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 2024.09.25 22:10:31 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.665 0.665 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.415 0.915 1.000- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.415 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80 19 2.81 4 0.165 0.915 0.999- 6 2.77 12 2.77 2 2.77 8 2.77 3 2.77 9 2.77 32 2.80 26 2.80 23 2.81 5 0.915 0.415 1.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.81 20 2.81 6 0.915 0.165 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.80 29 2.80 24 2.83 7 0.665 0.415 1.000- 6 2.77 5 2.77 13 2.77 14 2.77 1 2.77 3 2.77 25 2.80 29 2.81 18 2.81 8 0.165 0.165 0.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.914 0.916 0.999- 13 2.77 11 2.77 6 2.77 4 2.77 12 2.77 10 2.77 30 2.80 32 2.80 28 2.81 10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 9 2.77 16 2.77 28 2.80 17 2.80 20 2.82 11 0.665 0.915 1.000- 10 2.77 15 2.77 9 2.77 1 2.77 2 2.77 13 2.77 30 2.81 21 2.81 17 2.81 12 0.165 0.665 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.80 26 2.80 27 2.81 13 0.665 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.80 29 2.81 31 2.81 14 0.415 0.415 1.000- 15 2.77 7 2.77 13 2.77 16 2.77 12 2.77 3 2.77 25 2.80 31 2.80 27 2.81 15 0.415 0.165 1.000- 11 2.77 8 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.80 21 2.80 22 2.82 16 0.165 0.415 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.81 22 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 36 2.77 19 2.77 28 2.77 21 2.77 20 2.78 30 2.78 10 2.80 1 2.80 11 2.81 18 0.748 0.499 0.079- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 29 2.77 24 2.77 25 2.77 20 2.77 5 2.79 1 2.80 7 2.81 19 0.498 0.749 0.079- 45 2.76 38 2.76 41 2.76 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77 23 2.77 1 2.80 3 2.81 2 2.81 20 0.999 0.498 0.079- 34 2.76 36 2.76 24 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.78 35 2.78 16 2.81 5 2.81 10 2.82 21 0.498 0.998 0.079- 38 2.76 37 2.76 23 2.77 39 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.78 15 2.80 2 2.80 11 2.81 22 0.248 0.249 0.080- 33 2.75 39 2.76 24 2.76 20 2.76 27 2.76 31 2.76 23 2.77 21 2.78 35 2.78 16 2.81 8 2.81 15 2.82 23 0.248 0.999 0.079- 45 2.76 21 2.77 46 2.77 39 2.77 24 2.77 19 2.77 26 2.77 32 2.77 22 2.77 8 2.79 2 2.80 4 2.81 24 0.999 0.249 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.79 8 2.80 5 2.81 6 2.83 25 0.498 0.499 0.079- 43 2.76 42 2.76 41 2.77 19 2.77 18 2.77 29 2.77 26 2.77 31 2.77 27 2.78 14 2.80 7 2.80 3 2.80 26 0.248 0.749 0.079- 43 2.75 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77 27 2.78 3 2.80 12 2.80 4 2.80 27 0.248 0.498 0.079- 43 2.75 20 2.76 22 2.76 31 2.77 34 2.77 28 2.77 33 2.77 25 2.78 26 2.78 16 2.80 14 2.81 12 2.81 28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 34 2.78 30 2.78 32 2.78 10 2.80 12 2.80 9 2.81 29 0.748 0.249 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.80 7 2.81 13 2.81 30 0.748 0.999 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.78 28 2.78 13 2.80 9 2.80 11 2.81 31 0.497 0.249 0.079- 42 2.75 37 2.76 22 2.76 27 2.77 21 2.77 25 2.77 30 2.77 33 2.78 29 2.78 15 2.80 14 2.80 13 2.81 32 0.998 0.999 0.079- 47 2.75 29 2.77 48 2.77 46 2.77 23 2.77 30 2.77 26 2.77 24 2.78 28 2.78 6 2.80 4 2.80 9 2.80 33 0.330 0.332 0.157- 49 2.74 35 2.74 22 2.75 34 2.76 27 2.77 39 2.77 31 2.78 37 2.78 43 2.78 42 2.79 50 2.80 51 2.85 34 0.082 0.582 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 36 2.77 40 2.77 28 2.78 43 2.78 53 2.78 47 2.78 55 2.80 51 2.84 35 0.083 0.333 0.158- 33 2.74 34 2.76 36 2.77 39 2.77 22 2.78 44 2.78 46 2.78 20 2.78 58 2.79 57 2.79 24 2.79 51 2.80 36 0.832 0.582 0.157- 20 2.76 18 2.77 41 2.77 17 2.77 44 2.77 38 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.81 37 0.582 0.082 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 40 2.77 38 2.77 48 2.77 39 2.77 33 2.78 50 2.80 56 2.81 52 2.81 38 0.582 0.832 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.332 0.081 0.157- 22 2.76 45 2.77 21 2.77 46 2.77 23 2.77 38 2.77 33 2.77 35 2.77 37 2.77 50 2.79 61 2.80 57 2.80 40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77 36 2.78 55 2.79 54 2.80 56 2.81 41 0.582 0.581 0.156- 18 2.76 19 2.76 36 2.77 25 2.77 43 2.77 42 2.77 44 2.77 38 2.78 45 2.78 60 2.80 62 2.80 64 2.80 42 0.582 0.331 0.156- 29 2.75 49 2.75 31 2.75 25 2.76 48 2.76 37 2.77 41 2.77 44 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.332 0.582 0.156- 27 2.75 26 2.75 25 2.76 49 2.76 45 2.77 41 2.77 34 2.78 47 2.78 42 2.78 33 2.78 53 2.79 62 2.82 44 0.832 0.331 0.156- 24 2.75 46 2.76 29 2.76 18 2.77 48 2.77 36 2.77 41 2.77 42 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.77 26 2.77 43 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.81 62 2.81 46 0.082 0.082 0.156- 24 2.75 44 2.76 23 2.77 39 2.77 47 2.77 32 2.77 48 2.77 45 2.77 35 2.78 57 2.80 63 2.80 59 2.80 47 0.081 0.833 0.156- 32 2.75 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.78 63 2.81 54 2.81 48 0.832 0.082 0.156- 47 2.76 42 2.76 29 2.77 44 2.77 30 2.77 32 2.77 40 2.77 46 2.77 37 2.77 54 2.80 59 2.80 52 2.80 49 0.416 0.415 0.233- 66 2.67 65 2.68 33 2.74 42 2.75 43 2.76 60 2.77 52 2.77 62 2.78 50 2.79 53 2.80 51 2.80 50 0.416 0.163 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.80 51 2.80 33 2.80 51 0.163 0.415 0.238- 68 2.69 67 2.71 58 2.77 55 2.78 57 2.79 35 2.80 50 2.80 49 2.80 53 2.81 34 2.84 33 2.85 52 0.665 0.164 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.165 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80 51 2.81 54 0.915 0.915 0.235- 53 2.76 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80 47 2.81 55 0.913 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 53 2.80 34 2.80 56 0.665 0.915 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.81 40 2.81 57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.79 35 2.79 58 2.79 46 2.80 39 2.80 58 0.913 0.415 0.236- 60 2.75 64 2.76 59 2.77 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80 36 2.81 59 0.915 0.165 0.236- 54 2.76 58 2.77 57 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.665 0.415 0.236- 58 2.75 49 2.77 59 2.77 64 2.77 62 2.77 52 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80 45 2.81 62 0.416 0.665 0.236- 64 2.76 61 2.76 53 2.77 63 2.77 60 2.77 49 2.78 41 2.80 45 2.81 43 2.82 63 0.165 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.80 47 2.81 64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.80 38 2.81 65 0.507 0.361 0.320- 69 0.99 66 1.57 49 2.68 66 0.417 0.523 0.315- 69 0.99 65 1.57 67 2.36 49 2.67 67 0.252 0.449 0.321- 70 1.00 68 1.57 66 2.36 51 2.71 68 0.090 0.550 0.319- 70 0.98 67 1.57 51 2.69 69 0.413 0.441 0.327- 65 0.99 66 0.99 70 0.161 0.451 0.317- 68 0.98 67 1.00 71 0.557 0.454 0.406- 72 0.302 0.582 0.418- 73 0.429 0.451 0.414- 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 11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552 length of vectors 11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.664514550 0.665445270 0.999668890 0.414742430 0.915216040 0.999604770 0.414698790 0.665481210 0.999590280 0.164570870 0.915493800 0.999410050 0.914692470 0.415293690 0.999956590 0.914554230 0.165450420 0.999609110 0.664783970 0.415234370 0.999511840 0.164631240 0.165497650 0.000013290 0.914404990 0.915603410 0.999434530 0.914464870 0.665422650 0.999738800 0.664634880 0.915321080 0.999519470 0.164544770 0.665474110 0.999579450 0.664879700 0.165186260 0.999565700 0.414746090 0.415214790 0.999599060 0.414698890 0.165193110 0.999882430 0.164581720 0.415231330 0.999894860 0.748177420 0.748341930 0.078871070 0.748301340 0.498653150 0.078867220 0.498235870 0.748527590 0.078968760 0.998748930 0.498252230 0.079487120 0.498006260 0.998475740 0.078902180 0.247874080 0.249183160 0.079617940 0.248345400 0.998780090 0.078797480 0.998971830 0.249279330 0.079401260 0.498254310 0.498585740 0.078562760 0.248154500 0.748789550 0.078574530 0.247911300 0.498414680 0.078957750 0.998279120 0.748134040 0.078691320 0.748483090 0.248542750 0.078827530 0.748024070 0.998845270 0.078775760 0.497432010 0.248801490 0.078868430 0.998014120 0.999193370 0.078606530 0.330352470 0.332059460 0.156860160 0.081747240 0.581658870 0.156801210 0.082625760 0.332680830 0.158107120 0.831510020 0.581588000 0.156638590 0.581630820 0.081999160 0.156398450 0.581903860 0.831721810 0.156429030 0.331661950 0.081378670 0.156709410 0.831712960 0.832188930 0.156122020 0.582089690 0.581189130 0.156366030 0.582305570 0.331069110 0.155909740 0.331729630 0.582445380 0.155837240 0.832455340 0.331336520 0.156414330 0.331319870 0.832155170 0.156231060 0.081537170 0.082337130 0.156436260 0.080866930 0.832862170 0.155764730 0.831775720 0.081998070 0.156483260 0.415899080 0.414634380 0.233098970 0.416094200 0.162996020 0.235533870 0.162993070 0.415391940 0.237835480 0.665478170 0.164418620 0.235823370 0.164632530 0.667639260 0.234412910 0.914853480 0.915399600 0.235483760 0.912734300 