation part 200.2227221 magnetization -0.0083460 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.312595 electrons x Angstroem Tr[quadrupol] -14424.355561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002859 eV added-field ion interaction 23.286029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56524E-02 rms(broyden)= 0.56517E-02 rms(prec ) = 0.60708E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 24.0888 8.4877 2.5957 1.9862 1.3798 1.3798 1.6192 1.5405 1.3840 1.0470 1.0470 1.1647 1.1647 0.7298 0.7298 0.6607 0.6607 0.5825 0.5825 0.5047 0.4607 0.4607 0.0954 0.3655 0.3655 0.3573 0.3573 0.1659 0.1670 0.1695 0.1881 0.1889 0.2010 0.3179 0.3025 0.3025 0.3073 0.2274 0.2684 0.2586 0.2381 0.2494 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.93539621 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401634.45227956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.46842527 PAW double counting = 63337.43033801 -61717.11373750 entropy T*S EENTRO = 0.00118229 eigenvalues EBANDS = -2683.68902494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33613801 eV energy without entropy = -414.33732031 energy(sigma->0) = -414.33653211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9635 total energy-change (2. order) :-0.1083633E-01 (-0.1300220E-04) number of electron 674.0000011 magnetization -0.0280349 augmentation part 200.2219819 magnetization -0.0305770 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.306628 electrons x Angstroem Tr[quadrupol] -14424.349756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002751 eV added-field ion interaction 21.926636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41803E-02 rms(broyden)= 0.41795E-02 rms(prec ) = 0.44209E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 24.0822 9.0586 2.5035 2.3117 1.3836 1.3836 1.6422 1.6422 1.3739 1.3739 1.0612 1.0612 1.1159 0.7238 0.7238 0.7192 0.6912 0.6912 0.5559 0.5559 0.4723 0.4723 0.0943 0.3629 0.3629 0.3833 0.3833 0.1659 0.1670 0.1695 0.1876 0.1894 0.2011 0.3068 0.3068 0.3141 0.3058 0.2957 0.2680 0.2274 0.2545 0.2381 0.2483 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.57611074 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401635.50161004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45996962 PAW double counting = 63336.36522017 -61716.04582400 entropy T*S EENTRO = 0.00116644 eigenvalues EBANDS = -2681.28556947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34697434 eV energy without entropy = -414.34814078 energy(sigma->0) = -414.34736315 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9309 total energy-change (2. order) :-0.6276952E-02 (-0.1172342E-04) number of electron 674.0000011 magnetization -0.0274375 augmentation part 200.2216347 magnetization -0.0221095 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.301558 electrons x Angstroem Tr[quadrupol] -14424.339126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002660 eV added-field ion interaction 20.664390 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42990E-02 rms(broyden)= 0.42982E-02 rms(prec ) = 0.44692E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1537 12.7379 8.7042 2.6955 2.1199 1.8987 1.3811 1.3811 1.4578 1.1339 1.0672 0.8644 0.8644 0.8701 0.7325 0.6213 0.6213 0.6077 0.0770 0.4487 0.4487 0.4185 0.4185 0.3539 0.3539 0.3414 0.1659 0.1666 0.1695 0.1854 0.2044 0.3029 0.2958 0.2958 0.2754 0.2265 0.2603 0.2529 0.2458 0.2397 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.31395512 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401636.34868673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45545141 PAW double counting = 63335.49653192 -61715.17245061 entropy T*S EENTRO = 0.00115843 eigenvalues EBANDS = -2679.18277304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35325129 eV energy without entropy = -414.35440973 energy(sigma->0) = -414.35363744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8590 total energy-change (2. order) :-0.2373913E-02 (-0.6740385E-05) number of electron 674.0000011 magnetization -0.0243373 augmentation part 200.2226582 magnetization -0.0198142 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.300036 electrons x Angstroem Tr[quadrupol] -14424.295004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002634 eV added-field ion interaction 19.664853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26622E-02 rms(broyden)= 0.26607E-02 rms(prec ) = 0.28663E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1617 12.7680 9.2923 2.8179 2.2226 1.8651 1.3792 1.3792 1.4577 1.1251 1.1251 0.9994 0.8442 0.8442 0.7755 0.7755 0.5586 0.5586 0.5253 0.0785 0.4208 0.4208 0.4175 0.4175 0.3550 0.3550 0.1659 0.1665 0.1695 0.1853 0.3310 0.2039 0.3030 0.2953 0.2953 0.2266 0.2737 0.2600 0.2395 0.2395 0.2496 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.31444460 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401636.43231557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45470514 PAW double counting = 63335.43348019 -61715.10632399 entropy T*S EENTRO = 0.00115601 eigenvalues EBANDS = -2678.10433379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35562520 eV energy without entropy = -414.35678121 energy(sigma->0) = -414.35601054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7554 total energy-change (2. order) :-0.1162843E-02 (-0.2659304E-05) number of electron 674.0000011 magnetization -0.0210462 augmentation part 200.2223311 magnetization -0.0169079 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.297967 electrons x Angstroem Tr[quadrupol] -14424.266083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002597 eV added-field ion interaction 18.640237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26562E-02 rms(broyden)= 0.26559E-02 rms(prec ) = 0.27733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1727 13.0989 9.6541 2.8619 2.2092 1.8335 1.3787 1.3787 1.4021 1.2696 1.2696 1.0056 0.9117 0.9117 0.8036 0.8036 0.5842 0.5842 0.5624 0.0696 0.4515 0.4515 0.4518 0.3925 0.3492 0.3492 0.3737 0.1659 0.1665 0.1695 0.1854 0.2032 0.3162 0.2975 0.2975 0.3023 0.2266 0.2737 0.2620 0.2387 0.2400 0.2476 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.28986496 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401636.89316182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45430506 PAW double counting = 63335.35861975 -61715.03136292 entropy T*S EENTRO = 0.00115738 eigenvalues EBANDS = -2676.61977266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35678805 eV energy without entropy = -414.35794543 energy(sigma->0) = -414.35717384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7361 total energy-change (2. order) :-0.7112857E-03 (-0.2347061E-05) number of electron 674.0000011 magnetization -0.0066803 augmentation part 200.2221867 magnetization -0.0031738 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.296137 electrons x Angstroem Tr[quadrupol] -14424.240493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002566 eV added-field ion interaction 17.642170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30229E-02 rms(broyden)= 0.30225E-02 rms(prec ) = 0.30622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1780 13.1165 10.0420 2.9058 2.2482 1.3968 1.3968 1.7111 1.7111 1.5560 0.9525 0.9525 1.0088 1.0088 0.8152 0.7682 0.7007 0.5974 0.5974 0.0551 0.5289 0.4607 0.4607 0.3965 0.3965 0.3449 0.3449 0.1663 0.1659 0.1695 0.1854 0.2026 0.3356 0.3238 0.3120 0.2954 0.2954 0.2255 0.2629 0.2716 0.2387 0.2441 0.2403 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.29182993 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401637.36536712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45374990 PAW double counting = 63335.39203049 -61715.06545215 entropy T*S EENTRO = 0.00116172 eigenvalues EBANDS = -2675.14901431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35749933 eV energy without entropy = -414.35866105 energy(sigma->0) = -414.35788657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6726 total energy-change (2. order) :-0.2945415E-03 (-0.8662707E-06) number of electron 674.0000011 magnetization 0.0002549 augmentation part 200.2221407 magnetization 0.0004562 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.294875 electrons x Angstroem Tr[quadrupol] -14424.214507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002544 eV added-field ion interaction 16.687211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20863E-02 rms(broyden)= 0.20859E-02 rms(prec ) = 0.21090E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1818 13.1194 10.2478 2.9204 2.2631 1.9470 1.9470 1.3934 1.3934 1.5027 0.9385 0.9385 0.9658 0.9658 0.9677 0.9677 0.6431 0.6431 0.0544 0.5567 0.5567 0.5179 0.5179 0.4381 0.3852 0.3852 0.3312 0.3312 0.1694 0.1663 0.1660 0.1854 0.2029 0.3252 0.3004 0.3004 0.3129 0.2987 0.2265 0.2631 0.2716 0.2387 0.2403 0.2456 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.33689240 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401637.79313696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45458239 PAW double counting = 63335.54736791 -61715.21975680 entropy T*S EENTRO = 0.00115845 eigenvalues EBANDS = -2673.76846348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35779388 eV energy without entropy = -414.35895233 energy(sigma->0) = -414.35818003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5137 total energy-change (2. order) :-0.1487114E-03 (-0.4834863E-06) number of electron 674.0000011 magnetization -0.0006397 augmentation part 200.2222141 magnetization -0.0021494 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.293956 electrons x Angstroem Tr[quadrupol] -14424.181861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002528 eV added-field ion interaction 15.758167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13145E-02 rms(broyden)= 0.13134E-02 rms(prec ) = 0.13334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0445 10.4281 6.2395 2.5358 2.2536 1.8618 1.8618 1.2585 1.0851 1.0851 1.1198 0.8902 0.8902 0.8751 0.8751 0.6546 0.6546 0.5652 0.5652 0.5343 0.0565 0.3643 0.3643 0.3951 0.3758 0.1697 0.1667 0.1658 0.3300 0.3300 0.2448 0.2448 0.3103 0.2955 0.2785 0.2711 0.2318 0.2318 0.2294 0.2453 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.40786414 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401638.04163540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45491340 PAW double counting = 63335.59991856 -61715.27165042 entropy T*S EENTRO = 0.00115718 eigenvalues EBANDS = -2672.59207226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35794259 eV energy without entropy = -414.35909977 