0.666965450 0.235239320 0.665116730 0.914817230 0.235584160 0.165305520 0.163079440 0.236039750 0.913045130 0.415005030 0.235956600 0.915017470 0.164631470 0.235761020 0.665441310 0.414738540 0.235518180 0.415377710 0.914312850 0.235669710 0.415613070 0.665217410 0.235612320 0.165249510 0.914926000 0.235380480 0.664673540 0.664992640 0.235723060 0.506713240 0.361463210 0.320273950 0.416597240 0.523444390 0.314878570 0.251766770 0.448517290 0.321352710 0.089909360 0.549708840 0.319048390 0.412975100 0.441159370 0.326579740 0.160979250 0.450839730 0.316634680 0.556528080 0.453799100 0.405536170 0.301638380 0.582245260 0.418241590 0.428948840 0.450748660 0.413697250 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) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 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 13.205630 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 11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552 length of vectors 11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 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) 0.66451455 0.66544527 0.99966889 0.41474243 0.91521604 0.99960477 0.41469879 0.66548121 0.99959028 0.16457087 0.91549380 0.99941005 0.91469247 0.41529369 0.99995659 0.91455423 0.16545042 0.99960911 0.66478397 0.41523437 0.99951184 0.16463124 0.16549765 0.00001329 0.91440499 0.91560341 0.99943453 0.91446487 0.66542265 0.99973880 0.66463488 0.91532108 0.99951947 0.16454477 0.66547411 0.99957945 0.66487970 0.16518626 0.99956570 0.41474609 0.41521479 0.99959906 0.41469889 0.16519311 0.99988243 0.16458172 0.41523133 0.99989486 0.74817742 0.74834193 0.07887107 0.74830134 0.49865315 0.07886722 0.49823587 0.74852759 0.07896876 0.99874893 0.49825223 0.07948712 0.49800626 0.99847574 0.07890218 0.24787408 0.24918316 0.07961794 0.24834540 0.99878009 0.07879748 0.99897183 0.24927933 0.07940126 0.49825431 0.49858574 0.07856276 0.24815450 0.74878955 0.07857453 0.24791130 0.49841468 0.07895775 0.99827912 0.74813404 0.07869132 0.74848309 0.24854275 0.07882753 0.74802407 0.99884527 0.07877576 0.49743201 0.24880149 0.07886843 0.99801412 0.99919337 0.07860653 0.33035247 0.33205946 0.15686016 0.08174724 0.58165887 0.15680121 0.08262576 0.33268083 0.15810712 0.83151002 0.58158800 0.15663859 0.58163082 0.08199916 0.15639845 0.58190386 0.83172181 0.15642903 0.33166195 0.08137867 0.15670941 0.83171296 0.83218893 0.15612202 0.58208969 0.58118913 0.15636603 0.58230557 0.33106911 0.15590974 0.33172963 0.58244538 0.15583724 0.83245534 0.33133652 0.15641433 0.33131987 0.83215517 0.15623106 0.08153717 0.08233713 0.15643626 0.08086693 0.83286217 0.15576473 0.83177572 0.08199807 0.15648326 0.41589908 0.41463438 0.23309897 0.41609420 0.16299602 0.23553387 0.16299307 0.41539194 0.23783548 0.66547817 0.16441862 0.23582337 0.16463253 0.66763926 0.23441291 0.91485348 0.91539960 0.23548376 0.91273430 0.66696545 0.23523932 0.66511673 0.91481723 0.23558416 0.16530552 0.16307944 0.23603975 0.91304513 0.41500503 0.23595660 0.91501747 0.16463147 0.23576102 0.66544131 0.41473854 0.23551818 0.41537771 0.91431285 0.23566971 0.41561307 0.66521741 0.23561232 0.16524951 0.91492600 0.23538048 0.66467354 0.66499264 0.23572306 0.50671324 0.36146321 0.32027395 0.41659724 0.52344439 0.31487857 0.25176677 0.44851729 0.32135271 0.08990936 0.54970884 0.31904839 0.41297510 0.44115937 0.32657974 0.16097925 0.45083973 0.31663468 0.55652808 0.45379910 0.40553617 0.30163838 0.58224526 0.41824159 0.42894884 0.45074866 0.41369725 position of ions in cartesian coordinates (Angst): 11.05626865 6.38929731 29.04279094 9.67166192 8.78748057 29.04092810 8.28678560 6.38964239 29.04050713 6.89957466 8.79014749 29.03527101 12.44326345 3.98745768 29.05114931 11.05673717 1.58857831 29.04105418 9.67222412 3.98688812 29.03822826 2.74267797 1.58903179 0.00038611 15.21351800 8.79119992 29.03598221 13.82731740 6.38908012 29.04482199 12.44277675 8.78848912 29.03844993 5.51331369 6.38957422 29.04019249 8.28715633 1.58604197 29.03979302 6.89997067 3.98670012 29.04076221 5.51346474 1.58610774 29.04899479 4.12651507 3.98685893 29.04935591 12.44336398 7.18523265 2.29139470 11.06060065 4.78783662 2.29128285 9.67331627 7.18701527 2.29423283 13.83506550 4.78398717 2.30929244 11.05634563 9.58690165 2.29229852 4.12948942 2.39254130 2.31309307 8.29006785 9.58982388 2.28925673 12.45736799 2.39346468 2.30679800 8.28798061 4.78718938 2.28243755 6.90214135 7.18953049 2.28277950 5.51150449 4.78554694 2.29391296 15.21506403 7.18323658 2.28617253 9.67614125 2.38639238 2.29012976 13.83031649 9.59044971 2.28862572 6.89419740 2.38887668 2.29131800 16.60386079 9.59379200 2.28370918 5.50333967 3.18828115 4.55716576 4.13072020 5.58481910 4.55545312 2.76026300 3.19424726 4.59339295 12.44287212 5.58413864 4.55072861 6.90304083 0.78731796 4.54375197 11.06211787 7.98580764 4.54464039 4.12822137 0.78136030 4.55278611 13.83431577 7.99029271 4.53572101 9.67536281 5.58030887 4.54281009 8.29122848 3.17877227 4.52955376 6.90660988 5.59237080 4.52744746 11.06609627 3.18133982 4.54421332 8.28632060 7.98996856 4.53888888 1.36042618 0.79056299 4.54485044 5.51349318 7.99675685 4.52534087 9.67636622 0.78730749 4.54621590 6.90953628 3.98112730 6.77208696 5.51675494 1.56501230 6.84282667 4.10979220 3.98840104 6.90969399 8.28953613 1.57867145 6.85123735 5.52628908 6.41036298 6.81026008 15.21736056 8.78924303 6.84137086 13.81668318 6.40389337 6.83426929 12.44532590 8.78365138 6.84428772 2.73674842 1.56581326 6.85752371 12.42339938 3.98468611 6.85510800 11.05733326 1.58071513 6.84942593 9.67676338 3.98212739 6.84237084 9.67369842 8.77880856 6.84677315 8.29545976 6.38710950 6.84510583 6.90395110 8.78469574 6.83837032 11.05552223 6.38495136 6.84832310 7.62163206 3.47060235 9.30473026 7.52045954 5.02587062 9.14798147 5.27764602 4.30645531 9.33607084 4.04409942 5.27804971 9.26912479 7.02415836 4.23580797 9.48792866 4.28396822 4.32875430 9.19900070 8.68578357 4.35716880 11.78180328 6.57188185 5.59044934 12.15092635 7.25441536 4.32787989 12.01890232 -------------------------------------------------------------------------------------------------------- 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 4707 (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) : 0.4214536E+04 (-0.2538129E+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 264, dipolmoment 0.000000 0.000000 -0.000167 electrons x Angstroem Tr[quadrupol] -14404.306542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010436 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64177371 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -400375.58784529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32647154 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00016966 eigenvalues EBANDS = 2460.51954508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4214.53566221 eV energy without entropy = 4214.53583187 energy(sigma->0) = 4214.53571876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4321169E+04 (-0.3926387E+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 264, dipolmoment 0.000000 0.000000 -0.000167 electrons x Angstroem Tr[quadrupol] -14404.306542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010436 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64177371 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -400375.58784529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32647154 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00123168 eigenvalues EBANDS = -1860.65120071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.63368224 eV energy without entropy = -106.63491391 energy(sigma->0) = -106.63409280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3208042E+03 (-0.3000521E+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 264, dipolmoment 0.000000 0.000000 -0.000167 electrons x Angstroem Tr[quadrupol] -14404.306542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010436 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64177371 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -400375.58784529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32647154 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01322664 eigenvalues EBANDS = -2181.46739360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.43788017 eV energy without entropy = -427.45110680 energy(sigma->0) = -427.44228905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8444422E+01 (-0.8348055E+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 264, dipolmoment 0.000000 0.000000 -0.000167 electrons x Angstroem Tr[quadrupol] -14404.306542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010436 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64177371 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -400375.58784529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32647154 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01377626 eigenvalues EBANDS = -2189.91236503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.88230198 eV energy without entropy = -435.89607823 energy(sigma->0) = -435.88689406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.2780605E+00 (-0.2773605E+00) number of electron 674.0000008 magnetization 69.8744387 augmentation part 188.3487264 magnetization 53.6347901 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.000167 electrons x Angstroem Tr[quadrupol] -14404.306542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99687E+01 rms(broyden)= 0.99683E+01 rms(prec ) = 0.10044E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64177371 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -400375.58784529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32647154 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01380956 eigenvalues EBANDS = -2190.19045879 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.16036243 eV energy without entropy = -436.17417199 energy(sigma->0) = -436.16496562 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9708 total energy-change (2. order) : 0.4808115E+02 (-0.1100860E+02) number of electron 674.0000009 magnetization 66.9904683 augmentation part 199.4290888 magnetization 50.6119992 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.762655 electrons x Angstroem Tr[quadrupol] -14390.963174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017016 eV added-field ion interaction 34.009413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71492E+01 rms(broyden)= 0.71485E+01 rms(prec ) = 0.76003E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9303 0.9303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.64460622 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399512.90833255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96714467 PAW double counting = 52086.19227509 -50378.06039175 entropy T*S EENTRO = 0.02543901 eigenvalues EBANDS = -2953.72391542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.07921159 eV energy without entropy = -388.10465060 energy(sigma->0) = -388.08769126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11135 total energy-change (2. order) :-0.3540529E+03 (-0.3780632E+02) number of electron 674.0000008 magnetization 65.3652631 augmentation part 182.8506920 magnetization 46.6478202 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -5.980249 electrons x Angstroem Tr[quadrupol] -14406.701662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.046265 eV added-field ion interaction -213.151493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14010E+02 rms(broyden)= 0.14009E+02 rms(prec ) = 0.18649E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6387 1.1074 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1139.45445208 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -400413.75579781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.34313193 PAW double counting = 56179.92012715 -54506.20773079 entropy T*S EENTRO = 0.00310580 eigenvalues EBANDS = -2116.67333483 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -742.13208333 eV energy without entropy = -742.13518913 energy(sigma->0) = -742.13311860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10134 total energy-change (2. order) : 0.2402283E+03 (-0.1153119E+02) number of electron 674.0000009 magnetization 62.6206679 augmentation part 196.4586263 magnetization 50.3417283 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 2.847611 electrons x Angstroem Tr[quadrupol] -14408.367000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.237227 eV added-field ion interaction 101.496205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91146E+01 rms(broyden)= 0.91143E+01 rms(prec ) = 0.10498E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6460 1.4337 0.3469 0.1576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1454.91118762 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -400095.63832555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.57613979 PAW double counting = 58191.81254333 -56543.11778100 entropy T*S EENTRO = -0.01150834 eigenvalues EBANDS = -2485.22003134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -501.90381236 eV energy without entropy = -501.89230402 energy(sigma->0) = -501.89997625 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10219 total energy-change (2. order) : 0.1011522E+03 (-0.6849608E+01) number of electron 674.0000009 magnetization 60.4045296 augmentation part 201.5455645 magnetization 47.5426709 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.294215 electrons x Angstroem Tr[quadrupol] -14385.454373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002532 eV added-field ion interaction 12.242226 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50771E+01 rms(broyden)= 0.50770E+01 rms(prec ) = 0.63923E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7099 1.7359 0.5708 0.4082 0.1246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.89190290 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399459.92106366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.65229992 PAW double counting = 60860.34007015 -59240.47742517 entropy T*S EENTRO = 0.01325102 eigenvalues EBANDS = -2906.03463899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.75164068 eV energy without entropy = -400.76489170 energy(sigma->0) = -400.75605769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10246 total energy-change (2. order) :-0.5867426E+00 (-0.4407350E+01) number of electron 674.0000009 magnetization 58.7800955 augmentation part 200.2704121 magnetization 44.4173733 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.896872 electrons x Angstroem Tr[quadrupol] -14402.172590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.105264 eV added-field ion interaction -78.928497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49533E+01 rms(broyden)= 0.49527E+01 rms(prec ) = 0.69631E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6853 1.8943 0.6992 0.3518 0.3518 0.1293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1274.61844864 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399925.79162245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.93235835 PAW double counting = 61344.42689892 -59717.84298944 entropy T*S EENTRO = -0.01753510 eigenvalues EBANDS = -2356.44790531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.33838325 eV energy without entropy = -401.32084816 energy(sigma->0) = -401.33253822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) : 0.1142431E+02 (-0.2436169E+01) number of electron 674.0000009 magnetization 56.8960793 augmentation part 199.5832210 magnetization 41.2902937 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.203229 electrons x Angstroem Tr[quadrupol] -14416.380600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001208 eV added-field ion interaction -8.456325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46788E+01 rms(broyden)= 0.46786E+01 rms(prec ) = 0.60855E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6816 2.2097 0.7661 0.3957 0.3957 0.1335 0.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.19467669 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -400196.83012368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04570189 PAW double counting = 61801.76564401 -60176.06689810 entropy T*S EENTRO = 0.00553880 eigenvalues EBANDS = -2146.81257915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.91407640 eV energy without entropy = -389.91961520 energy(sigma->0) = -389.91592267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9980 total energy-change (2. order) : 0.1429794E+02 (-0.8312894E+00) number of electron 674.0000009 magnetization 55.9859160 augmentation part 200.5782451 magnetization 40.5838724 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.575702 electrons x Angstroem Tr[quadrupol] -14407.396939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009696 eV added-field ion interaction 25.672559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28050E+01 rms(broyden)= 0.28041E+01 rms(prec ) = 0.35003E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6368 2.0621 0.6735 0.6735 0.3452 0.3452 0.1316 0.2265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.31507262 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399990.48648246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.14525531 PAW double counting = 62620.18803795 -61004.47379822 entropy T*S EENTRO = -0.00362528 eigenvalues EBANDS = -2361.08456241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.61613936 eV energy without entropy = -375.61251408 energy(sigma->0) = -375.61493093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10100 total energy-change (2. order) : 0.1788488E+00 (-0.2743548E+00) number of electron 674.0000009 magnetization 55.3862823 augmentation part 200.8996390 magnetization 39.4904162 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.680647 electrons x Angstroem Tr[quadrupol] -14403.682044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013553 eV added-field ion interaction 