energy(sigma->0) = -414.35832831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5450 total energy-change (2. order) : 0.1024830E-04 (-0.5952012E-06) number of electron 674.0000011 magnetization 0.0011998 augmentation part 200.2222876 magnetization -0.0005300 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.293036 electrons x Angstroem Tr[quadrupol] -14424.190969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002512 eV added-field ion interaction 15.708862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57723E-03 rms(broyden)= 0.57432E-03 rms(prec ) = 0.64954E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0527 10.4281 6.4064 2.6742 2.2705 1.8805 1.8805 1.6307 1.0898 1.0898 1.1066 0.8742 0.8742 0.8871 0.8871 0.6759 0.6331 0.6331 0.5861 0.5355 0.4789 0.4789 0.0572 0.4021 0.3750 0.3564 0.1698 0.1666 0.1658 0.3275 0.3168 0.3012 0.2963 0.2888 0.2711 0.2305 0.2305 0.2416 0.2416 0.2316 0.2410 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.35857545 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401638.20256582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45476410 PAW double counting = 63335.50592715 -61715.17715141 entropy T*S EENTRO = 0.00115568 eigenvalues EBANDS = -2672.38219970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35793234 eV energy without entropy = -414.35908801 energy(sigma->0) = -414.35831756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4377 total energy-change (2. order) :-0.1573554E-03 (-0.2087086E-06) number of electron 674.0000011 magnetization -0.0007462 augmentation part 200.2220955 magnetization -0.0026417 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.292323 electrons x Angstroem Tr[quadrupol] -14423.761746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002500 eV added-field ion interaction 6.948792 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47012E-03 rms(broyden)= 0.46823E-03 rms(prec ) = 0.50744E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0635 10.4402 6.4131 2.9409 2.2731 2.0240 1.8209 1.8209 1.1034 1.1034 1.1501 0.9307 0.9307 0.9017 0.9017 0.8903 0.6648 0.6648 0.5657 0.5657 0.0583 0.5438 0.4299 0.4299 0.4017 0.1698 0.1665 0.1658 0.3662 0.3642 0.3229 0.3229 0.3035 0.2965 0.2861 0.2351 0.2351 0.2710 0.2364 0.2364 0.2319 0.2410 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.59851768 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401638.47670002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45489195 PAW double counting = 63335.46539154 -61715.13679491 entropy T*S EENTRO = 0.00115665 eigenvalues EBANDS = -2663.34811479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35808969 eV energy without entropy = -414.35924634 energy(sigma->0) = -414.35847524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4247 total energy-change (2. order) :-0.1434985E-03 (-0.1462687E-06) number of electron 674.0000011 magnetization -0.0022988 augmentation part 200.2219029 magnetization -0.0034113 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.291149 electrons x Angstroem Tr[quadrupol] -14423.598543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002480 eV added-field ion interaction 3.446170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85343E-03 rms(broyden)= 0.85251E-03 rms(prec ) = 0.11101E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0713 10.5043 6.3798 3.5823 2.2247 2.0052 2.0052 1.7032 1.2394 1.0974 1.0974 1.0672 0.8869 0.8869 0.8907 0.8907 0.6976 0.6976 0.6039 0.6039 0.5884 0.0388 0.5101 0.4067 0.4067 0.4021 0.3495 0.3495 0.1698 0.1661 0.1658 0.3246 0.3246 0.2204 0.2204 0.3040 0.2964 0.2800 0.2706 0.2321 0.2432 0.2432 0.2402 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.09591557 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401638.69233270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45484631 PAW double counting = 63335.37880893 -61715.05032803 entropy T*S EENTRO = 0.00115621 eigenvalues EBANDS = -2659.62986169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35823319 eV energy without entropy = -414.35938940 energy(sigma->0) = -414.35861860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3433 total energy-change (2. order) :-0.1414890E-03 (-0.8014086E-07) number of electron 674.0000011 magnetization -0.0017575 augmentation part 200.2218838 magnetization -0.0021692 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.290584 electrons x Angstroem Tr[quadrupol] -14423.563363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002470 eV added-field ion interaction 2.572496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79396E-03 rms(broyden)= 0.79315E-03 rms(prec ) = 0.99219E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0800 10.5007 6.3857 4.1128 2.1773 2.1773 1.9815 1.4052 1.4052 1.2371 1.2371 0.8850 0.8850 1.0658 0.9628 0.9628 0.7438 0.6911 0.6462 0.6462 0.5919 0.0391 0.4922 0.4564 0.4564 0.3948 0.3948 0.1698 0.1662 0.1658 0.3428 0.3327 0.3222 0.2223 0.2223 0.3073 0.2983 0.2503 0.2503 0.2789 0.2721 0.2648 0.2315 0.2421 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.22225119 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401638.83220743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45495610 PAW double counting = 63335.34229357 -61715.01394957 entropy T*S EENTRO = 0.00115635 eigenvalues EBANDS = -2658.61643711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35837468 