22.229215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23819E+01 rms(broyden)= 0.23818E+01 rms(prec ) = 0.30629E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5864 2.0667 0.5832 0.5832 0.3830 0.3830 0.3645 0.1323 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.86787142 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399909.30484579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.51806972 PAW double counting = 62266.67442757 -60647.88213287 entropy T*S EENTRO = -0.00411629 eigenvalues EBANDS = -2441.09052744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.43729054 eV energy without entropy = -375.43317425 energy(sigma->0) = -375.43591844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10110 total energy-change (2. order) : 0.9046102E+00 (-0.1158136E+00) number of electron 674.0000009 magnetization 54.1333075 augmentation part 200.9324599 magnetization 38.3702564 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.656531 electrons x Angstroem Tr[quadrupol] -14401.229755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012610 eV added-field ion interaction 17.523930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15905E+01 rms(broyden)= 0.15905E+01 rms(prec ) = 0.19165E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6000 2.1117 0.6975 0.6975 0.6143 0.3673 0.3673 0.1320 0.2065 0.2065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.16352933 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399864.15887195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.84252299 PAW double counting = 62244.49838069 -60625.43281605 entropy T*S EENTRO = -0.01518210 eigenvalues EBANDS = -2479.21420644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.53268039 eV energy without entropy = -374.51749829 energy(sigma->0) = -374.52761969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10437 total energy-change (2. order) :-0.2753998E+01 (-0.1098167E+00) number of electron 674.0000009 magnetization 52.1912249 augmentation part 201.0264044 magnetization 36.2738621 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.649501 electrons x Angstroem Tr[quadrupol] -14397.231952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012341 eV added-field ion interaction 15.398421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11707E+01 rms(broyden)= 0.11706E+01 rms(prec ) = 0.12579E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6164 2.0838 0.8582 0.8582 0.5565 0.5565 0.3537 0.3537 0.1321 0.2165 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.03828955 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399787.57301550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.79276612 PAW double counting = 62334.38942986 -60716.36086613 entropy T*S EENTRO = -0.00821833 eigenvalues EBANDS = -2552.34902691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.28667821 eV energy without entropy = -377.27845988 energy(sigma->0) = -377.28393877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10723 total energy-change (2. order) :-0.5952713E+01 (-0.1268881E+00) number of electron 674.0000009 magnetization 49.8659472 augmentation part 200.9705554 magnetization 34.8034068 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.703031 electrons x Angstroem Tr[quadrupol] -14395.545529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014459 eV added-field ion interaction 16.667515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15218E+01 rms(broyden)= 0.15218E+01 rms(prec ) = 0.18653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6281 1.8259 1.0383 1.0383 0.7249 0.7249 0.3456 0.3456 0.3278 0.1321 0.2193 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.30526486 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399766.75866505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.67715284 PAW double counting = 62291.10301940 -60672.11033832 entropy T*S EENTRO = -0.01925126 eigenvalues EBANDS = -2578.22053647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23939087 eV energy without entropy = -383.22013960 energy(sigma->0) = -383.23297378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10916 total energy-change (2. order) :-0.3465004E+01 (-0.1382627E+00) number of electron 674.0000009 magnetization 47.6747096 augmentation part 200.6227842 magnetization 32.2454410 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.661010 electrons x Angstroem Tr[quadrupol] -14396.761818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012783 eV added-field ion interaction 15.671283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11435E+01 rms(broyden)= 0.11435E+01 rms(prec ) = 0.14198E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6541 1.7207 1.7207 0.9406 0.7059 0.7059 0.5941 0.3466 0.3466 0.1321 0.2410 0.2101 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.31071053 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399812.24254656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67456655 PAW double counting = 62127.61591299 -60505.61943524 entropy T*S EENTRO = -0.01074810 eigenvalues EBANDS = -2536.21681779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.70439448 eV energy without entropy = -386.69364638 energy(sigma->0) = -386.70081178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10865 total energy-change (2. order) :-0.3805332E+01 (-0.1048159E+00) number of electron 674.0000009 magnetization 44.6409169 augmentation part 200.4005522 magnetization 29.9424886 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.658788 electrons x Angstroem Tr[quadrupol] -14397.672270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012697 eV added-field ion interaction 15.618595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86278E+00 rms(broyden)= 0.86276E+00 rms(prec ) = 0.10322E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6740 1.9605 1.9605 0.9674 0.6896 0.6896 0.7111 0.3528 0.3528 0.3240 0.1321 0.2285 0.2120 0.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.25810747 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399841.46049794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.93104595 PAW double counting = 62109.65174823 -60486.76068276 entropy T*S EENTRO = -0.01106563 eigenvalues EBANDS = -2508.90234523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.50972677 eV energy without entropy = -390.49866114 energy(sigma->0) = -390.50603823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11033 total energy-change (2. order) :-0.4218196E+01 (-0.9640143E-01) number of electron 674.0000009 magnetization 41.7871536 augmentation part 200.3876028 magnetization 27.9147282 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.707595 electrons x Angstroem Tr[quadrupol] -14397.691470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014648 eV added-field ion interaction 16.775718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71216E+00 rms(broyden)= 0.71215E+00 rms(prec ) = 0.83956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6981 2.1041 2.1041 0.7293 0.7293 0.8773 0.8773 0.5677 0.3531 0.3531 0.3203 0.1321 0.2311 0.2109 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.41327943 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399841.20995947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.89903020 PAW double counting = 62157.97681358 -60535.63038541 entropy T*S EENTRO = -0.01227274 eigenvalues EBANDS = -2510.94839180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.72792307 eV energy without entropy = -394.71565033 energy(sigma->0) = -394.72383216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11201 total energy-change (2. order) :-0.2972469E+01 (-0.8029129E-01) number of electron 674.0000009 magnetization 37.5731356 augmentation part 200.4396489 magnetization 24.7270713 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.748100 electrons x Angstroem Tr[quadrupol] -14398.203105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016373 eV added-field ion interaction 33.360382 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69001E+00 rms(broyden)= 0.69000E+00 rms(prec ) = 0.80271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7242 2.3586 2.1672 1.0523 1.0523 0.7486 0.7486 0.5652 0.3505 0.3505 0.4201 0.1321 0.2979 0.2262 0.2108 0.1827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.99621868 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399833.24900957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.83534120 PAW double counting = 62162.77179734 -60540.90431145 entropy T*S EENTRO = -0.01715553 eigenvalues EBANDS = -2535.91723538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.70039158 eV energy without entropy = -397.68323605 energy(sigma->0) = -397.69467307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12011 total energy-change (2. order) :-0.3642268E+01 (-0.1518132E+00) number of electron 674.0000009 magnetization 34.7897275 augmentation part 200.4575745 magnetization 23.5196751 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.713541 electrons x Angstroem Tr[quadrupol] -14398.870200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014895 eV added-field ion interaction 36.077143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67877E+00 rms(broyden)= 0.67876E+00 rms(prec ) = 0.79107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7527 2.7952 2.1496 1.2067 1.2067 0.7203 0.7203 0.5950 0.5950 0.3506 0.3506 0.3392 0.1321 0.2590 0.2299 0.2104 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.71445805 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399834.70373927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.37902745 PAW double counting = 62124.17860413 -60502.47309232 entropy T*S EENTRO = -0.01636627 eigenvalues EBANDS = -2538.20551494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.34266004 eV energy without entropy = -401.32629377 energy(sigma->0) = -401.33720462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11405 total energy-change (2. order) :-0.2370110E+01 (-0.7000766E-01) number of electron 674.0000009 magnetization 29.7594997 augmentation part 200.3422253 magnetization 19.5413823 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.644085 electrons x Angstroem Tr[quadrupol] -14399.383973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012136 eV added-field ion interaction 28.721953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66497E+00 rms(broyden)= 0.66497E+00 rms(prec ) = 0.78511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8353 4.0088 2.2466 1.4036 1.4036 0.7112 0.7112 0.6896 0.6896 0.3514 0.3514 0.3884 0.1321 0.2869 0.2321 0.1828 0.2096 0.2013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.36202641 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399848.76201289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.69045648 PAW double counting = 62072.87171798 -60450.86440092 entropy T*S EENTRO = -0.01507259 eigenvalues EBANDS = -2517.77944734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.71276972 eV energy without entropy = -403.69769713 energy(sigma->0) = -403.70774553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12584 total energy-change (2. order) :-0.3774404E+01 (-0.1659227E+00) number of electron 674.0000009 magnetization 26.5588889 augmentation part 200.1380762 magnetization 18.4111315 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.446940 electrons x Angstroem Tr[quadrupol] -14401.082605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005844 eV added-field ion interaction 17.263585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72652E+00 rms(broyden)= 0.72651E+00 rms(prec ) = 0.89334E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8537 4.6704 2.3346 1.4472 1.4472 0.7126 0.7126 0.6972 0.6972 0.3514 0.3514 0.4259 0.1321 0.2885 0.2885 0.2210 0.2128 0.1830 0.1936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.90995071 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399884.53444047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.95140991 PAW double counting = 61953.01030611 -60330.25368221 entropy T*S EENTRO = -0.02481804 eigenvalues EBANDS = -2472.32986266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.48717350 eV energy without entropy = -407.46235546 energy(sigma->0) = -407.47890082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11668 total energy-change (2. order) :-0.1740929E+01 (-0.5912491E-01) number of electron 674.0000009 magnetization 25.1480231 augmentation part 200.0261902 magnetization 18.5729241 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.285949 electrons x Angstroem Tr[quadrupol] -14402.717187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002392 eV added-field ion interaction 10.191978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74038E+00 rms(broyden)= 0.74038E+00 rms(prec ) = 0.91752E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8088 4.6665 2.3329 1.4467 1.4467 0.7126 0.7126 0.6972 0.6972 0.3514 0.3514 0.4259 0.1321 0.2886 0.2886 0.2213 0.2127 0.1830 0.1935 0.0057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.84179544 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399912.70160562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.62519464 PAW double counting = 61874.18795392 -60251.04770277 entropy T*S EENTRO = -0.02211141 eigenvalues EBANDS = -2437.89559030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.22810296 eV energy without entropy = -409.20599155 energy(sigma->0) = -409.22073249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10752 total energy-change (2. order) :-0.5045637E+00 (-0.1204908E-01) number of electron 674.0000009 magnetization 23.9046791 augmentation part 199.9986897 magnetization 17.9614135 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.207472 electrons x Angstroem Tr[quadrupol] -14403.582438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001259 eV added-field ion interaction 7.394829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70988E+00 rms(broyden)= 0.70988E+00 rms(prec ) = 0.87830E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8040 4.7220 2.3466 1.4522 1.4522 0.7093 0.7093 0.6968 0.6968 0.3414 0.3414 0.3513 0.3513 0.4110 0.1321 0.2802 0.2802 0.2245 0.2113 0.1830 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.04577908 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399925.77541284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.20925494 PAW double counting = 61838.94806918 -60215.69085070 entropy T*S EENTRO = -0.01991387 eigenvalues EBANDS = -2422.23355554 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.73266662 eV energy without entropy = -409.71275275 energy(sigma->0) = -409.72602867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10884 total energy-change (2. order) :-0.4623984E+00 (-0.7121223E-02) number of electron 674.0000009 magnetization 22.9851334 augmentation part 199.9782430 magnetization 17.6353695 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.184418 electrons x Angstroem Tr[quadrupol] -14404.825060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000995 eV added-field ion interaction 14.276400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66890E+00 rms(broyden)= 0.66890E+00 rms(prec ) = 0.80841E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7977 4.7549 2.3488 1.4550 1.4550 0.7090 0.7090 0.6995 0.6995 0.5518 0.5518 0.3513 0.3513 0.4146 0.2888 0.2888 0.1321 0.2216 0.2135 0.1830 0.2020 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.92761466 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399936.64286372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.76139331 PAW double counting = 61813.84026845 -60190.54196855 entropy T*S EENTRO = -0.01928947 eigenvalues EBANDS = -2418.30418281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.19506499 eV energy without entropy = -410.17577552 energy(sigma->0) = -410.18863517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10601 total energy-change (2. order) :-0.5154285E+00 (-0.2991288E-02) number of electron 674.0000009 magnetization 22.3949556 augmentation part 199.9688187 magnetization 17.4820739 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.115072 electrons x Angstroem Tr[quadrupol] -14405.007292 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000387 eV added-field ion interaction 5.818117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69425E+00 rms(broyden)= 0.69425E+00 rms(prec ) = 0.84821E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7815 4.7730 2.3506 1.4566 1.4566 0.6815 0.6815 0.7109 0.7109 0.6999 0.6999 0.3513 0.3513 0.4207 0.2928 0.2928 0.1321 0.2192 0.2152 0.1830 0.2014 0.1563 0.1563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.46993941 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399942.74664522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.31290344 PAW double counting = 61798.50369837 -60175.19975913 entropy T*S EENTRO = -0.01647362 eigenvalues EBANDS = -2403.81811991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.71049352 eV energy without entropy = -410.69401991 energy(sigma->0) = -410.70500232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10565 total energy-change (2. order) :-0.2528268E-01 (-0.1067512E-02) number of electron 674.0000009 magnetization 22.0381184 augmentation part 199.9651105 magnetization 17.3914028 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.082535 electrons x Angstroem Tr[quadrupol] -14405.071409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000199 eV added-field ion interaction 2.941766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70319E+00 rms(broyden)= 0.70319E+00 rms(prec ) = 0.86349E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8013 4.8201 2.3492 1.4576 1.4576 1.0397 1.0397 0.7152 0.7152 0.6975 0.6975 0.4221 0.3513 0.3513 0.3243 0.3243 0.1321 0.2799 0.2799 0.2254 0.2111 0.1830 0.1888 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.59377684 