eV energy without entropy = -414.35953103 energy(sigma->0) = -414.35876013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3271 total energy-change (2. order) :-0.1123426E-03 (-0.6422309E-07) number of electron 674.0000011 magnetization -0.0039984 augmentation part 200.2219478 magnetization -0.0043512 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.290340 electrons x Angstroem Tr[quadrupol] -14423.612311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002466 eV added-field ion interaction 3.436605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61879E-03 rms(broyden)= 0.61776E-03 rms(prec ) = 0.69590E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0028 8.8059 4.6230 3.0467 2.1201 1.9766 1.6748 1.6748 1.2286 1.0534 1.0534 0.9709 0.9709 0.8315 0.8315 0.8105 0.7535 0.7021 0.0428 0.5967 0.5398 0.4926 0.4216 0.3964 0.1655 0.1693 0.2020 0.3497 0.3418 0.3328 0.2217 0.2373 0.2373 0.2924 0.2924 0.3044 0.2994 0.2472 0.2562 0.2696 0.2731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.08636383 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401638.90868797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45509792 PAW double counting = 63335.36979293 -61715.04160964 entropy T*S EENTRO = 0.00115653 eigenvalues EBANDS = -2659.40416284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35848702 eV energy without entropy = -414.35964356 energy(sigma->0) = -414.35887253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3036 total energy-change (2. order) :-0.4549426E-04 (-0.3887590E-07) number of electron 674.0000011 magnetization -0.0031001 augmentation part 200.2220947 magnetization -0.0027983 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.290122 electrons x Angstroem Tr[quadrupol] -14423.658548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002462 eV added-field ion interaction 4.299640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48187E-03 rms(broyden)= 0.48055E-03 rms(prec ) = 0.51549E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0103 8.9084 5.0470 3.0886 2.1945 1.9291 1.7393 1.7393 1.3282 1.0469 1.0469 1.0468 1.0468 0.8145 0.8145 0.7632 0.7632 0.7055 0.6428 0.0437 0.5414 0.4960 0.4522 0.3969 0.3859 0.1693 0.1655 0.1929 0.3407 0.3407 0.2167 0.2311 0.2311 0.3274 0.2468 0.2468 0.2706 0.2706 0.2945 0.2945 0.2990 0.3043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.94940299 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401638.91227888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45504740 PAW double counting = 63335.32694911 -61714.99870080 entropy T*S EENTRO = 0.00115769 eigenvalues EBANDS = -2660.26367224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35853252 eV energy without entropy = -414.35969021 energy(sigma->0) = -414.35891841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3361 total energy-change (2. order) :-0.5835744E-04 (-0.5541425E-07) number of electron 674.0000011 magnetization -0.0016807 augmentation part 200.2221664 magnetization -0.0014769 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.289938 electrons x Angstroem Tr[quadrupol] -14423.748728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002459 eV added-field ion interaction 6.027029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33236E-03 rms(broyden)= 0.33046E-03 rms(prec ) = 0.34665E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0309 9.0771 5.7991 3.1203 2.3885 1.8933 1.8933 1.5083 1.5083 1.2063 1.0352 1.0352 1.0160 0.8420 0.8420 0.8132 0.7492 0.7492 0.6676 0.0442 0.5950 0.5434 0.4743 0.4048 0.3943 0.1653 0.1692 0.1847 0.3565 0.3396 0.3343 0.2138 0.2273 0.2273 0.2955 0.2955 0.3043 0.2995 0.2722 0.2722 0.2459 0.2483 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.67679544 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401638.93504868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45507039 PAW double counting = 63335.32565046 -61714.99744081 entropy T*S EENTRO = 0.00116001 eigenvalues EBANDS = -2661.96833989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35859088 eV energy without entropy = -414.35975088 energy(sigma->0) = -414.35897754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3688 total energy-change (2. order) :-0.5291670E-04 (-0.7831424E-07) number of electron 674.0000011 magnetization -0.0012564 augmentation part 200.2222693 magnetization -0.0013191 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.289845 electrons x Angstroem Tr[quadrupol] -14423.837754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002458 eV added-field ion interaction 7.754671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14647E-03 rms(broyden)= 0.14188E-03 rms(prec ) = 0.15363E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0490 9.2507 6.1109 3.3338 2.5251 1.9522 1.9522 1.5862 1.5862 1.2399 1.0447 1.0447 0.9434 0.9434 0.8254 0.8254 0.8239 0.7684 0.7054 0.6341 0.0453 0.5458 0.5237 0.4722 0.4025 0.3881 0.1653 0.1693 0.1779 0.3578 0.2127 0.2127 0.3381 0.3317 0.2224 0.2304 0.3044 0.2996 0.2866 0.2866 0.2693 0.2731 0.2476 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.40443887 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401638.93103808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45498591 PAW double counting = 63335.31292126 -61714.98459077 entropy T*S EENTRO = 0.00115789 eigenvalues