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399945.78921325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.31076576 PAW double counting = 61790.05920751 -60166.75322346 entropy T*S EENTRO = -0.01487519 eigenvalues EBANDS = -2397.92617756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.73577621 eV energy without entropy = -410.72090102 energy(sigma->0) = -410.73081781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10664 total energy-change (2. order) : 0.9133982E-02 (-0.3875976E-03) number of electron 674.0000009 magnetization 23.7929097 augmentation part 199.9620354 magnetization 19.3176558 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.069028 electrons x Angstroem Tr[quadrupol] -14405.294958 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000139 eV added-field ion interaction 2.048421 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70046E+00 rms(broyden)= 0.70046E+00 rms(prec ) = 0.85850E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8417 4.8515 2.3549 1.8050 1.4665 1.4665 0.9566 0.9566 0.7187 0.7187 0.7003 0.7003 0.4709 0.3512 0.3512 0.3437 0.3437 0.1321 0.2881 0.2533 0.2271 0.2108 0.1830 0.1846 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.70049137 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399947.60151592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.31444130 PAW double counting = 61786.70857195 -60163.40998771 entropy T*S EENTRO = -0.01418054 eigenvalues EBANDS = -2395.20842581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.72664223 eV energy without entropy = -410.71246168 energy(sigma->0) = -410.72191538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12937 total energy-change (2. order) : 0.2947215E+00 (-0.3062989E-02) number of electron 674.0000009 magnetization 28.2778020 augmentation part 199.9721740 magnetization 22.9028480 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.138602 electrons x Angstroem Tr[quadrupol] -14404.896137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000562 eV added-field ion interaction 10.316093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70757E+00 rms(broyden)= 0.70757E+00 rms(prec ) = 0.87356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0461 6.2679 5.2424 2.3850 1.5059 1.5059 1.2002 1.2002 0.7253 0.7253 0.7031 0.7031 0.5821 0.3512 0.3512 0.3885 0.3885 0.1321 0.2899 0.2899 0.2423 0.2284 0.2107 0.1832 0.1836 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.96774087 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399940.40271549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.68751080 PAW double counting = 61800.18144472 -60176.87123082 entropy T*S EENTRO = -0.01712905 eigenvalues EBANDS = -2410.76150493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.43192076 eV energy without entropy = -410.41479172 energy(sigma->0) = -410.42621108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16124 total energy-change (2. order) : 0.6035678E+00 (-0.1848905E-01) number of electron 674.0000009 magnetization 32.7994702 augmentation part 199.9938032 magnetization 25.0396190 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.228697 electrons x Angstroem Tr[quadrupol] -14403.776821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001530 eV added-field ion interaction 21.798263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71918E+00 rms(broyden)= 0.71917E+00 rms(prec ) = 0.90757E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2145 10.6827 5.6660 2.4054 1.5314 1.5314 1.2434 1.2434 0.7259 0.7259 0.7143 0.7143 0.6059 0.5029 0.3512 0.3512 0.3901 0.1321 0.3120 0.2998 0.2107 0.2392 0.2392 0.2265 0.1832 0.1836 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.44894270 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399928.01534158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.67273549 PAW double counting = 61827.39178895 -60204.07932256 entropy T*S EENTRO = -0.01877341 eigenvalues EBANDS = -2435.01234568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.82835295 eV energy without entropy = -409.80957954 energy(sigma->0) = -409.82209515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16296 total energy-change (2. order) : 0.3171660E+00 (-0.1522022E-01) number of electron 674.0000009 magnetization 31.3437654 augmentation part 199.9698690 magnetization 21.7776536 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.193124 electrons x Angstroem Tr[quadrupol] -14402.385673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001091 eV added-field ion interaction 11.493089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80275E+00 rms(broyden)= 0.80274E+00 rms(prec ) = 0.10085E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1432 9.7652 5.7881 2.3911 1.5327 1.5327 1.2264 1.2264 0.7259 0.7259 0.7106 0.7106 0.6324 0.4922 0.3512 0.3512 0.3863 0.1276 0.1321 0.3135 0.2978 0.2107 0.2266 0.2373 0.2405 0.1832 0.1836 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.14420761 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399925.18191722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.54844207 PAW double counting = 61849.90240175 -60226.52966262 entropy T*S EENTRO = -0.01222757 eigenvalues EBANDS = -2428.16639410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.51118694 eV energy without entropy = -409.49895937 energy(sigma->0) = -409.50711108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11615 total energy-change (2. order) :-0.4823752E+00 (-0.1097839E-02) number of electron 674.0000009 magnetization 18.4620890 augmentation part 199.9765598 magnetization 9.3694300 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.137444 electrons x Angstroem Tr[quadrupol] -14402.516036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000553 eV added-field ion interaction 4.898870 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82434E+00 rms(broyden)= 0.82434E+00 rms(prec ) = 0.10497E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0456 7.3447 3.3078 3.3078 2.2564 1.5816 1.5816 1.1149 1.1149 0.7263 0.7263 0.7328 0.7034 0.7034 0.5504 0.3512 0.3512 0.3829 0.3392 0.1321 0.2981 0.2607 0.2458 0.2277 0.2107 0.1832 0.1836 0.1930 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.55052692 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399928.28855416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.02956536 PAW double counting = 61838.14929079 -60214.78715197 entropy T*S EENTRO = -0.01561033 eigenvalues EBANDS = -2418.41559190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.99356216 eV energy without entropy = -409.97795183 energy(sigma->0) = -409.98835872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17729 total energy-change (2. order) :-0.1967603E+01 (-0.7797085E-01) number of electron 674.0000009 magnetization 2.2358711 augmentation part 199.9274491 magnetization -1.2026445 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.091014 electrons x Angstroem Tr[quadrupol] -14407.442287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000242 eV added-field ion interaction -2.700883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69703E+00 rms(broyden)= 0.69699E+00 rms(prec ) = 0.79812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1902 9.5182 4.6593 4.6593 2.2534 1.6003 1.6003 1.1055 1.1055 0.7265 0.7265 0.6862 0.6862 0.6607 0.6607 0.3512 0.3512 0.4210 0.3603 0.1321 0.3113 0.2886 0.2510 0.2408 0.2279 0.2107 0.1653 0.1832 0.1836 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.95108465 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399985.81015290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.42187866 PAW double counting = 61734.13198814 -60110.97069471 entropy T*S EENTRO = -0.00562419 eigenvalues EBANDS = -2352.46360830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.96116551 eV energy without entropy = -411.95554132 energy(sigma->0) = -411.95929078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17785 total energy-change (2. order) :-0.1930501E+01 (-0.7592526E-01) number of electron 674.0000009 magnetization 0.2220693 augmentation part 199.8900279 magnetization 0.0118731 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.311245 electrons x Angstroem Tr[quadrupol] -14412.847735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002834 eV added-field ion interaction -8.307648 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53499E+00 rms(broyden)= 0.53496E+00 rms(prec ) = 0.54441E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1899 11.2998 4.2609 4.2609 2.2179 1.5944 1.5944 1.0058 1.0058 0.7262 0.7262 0.7834 0.6498 0.6498 0.5610 0.5610 0.3512 0.3512 0.3571 0.3571 0.1321 0.2998 0.2998 0.2468 0.2446 0.2275 0.2107 0.1653 0.1831 0.1837 0.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.34172795 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -400050.97279237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.43562622 PAW double counting = 61610.60393165 -59987.23960030 entropy T*S EENTRO = 0.00831361 eigenvalues EBANDS = -2281.85283677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.89166687 eV energy without entropy = -413.89998048 energy(sigma->0) = -413.89443807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15081 total energy-change (2. order) :-0.1080668E+01 (-0.6838154E-02) number of electron 674.0000009 magnetization 2.0478808 augmentation part 199.9145442 magnetization 2.3239310 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.384336 electrons x Angstroem Tr[quadrupol] -14413.670239 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004321 eV added-field ion interaction -9.111869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49738E+00 rms(broyden)= 0.49737E+00 rms(prec ) = 0.50427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1643 11.7385 3.9540 3.9540 2.1675 1.6019 1.6019 0.8300 0.8300 0.7290 0.7290 0.7584 0.7584 0.7901 0.6898 0.6898 0.3512 0.3512 0.4154 0.4154 0.3609 0.1321 0.3093 0.2881 0.2494 0.2404 0.2277 0.2107 0.1653 0.1831 0.1836 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.53601887 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -400056.52437055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31650833 PAW double counting = 61602.36344623 -59979.07613157 entropy T*S EENTRO = 0.00950455 eigenvalues EBANDS = -2275.38127411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.97233511 eV energy without entropy = -414.98183966 energy(sigma->0) = -414.97550329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14463 total energy-change (2. order) :-0.2134239E+00 (-0.4324592E-02) number of electron 674.0000009 magnetization 5.3224250 augmentation part 199.9302469 magnetization 5.4047553 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.398417 electrons x Angstroem Tr[quadrupol] -14413.386948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004644 eV added-field ion interaction -9.445703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39846E+00 rms(broyden)= 0.39846E+00 rms(prec ) = 0.41478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2070 12.9839 3.8865 3.8865 2.0317 1.6657 1.6657 1.2408 1.2408 0.9599 0.9599 0.7268 0.7268 0.6850 0.6850 0.6176 0.6176 0.3512 0.3512 0.4051 0.3716 0.1321 0.3115 0.2936 0.2501 0.2423 0.2277 0.2107 0.1653 0.1833 0.1833 0.1897 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.20186322 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -400049.23759709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.04983084 PAW double counting = 61632.36729805 -60009.29898774 entropy T*S EENTRO = 0.00657175 eigenvalues EBANDS = -2282.05870116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.18575899 eV energy without entropy = -415.19233074 energy(sigma->0) = -415.18794957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16301 total energy-change (2. order) :-0.8388658E+00 (-0.1723344E-01) number of electron 674.0000009 magnetization 3.3820291 augmentation part 199.9567016 magnetization 2.8218322 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.435407 electrons x Angstroem Tr[quadrupol] -14413.213702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005546 eV added-field ion interaction -10.322672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26316E+00 rms(broyden)= 0.26315E+00 rms(prec ) = 0.28607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2563 15.1281 3.9042 3.9042 1.8686 1.7757 1.7757 1.2108 1.2108 1.0639 1.0639 0.7263 0.7263 0.6949 0.6949 0.5667 0.5619 0.5619 0.3512 0.3512 0.3832 0.3832 0.1321 0.3051 0.2942 0.2480 0.2424 0.2277 0.2107 0.1832 0.1836 0.1882 0.1653 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.32399177 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -400036.77375137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.08120233 PAW double counting = 61706.67399799 -60084.24301590 entropy T*S EENTRO = 0.00496354 eigenvalues EBANDS = -2292.87597630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02462481 eV energy without entropy = -416.02958834 energy(sigma->0) = -416.02627932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14945 total energy-change (2. order) :-0.2375888E+00 (-0.5808493E-02) number of electron 674.0000009 magnetization 1.5957878 augmentation part 199.9882528 magnetization 1.3721852 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.478982 electrons x Angstroem Tr[quadrupol] -14413.981684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006712 eV added-field ion interaction -11.355750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23940E+00 rms(broyden)= 0.23940E+00 rms(prec ) = 0.28859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3279 18.0581 3.7421 3.7421 2.0740 2.0740 1.5935 1.2198 1.2198 1.1119 1.1119 0.7267 0.7267 0.7437 0.7437 0.6573 0.6357 0.6357 0.3512 0.3512 0.4020 0.3737 0.1321 0.3067 0.3067 0.2913 0.2481 0.2424 0.2277 0.2107 0.1832 0.1836 0.1883 0.1653 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.28974739 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -400037.33309586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.75036243 PAW double counting = 61711.98907071 -60089.85316498 entropy T*S EENTRO = 0.00470759 eigenvalues EBANDS = -2290.89380402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26221362 eV energy without entropy = -416.26692121 energy(sigma->0) = -416.26378281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14105 total energy-change (2. order) :-0.2099159E+00 (-0.3874845E-02) number of electron 674.0000009 magnetization 1.2828695 augmentation part 200.0294572 magnetization 1.3818747 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.516258 electrons x Angstroem Tr[quadrupol] -14414.384124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007797 eV added-field ion interaction -12.239494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24103E+00 rms(broyden)= 0.24103E+00 rms(prec ) = 0.29840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3481 19.3091 3.7402 3.7402 2.2150 2.2150 1.5513 1.2927 1.2927 1.1143 1.1143 0.7269 0.7269 0.7539 0.7539 0.6726 0.6419 0.6419 0.3512 0.3512 0.4221 0.3806 0.3751 0.1321 0.3127 0.2930 0.2107 0.2277 0.2481 0.2481 0.2397 0.1832 0.1836 0.1883 0.1652 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.40491875 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -400030.54956470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.41356090 PAW double counting = 61708.86036641 -60086.96391913 entropy T*S EENTRO = 0.00449057 eigenvalues EBANDS = -2296.42594540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.47212947 eV energy without entropy = -416.47662004 energy(sigma->0) = -416.47362633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12746 total energy-change (2. order) :-0.1591513E+00 (-0.1823594E-02) number of electron 674.0000009 magnetization 1.7561294 augmentation part 200.0498139 magnetization 1.8735194 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.526238 electrons x Angstroem Tr[quadrupol] -14413.577274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008102 eV added-field ion interaction -29.747177 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20763E+00 rms(broyden)= 0.20763E+00 rms(prec ) = 0.25856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 19.8729 3.7759 3.7759 2.3417 2.3417 1.4963 1.3540 1.3540 1.1287 1.1287 0.7269 0.7269 0.8039 0.8039 0.6460 0.6460 0.6260 0.5709 0.3512 0.3512 0.4053 0.3714 0.1321 0.3187 0.2971 0.2930 0.2466 0.2429 0.2277 0.2107 0.1832 0.1836 0.1876 0.1876 0.1652 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.89693091 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -400019.97210005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15997303 PAW double counting = 61710.86248275 -60089.06524176 entropy T*S EENTRO = 0.00461994 eigenvalues EBANDS = -2289.30190874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63128079 eV energy without entropy = -416.63590072 energy(sigma->0) = -416.63282077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12272 total energy-change (2. order) :-0.2241515E+00 (-0.1418552E-02) number of electron 674.0000009 magnetization 2.0606014 augmentation part 200.0709302 magnetization 2.0390923 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.509632 electrons x Angstroem Tr[quadrupol] -14413.329221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007598 eV added-field ion interaction -19.685130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16369E+00 rms(broyden)= 0.16369E+00 rms(prec ) = 0.20179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3443 20.1398 3.7626 3.7626 2.4189 2.4189 1.4733 1.4221 1.4221 1.1436 1.1436 0.8743 0.8743 0.7267 0.7267 0.6691 0.6691 0.6109 0.6109 0.3512 0.3512 0.4230 0.3757 0.3757 0.1321 0.3093 0.2931 0.2713 0.2468 0.2424 0.2277 0.2107 0.1832 0.1836 0.1883 0.1730 0.1652 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.95948105 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -400001.99274472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.84150431 PAW double counting = 61724.20155488 -60102.51386425 entropy T*S EENTRO = 0.00305757 