EBANDS = -2663.70008108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35864379 eV energy without entropy = -414.35980169 energy(sigma->0) = -414.35902976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2999 total energy-change (2. order) :-0.4294048E-04 (-0.3638813E-07) number of electron 674.0000011 magnetization -0.0009675 augmentation part 200.2222902 magnetization -0.0010734 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.289801 electrons x Angstroem Tr[quadrupol] -14423.881887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002457 eV added-field ion interaction 8.618171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11117E-03 rms(broyden)= 0.10554E-03 rms(prec ) = 0.12931E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0587 9.4702 6.3472 3.5072 2.6835 1.9342 1.9342 1.6500 1.6500 1.2411 1.0217 1.0217 1.0145 1.0145 0.8288 0.8288 0.7799 0.7799 0.7363 0.6831 0.0450 0.5947 0.5400 0.5052 0.4246 0.4008 0.1653 0.1694 0.1760 0.2080 0.2080 0.3538 0.3538 0.2185 0.3341 0.2319 0.2477 0.2463 0.2635 0.3173 0.2719 0.3030 0.3021 0.2906 0.2858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.26793910 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401638.91467240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45478980 PAW double counting = 63335.30364186 -61714.97523305 entropy T*S EENTRO = 0.00115929 eigenvalues EBANDS = -2664.57987355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35868673 eV energy without entropy = -414.35984602 energy(sigma->0) = -414.35907316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2788 total energy-change (2. order) :-0.3371679E-04 (-0.2566116E-07) number of electron 674.0000011 magnetization -0.0006935 augmentation part 200.2222972 magnetization -0.0007840 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.289777 electrons x Angstroem Tr[quadrupol] -14423.925785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002457 eV added-field ion interaction 9.482025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12352E-03 rms(broyden)= 0.11856E-03 rms(prec ) = 0.15397E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0339 7.7404 6.0020 3.2564 2.4639 1.8799 1.6606 1.6120 1.6120 1.0783 1.0783 1.0936 0.9764 0.9764 0.8379 0.6779 0.6779 0.6373 0.6373 0.0244 0.5605 0.4893 0.4520 0.4023 0.1652 0.1740 0.3751 0.3574 0.2021 0.3306 0.2234 0.2234 0.2296 0.3174 0.3012 0.2909 0.2909 0.2781 0.2739 0.2470 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.13179426 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401638.90296583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45468503 PAW double counting = 63335.30799712 -61714.97960211 entropy T*S EENTRO = 0.00115878 eigenvalues EBANDS = -2665.45534991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35872045 eV energy without entropy = -414.35987923 energy(sigma->0) = -414.35910671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2626 total energy-change (2. order) :-0.2647745E-04 (-0.2122001E-07) number of electron 674.0000011 magnetization -0.0005037 augmentation part 200.2222831 magnetization -0.0005819 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.289732 electrons x Angstroem Tr[quadrupol] -14423.925619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002456 eV added-field ion interaction 9.480576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95595E-04 rms(broyden)= 0.89099E-04 rms(prec ) = 0.10185E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0508 7.9042 6.1778 3.6651 2.5585 1.9448 1.7128 1.7128 1.5242 1.1530 1.1530 1.1350 1.1076 0.9431 0.9063 0.6783 0.6783 0.6423 0.6423 0.0251 0.5602 0.5354 0.4705 0.4047 0.3957 0.1650 0.1739 0.1906 0.2237 0.2237 0.2291 0.3484 0.3369 0.3261 0.3261 0.2452 0.2470 0.2585 0.2738 0.3027 0.2855 0.2943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.13034603 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401638.89099698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45460786 PAW double counting = 63335.30811608 -61714.97967792 entropy T*S EENTRO = 0.00115876 eigenvalues EBANDS = -2665.46586296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35874693 eV energy without entropy = -414.35990569 energy(sigma->0) = -414.35913318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2842 total energy-change (2. order) :-0.2408537E-04 (-0.2892004E-07) number of electron 674.0000011 magnetization -0.0002505 augmentation part 200.2223040 magnetization -0.0003093 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.289773 electrons x Angstroem Tr[quadrupol] -14423.968464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002457 eV added-field ion interaction 10.346463 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92864E-04 rms(broyden)= 0.86154E-04 rms(prec ) = 0.10315E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0606 8.1337 6.5891 3.6984 2.6826 1.9448 1.7538 1.7538 1.4612 1.4612 1.1079 1.1079 1.1300 0.9332 0.9332 0.6736 0.6736 0.6813 0.6813 0.0326 0.5598 0.5598 0.4770 0.4035 0.3948 0.3607 0.3607 0.1650 0.1740 0.1820 0.2059 0.3339 0.3237 0.2250 0.2250 0.2293 0.3028 0.3028 0.2836 0.2739 0.2721 0.2471 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.99623153 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401638.85743646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45450337 PAW double counting = 63335.31992995 -61714.99148199 entropy T*S EENTRO = 0.00115943 eigenvalues EBANDS = -2666.36523905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35877101 eV energy without entropy = -414.35993044 energy(sigma->0) = -414.35915749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2732 total energy-change (2. order) :-0.2649301E-04 (-0.2618895E-07) number of electron 674.0000011 magnetization -0.0000798 augmentation part 200.2223020 magnetization -0.0001425 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.289718 electrons x Angstroem Tr[quadrupol] -14423.968244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002456 eV added-field ion interaction 10.344511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55359E-04 rms(broyden)= 0.43182E-04 rms(prec ) = 0.49332E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0805 8.6290 6.9388 3.7255 2.8283 2.0099 1.9429 1.6312 1.6312 1.5509 1.0505 1.0505 1.1062 0.9345 0.9345 0.6658 0.6658 0.7114 0.6814 0.6814 0.6220 0.0382 0.5417 0.4359 0.4014 0.3932 0.1649 0.1733 0.1733 0.1953 0.3541 0.2230 0.2230 0.2293 0.3408 0.3342 0.3216 0.3027 0.3027 0.2844 0.2689 0.2738 0.2470 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.99428053 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401638.84132225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45442881 PAW double counting = 63335.31800634 -61714.98950294 entropy T*S EENTRO = 0.00115879 eigenvalues EBANDS = -2666.37940900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35879751 eV energy without entropy = -414.35995629 energy(sigma->0) = -414.35918377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2517 total energy-change (2. order) :-0.1778155E-04 (-0.1575963E-07) number of electron 674.0000011 magnetization 0.0000068 augmentation part 200.2223068 magnetization -0.0000610 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.289679 electrons x Angstroem Tr[quadrupol] -14423.968036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002455 eV added-field ion interaction 10.343119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47275E-04 rms(broyden)= 0.32176E-04 rms(prec ) = 0.35884E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0994 9.0784 7.2530 3.7198 2.8727 2.2485 1.9425 1.6651 1.6651 1.5536 1.1404 1.1404 1.1093 0.9363 0.9363 0.8258 0.6664 0.6664 0.6866 0.6866 0.6326 0.0402 0.5472 0.4965 0.4364 0.4013 0.3862 0.1648 0.1729 0.1729 0.3669 0.1925 0.3403 0.2214 0.2214 0.2308 0.3267 0.2471 0.2488 0.3151 0.2685 0.2739 0.2831 0.3025 0.2925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.99288975 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401638.82864811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45438658 PAW double counting = 63335.31523071 -61714.98670784 entropy T*S EENTRO = 0.00115900 eigenvalues EBANDS = -2666.39068758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35881529 eV energy without entropy = -414.35997428 energy(sigma->0) = -414.35920162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2454 total energy-change (2. order) :-0.1408047E-04 (-0.1584841E-07) number of electron 674.0000011 magnetization -0.0000556 augmentation part 200.2223059 magnetization -0.0001165 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.289647 electrons x Angstroem Tr[quadrupol] -14423.967905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002454 eV added-field ion interaction 10.341963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50239E-04 rms(broyden)= 0.36399E-04 rms(prec ) = 0.40102E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1207 9.5589 6.5287 3.5896 2.7908 2.0124 1.8349 1.4755 1.4755 1.1829 1.1829 1.2668 0.9977 0.9977 0.7709 0.7709 0.6096 0.6096 0.6467 0.0475 0.5863 0.4941 0.4549 0.3963 0.1713 0.1763 0.1945 0.1945 0.3711 0.3525 0.3331 0.3231 0.3164 0.2322 0.2382 0.2468 0.2712 0.2712 0.2700 0.2892 0.2946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.99173432 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401638.81998330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45435591 PAW double counting = 63335.30905810 -61714.98052830 entropy T*S EENTRO = 0.00115898 eigenvalues EBANDS = -2666.39818727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35882937 eV energy without entropy = -414.35998834 energy(sigma->0) = -414.35921569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2377 total energy-change (2. order) :-0.8341522E-05 (-0.1172303E-07) number of electron 674.0000011 magnetization -0.0000556 augmentation part 200.2223059 magnetization -0.0001165 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.289655 electrons x Angstroem Tr[quadrupol] -14423.967471 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002455 eV added-field ion interaction 10.342251 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.99202165 Ewald energy TEWEN = 351848.13292890 -Hartree energ DENC = -401638.80738405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.45433085 PAW double counting = 63335.30742710 -61714.97892135 entropy T*S EENTRO = 0.00115908 eigenvalues EBANDS = -2666.41103320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35883771 eV energy without entropy = -414.35999679 energy(sigma->0) = -414.35922407 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -74.0642 2 -74.0620 3 -74.0652 4 -74.0593 5 -74.0603 6 -74.0452 7 -74.0625 8 -74.0585 9 -74.0504 10 -74.0613 11 -74.0643 12 -74.0627 13 -74.0494 14 -74.0604 15 -74.0600 16 -74.0488 17 -74.5690 18 -74.5582 19 -74.5647 20 -74.5474 21 -74.5627 22 -74.5486 23 -74.5593 24 -74.5470 25 -74.5636 26 -74.5626 27 -74.5487 28 -74.5444 29 -74.5795 30 -74.5761 31 -74.5406 32 -74.5740 33 -74.5285 34 -74.5038 35 -74.5708 36 -74.5367 37 -74.5298 38 -74.5370 39 -74.5384 40 -74.5352 41 -74.5333 42 -74.5342 43 -74.5308 44 -74.5366 45 -74.5362 46 -74.5416 47 -74.5372 48 -74.5332 49 -74.0635 50 -74.0096 51 -74.2489 52 -74.0253 53 -73.9851 54 -74.0283 55 -74.0036 56 -74.0431 57 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.73520 E6 (eV) : -19.9472 E8 (eV) : -17.7880 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65223 1353.65223 1353.65223 Ewald 387397.99438386471.21093************ -364.66116 217.64422 184.41425 Hartree397487.50937396797.90716************ -181.68250 133.39737 196.27204 E(xc) -2992.66627 -2993.35789 -3011.55186 -0.63774 0.31063 -0.06494 Local ************************802497.12906 516.70297 -339.77466 -387.04765 n-local 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length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.375E+00 -.224E+00 0.287E+04 0.380E+00 0.228E+00 -.287E+04 -.101E-01 0.537E-02 -.116E+01 -.141E-03 -.211E-03 0.114E-03 -.115E+00 -.204E+00 0.287E+04 0.108E+00 0.211E+00 -.287E+04 0.389E-02 -.110E-01 -.116E+01 -.133E-03 -.646E-04 0.291E-04 -.419E+00 -.609E+00 0.287E+04 0.411E+00 0.603E+00 -.287E+04 0.126E-01 0.105E-01 -.116E+01 0.179E-04 -.115E-03 0.169E-03 -.146E+00 -.500E+00 0.287E+04 0.152E+00 0.521E+00 -.287E+04 -.281E-02 -.108E-01 -.121E+01 0.112E-03 -.501E-04 0.877E-04 -.292E+00 0.769E-01 0.287E+04 0.287E+00 -.995E-01 -.287E+04 -.582E-02 0.151E-01 -.118E+01 -.279E-04 -.141E-04 0.238E-03 -.589E+00 0.282E-01 0.287E+04 0.549E+00 -.434E-01 -.287E+04 0.276E-01 0.118E-01 -.122E+01 0.132E-03 0.184E-03 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0.971E+01 -.697E+01 -.282E-04 0.183E-04 -.215E-03 ----------------------------------------------------------------------------------------------- -.196E+02 -.111E+02 0.173E+02 0.256E-12 -.142E-12 -.136E-11 0.196E+02 0.111E+02 -.173E+02 -.341E-04 -.152E-04 0.263E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05618 6.38765 0.01715 -0.005381 0.009662 -0.218412 9.67032 8.78797 0.01709 -0.003360 -0.003832 -0.226455 8.28451 6.38762 0.01718 0.004984 0.004947 -0.213260 6.89864 8.78806 0.01693 0.002476 0.010835 -0.251400 12.44200 3.98716 0.01713 -0.011224 -0.007511 -0.216110 11.05613 1.58680 0.01693 -0.012986 -0.003213 -0.250834 9.67034 3.98721 0.01698 -0.000457 -0.001389 -0.244984 2.74095 1.58681 0.01712 -0.012186 -0.001588 -0.219547 15.21377 8.78812 0.01706 -0.003564 0.021442 -0.230997 13.82790 6.38770 0.01715 -0.006060 0.016587 -0.217309 12.44205 8.78800 0.01701 -0.002742 0.003096 -0.240124 5.51274 6.38766 0.01718 -0.001283 0.011563 -0.211620 8.28457 1.58676 0.01700 0.013298 -0.010406 -0.241539 6.89869 3.98720 0.01717 0.010809 -0.001684 -0.211730 5.51280 1.58679 0.01716 0.007097 -0.006245 -0.214391 4.12689 3.98722 0.01704 -0.001678 0.000717 -0.234052 12.44198 7.18754 2.28292 -0.007355 -0.025722 0.204709 11.05623 4.78735 2.28281 0.012446 0.003349 0.189084 9.67032 7.18761 2.28313 0.001069 -0.011262 0.241731 13.82825 4.78716 2.28351 0.057237 -0.028256 0.301387 11.05606 9.58800 2.28286 -0.019369 -0.011579 0.196806 4.12681 2.38725 2.28338 -0.007029 0.049437 0.281574 8.28456 9.58807 2.28278 0.019339 -0.001395 0.182337 12.44254 2.38721 2.28338 0.086985 0.043943 0.280024 8.28438 4.78742 2.28288 -0.007130 0.016929 0.198959 6.89860 7.18766 2.28289 0.005530 -0.005354 0.202338 5.51242 4.78718 2.28347 -0.046914 -0.021987 0.291645 15.21375 7.18724 2.28306 0.002872 -0.072447 0.225844 9.67042 2.38677 2.28281 0.019836 -0.024095 0.188777 13.82794 9.58811 2.28289 0.009718 0.005166 0.200074 6.89819 2.38709 2.28310 -0.062875 0.024223 0.231764 16.59962 9.58805 2.28279 0.003892 -0.003522 0.185196 5.50629 3.18404 4.55364 -0.012859 -0.002115 -0.025274 4.12962 5.57709 4.55869 -0.010513 0.036427 -0.092802 2.75126 3.18664 4.56150 0.080588 0.025142 0.114115 12.44159 5.58156 4.54016 0.002099 -0.004530 0.026699 6.90341 0.78241 4.53607 -0.002793 0.005304 0.033898 11.05875 7.98167 4.53940 0.005043 0.009102 0.024597 4.12720 0.77801 4.53885 0.008115 0.007318 0.031765 13.83110 7.98329 4.53501 0.005973 0.002172 0.024444 9.67083 5.57920 4.54185 0.000908 -0.008423 0.026690 8.28893 3.17789 4.53224 0.001648 -0.009252 0.016162 6.90070 5.58535 4.54183 0.003262 -0.027121 0.012556 11.05930 3.17898 4.53606 -0.006739 0.004944 0.037377 8.28429 7.98181 4.54018 -0.003843 0.006629 0.024151 1.35386 0.78278 4.53471 0.000776 -0.001011 0.034693 5.51115 7.98376 4.53650 -0.004803 0.012789 0.014545 9.67234 0.78157 4.54309 -0.010256 0.005114 0.038474 6.92357 3.96855 6.81532 0.032455 0.013306 0.079845 5.52150 1.55305 6.83419 -0.020251 0.030521 0.027017 4.12423 3.96577 6.88914 0.019704 0.141122 -0.068612 8.28988 1.56973 6.85120 0.003238 0.043102 0.093204 5.52263 6.39350 6.83923 0.093607 0.065898 -0.165172 15.21323 8.78026 6.84279 0.025086 -0.023307 -0.003984 13.81533 6.38832 6.83609 -0.002855 0.021117 -0.077014 12.44438 8.77403 6.84302 0.001083 -0.003977 -0.025261 2.73515 1.55551 6.83624 0.007952 0.016931 0.025666 12.42578 3.97508 6.83951 0.015355 0.002420 0.004448 11.05766 1.57309 6.84566 -0.003621 -0.002185 -0.028665 9.67803 3.97317 6.84921 -0.024188 0.008226 0.018420 9.67291 8.76922 6.84403 -0.000302 -0.000368 -0.021196 8.29556 6.37711 6.85486 -0.061813 -0.029394 0.060535 6.90309 8.77652 6.84168 -0.024061 -0.032517 -0.012687 11.05533 6.37570 6.84664 -0.003887 0.000037 -0.026128 7.57604 3.37167 9.49601 -1.509025 3.587709 0.597611 7.49071 5.07237 9.21066 0.934113 1.550581 -1.169907 5.31821 4.38740 9.40246 1.713502 -0.372918 0.326760 4.17610 5.33370 9.34713 -0.876464 2.009775 0.301604 7.10749 4.47194 9.86617 -1.237441 -4.909314 -4.809036 4.41088 4.45284 9.12490 -1.233562 -1.928338 -0.448907 8.60841 4.22767 11.42077 6.728894 0.869045 1.286505 6.43543 5.48429 11.98937 -0.642433 3.926349 0.720580 7.25634 4.41336 11.60968 -4.037690 -5.026721 3.012798 ----------------------------------------------------------------------------------- total drift: 0.000203 0.000028 0.002474 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.0940422336 eV energy without entropy= -452.0952013155 energy(sigma->0) = -452.09442859 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.798 3 0.377 0.218 7.203 7.798 4 0.376 0.217 7.204 7.798 5 0.376 0.218 7.204 7.798 6 0.377 0.217 7.206 7.799 7 0.376 0.217 7.204 7.798 8 0.376 0.218 7.204 7.798 9 0.376 0.217 7.205 7.799 10 0.376 0.218 7.204 7.798 11 0.377 0.217 7.204 7.798 12 0.376 0.218 7.204 7.798 13 0.377 0.217 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 0.217 7.204 7.798 17 0.367 0.277 7.198 7.842 18 0.367 0.277 7.199 7.843 19 0.367 0.277 7.198 7.842 20 0.366 0.275 7.199 7.840 21 0.367 0.277 7.199 7.843 22 0.366 0.275 7.199 7.841 23 0.367 0.277 7.199 7.843 24 0.366 0.276 7.200 7.843 25 0.367 0.277 7.199 7.842 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 0.367 0.278 7.197 7.842 30 0.367 0.277 7.197 7.842 31 0.366 0.276 7.201 7.844 32 0.367 0.277 7.197 7.842 33 0.365 0.273 7.196 7.834 34 0.364 0.271 7.199 7.834 35 0.366 0.274 7.189 7.829 36 0.365 0.273 7.198 7.835 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.198 7.837 41 0.365 0.272 7.198 7.835 42 0.366 0.273 7.199 7.838 43 0.366 0.272 7.198 7.837 44 0.366 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 0.366 0.273 7.198 7.836 48 0.365 0.273 7.199 7.837 49 0.377 0.223 7.215 7.814 50 0.375 0.214 7.208 7.796 51 0.351 0.229 7.179 7.760 52 0.375 0.216 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 0.374 0.213 7.206 7.793 58 0.374 0.213 7.207 7.794 59 0.375 0.214 7.202 7.791 60 0.375 0.217 7.202 7.794 61 0.376 0.215 7.201 7.792 62 0.377 0.218 7.204 7.799 63 0.376 0.215 7.200 7.791 64 0.376 0.215 7.200 7.792 65 0.804 0.290 0.151 1.244 66 1.153 0.667 0.362 2.182 67 1.205 0.730 0.382 2.318 68 1.221 0.690 0.391 2.302 69 0.152 0.636 0.000 0.788 70 0.146 0.648 0.000 0.794 71 0.153 0.641 0.000 0.794 72 0.154 0.633 0.000 0.787 73 0.506 0.710 0.164 1.381 -------------------------------------------------- tot 29.22 21.36 462.31 512.89 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 -0.000 -0.000 -0.000 2 -0.000 -0.000 -0.000 -0.000 3 -0.000 -0.000 0.000 0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 -0.000 -0.000 -0.000 11 -0.000 -0.000 -0.000 -0.000 12 -0.000 -0.000 0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 -0.000 0.000 0.000 15 -0.000 -0.000 0.000 -0.000 16 -0.000 -0.000 0.000 -0.000 17 0.000 -0.000 0.000 0.000 18 0.000 0.000 0.000 0.000 19 0.000 -0.000 0.000 0.000 20 0.000 0.000 0.000 0.000 21 0.000 -0.000 0.000 0.000 22 0.000 0.000 0.000 0.000 23 0.000 0.000 0.000 0.000 24 -0.000 0.000 -0.000 -0.000 25 0.000 -0.000 0.000 0.000 26 0.000 -0.000 0.000 0.000 27 0.000 -0.000 0.000 0.000 28 -0.000 0.000 0.000 0.000 29 0.000 0.000 0.000 0.000 30 0.000 0.000 0.000 0.000 31 0.000 -0.000 0.000 0.000 32 -0.000 0.000 -0.000 -0.000 33 0.000 -0.000 0.000 0.000 34 0.000 -0.000 0.000 0.000 35 -0.000 -0.000 0.000 -0.000 36 -0.000 -0.000 0.000 0.000 37 0.000 -0.000 0.000 0.000 38 0.000 -0.000 0.000 0.000 39 0.000 -0.000 0.000 0.000 40 -0.000 -0.000 0.000 0.000 41 0.000 -0.000 0.000 0.000 42 0.000 -0.000 0.000 0.000 43 0.000 -0.000 0.000 0.000 44 0.000 0.000 0.000 0.000 45 0.000 -0.000 0.000 0.000 46 0.000 0.000 0.000 0.000 47 0.000 -0.000 0.000 0.000 48 0.000 -0.000 0.000 0.000 49 -0.000 -0.000 0.000 0.000 50 0.000 -0.000 0.000 0.000 51 -0.000 -0.000 0.000 -0.000 52 0.000 -0.000 0.000 0.000 53 0.000 -0.000 0.000 0.000 54 0.000 -0.000 0.000 0.000 55 0.000 -0.000 0.000 0.000 56 0.000 -0.000 0.000 0.000 57 0.000 -0.000 0.000 0.000 58 0.000 -0.000 0.000 0.000 59 0.000 -0.000 0.000 0.000 60 0.000 -0.000 0.000 0.000 61 0.000 -0.000 0.000 0.000 62 0.000 -0.000 0.000 0.000 63 0.000 -0.000 0.000 0.000 64 0.000 -0.000 0.000 0.000 65 0.000 0.000 0.000 0.000 66 0.000 -0.000 -0.000 0.000 67 -0.000 0.000 0.000 -0.000 68 -0.000 -0.000 0.000 -0.000 69 0.000 -0.000 0.000 -0.000 70 -0.000 0.000 -0.000 0.000 71 -0.000 -0.000 0.000 -0.000 72 -0.000 -0.000 0.000 -0.000 73 -0.000 0.000 0.000 0.000 -------------------------------------------------- tot -0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 7065.913 User time (sec): 5492.438 System time (sec): 1573.475 Elapsed time (sec): 7071.739 Maximum memory used (kb): 219484. Average memory used (kb): N/A Minor page faults: 159792 Major page faults: 0 Voluntary context switches: 3658