eigenvalues EBANDS = -2317.13838428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85543229 eV energy without entropy = -416.85848987 energy(sigma->0) = -416.85645149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11778 total energy-change (2. order) :-0.1432076E+00 (-0.9789165E-03) number of electron 674.0000009 magnetization 1.6625511 augmentation part 200.0862557 magnetization 1.5319636 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.455814 electrons x Angstroem Tr[quadrupol] -14412.596886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006078 eV added-field ion interaction -13.526419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13795E+00 rms(broyden)= 0.13795E+00 rms(prec ) = 0.16862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3401 20.6866 3.6666 3.6666 2.5047 2.5047 1.4586 1.4586 1.4548 1.1494 1.1494 0.9569 0.9569 0.7265 0.7265 0.6931 0.6931 0.5929 0.5929 0.3512 0.3512 0.4465 0.4465 0.3717 0.3378 0.1321 0.3017 0.2967 0.2638 0.2450 0.2441 0.2277 0.2107 0.1832 0.1836 0.1883 0.1718 0.1652 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.11971242 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399980.61424282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62491825 PAW double counting = 61736.05210206 -60114.40417626 entropy T*S EENTRO = 0.00246992 eigenvalues EBANDS = -2344.56338661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.99863990 eV energy without entropy = -417.00110982 energy(sigma->0) = -416.99946320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11177 total energy-change (2. order) :-0.1100883E+00 (-0.6097006E-03) number of electron 674.0000009 magnetization 0.8553213 augmentation part 200.1043028 magnetization 0.7718533 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.408539 electrons x Angstroem Tr[quadrupol] -14411.447671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004883 eV added-field ion interaction -21.874924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11428E+00 rms(broyden)= 0.11428E+00 rms(prec ) = 0.13905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3524 21.5071 3.5302 3.5302 2.6038 2.6038 1.4894 1.4770 1.4770 1.1375 1.1375 1.1517 1.1517 0.7267 0.7267 0.7191 0.7191 0.6107 0.6107 0.5462 0.5462 0.3512 0.3512 0.3905 0.3742 0.1321 0.3172 0.2989 0.2936 0.2513 0.2447 0.2420 0.2277 0.2107 0.1832 0.1836 0.1883 0.1712 0.1652 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.77240323 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399960.53132441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44376299 PAW double counting = 61739.58483194 -60117.94313795 entropy T*S EENTRO = 0.00209631 eigenvalues EBANDS = -2356.22132343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.10872818 eV energy without entropy = -417.11082449 energy(sigma->0) = -417.10942695 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12125 total energy-change (2. order) :-0.1137893E+00 (-0.1141004E-02) number of electron 674.0000009 magnetization 0.5998263 augmentation part 200.1383461 magnetization 0.6417815 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.333226 electrons x Angstroem Tr[quadrupol] -14410.535570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003248 eV added-field ion interaction -12.871251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90054E-01 rms(broyden)= 0.90052E-01 rms(prec ) = 0.10602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3613 21.8805 3.4579 3.4579 2.8055 2.8055 1.8207 1.4349 1.4349 1.2958 1.2958 1.1310 1.1310 0.7267 0.7267 0.7364 0.7364 0.6591 0.6591 0.5656 0.5656 0.3512 0.3512 0.4377 0.3755 0.3597 0.1321 0.3076 0.2925 0.2889 0.2107 0.2277 0.2484 0.2436 0.2394 0.1832 0.1836 0.1883 0.1712 0.1652 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.77771010 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399928.29788245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21207594 PAW double counting = 61741.86278031 -60120.23672189 entropy T*S EENTRO = 0.00181726 eigenvalues EBANDS = -2397.32625991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22251750 eV energy without entropy = -417.22433476 energy(sigma->0) = -417.22312325 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11635 total energy-change (2. order) :-0.9333443E-01 (-0.7484362E-03) number of electron 674.0000009 magnetization 0.6127661 augmentation part 200.1656261 magnetization 0.6757575 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.250005 electrons x Angstroem Tr[quadrupol] -14409.295506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001829 eV added-field ion interaction -8.164903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70740E-01 rms(broyden)= 0.70737E-01 rms(prec ) = 0.79969E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 21.8083 3.4392 3.4392 3.0253 3.0253 2.0803 1.4802 1.4802 1.1368 1.1368 1.2732 1.2732 0.7267 0.7267 0.7825 0.7825 0.6670 0.6670 0.5925 0.5925 0.5380 0.3512 0.3512 0.3865 0.3673 0.1321 0.3421 0.3071 0.2919 0.2831 0.2107 0.2277 0.2478 0.2427 0.2394 0.1832 0.1836 0.1883 0.1712 0.1652 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.48547803 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399896.98399335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01946698 PAW double counting = 61750.07855821 -60128.49313803 entropy T*S EENTRO = 0.00145705 eigenvalues EBANDS = -2433.20764395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31585192 eV energy without entropy = -417.31730897 energy(sigma->0) = -417.31633761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11274 total energy-change (2. order) :-0.6734291E-01 (-0.5438939E-03) number of electron 674.0000009 magnetization 0.5267895 augmentation part 200.1759140 magnetization 0.5580351 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.176542 electrons x Angstroem Tr[quadrupol] -14407.950370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000912 eV added-field ion interaction -7.345886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51647E-01 rms(broyden)= 0.51645E-01 rms(prec ) = 0.54389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 21.8284 3.4367 3.4367 3.3819 3.3819 2.2543 1.8771 1.4846 1.1471 1.1471 1.2347 1.2347 0.7267 0.7267 0.8452 0.8452 0.6766 0.6766 0.6678 0.6678 0.5777 0.3512 0.3512 0.4237 0.3812 0.3616 0.1321 0.3176 0.3014 0.2948 0.2735 0.2107 0.2277 0.2480 0.2425 0.2388 0.1832 0.1836 0.1883 0.1712 0.1652 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.30541154 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399869.11285664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88600480 PAW double counting = 61758.82809724 -60137.25578423 entropy T*S EENTRO = 0.00131805 eigenvalues EBANDS = -2461.81934873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38319483 eV energy without entropy = -417.38451288 energy(sigma->0) = -417.38363418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12365 total energy-change (2. order) :-0.2933752E-01 (-0.1071096E-02) number of electron 674.0000009 magnetization 0.3770330 augmentation part 200.1971892 magnetization 0.3903049 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.061679 electrons x Angstroem Tr[quadrupol] -14405.956010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000111 eV added-field ion interaction -2.198400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38248E-01 rms(broyden)= 0.38243E-01 rms(prec ) = 0.41221E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4040 21.9767 5.1855 3.4456 3.4456 2.8005 2.8005 1.9575 1.4445 1.2866 1.2866 1.1488 1.1488 1.0026 0.7267 0.7267 0.7432 0.7432 0.6843 0.6843 0.6152 0.5767 0.5767 0.3512 0.3512 0.4052 0.3698 0.3605 0.1321 0.3104 0.2979 0.2935 0.2689 0.2107 0.2277 0.2479 0.2422 0.2387 0.1832 0.1836 0.1883 0.1712 0.1652 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.45369872 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399824.50052282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75443649 PAW double counting = 61772.25379981 -60150.74116930 entropy T*S EENTRO = 0.00073409 eigenvalues EBANDS = -2511.41747248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41253235 eV energy without entropy = -417.41326644 energy(sigma->0) = -417.41277705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11925 total energy-change (2. order) :-0.4139461E-01 (-0.8206445E-03) number of electron 674.0000009 magnetization 0.2414389 augmentation part 200.2139553 magnetization 0.2509194 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.020072 electrons x Angstroem Tr[quadrupol] -14404.431625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.655516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41315E-01 rms(broyden)= 0.41312E-01 rms(prec ) = 0.45458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4211 21.9920 6.3860 3.4488 3.4488 2.8789 2.8789 1.9561 1.5590 1.3256 1.3256 1.1482 1.1482 0.7267 0.7267 0.8963 0.8293 0.8293 0.6683 0.6683 0.6573 0.6404 0.6404 0.3512 0.3512 0.4459 0.3776 0.3548 0.3548 0.1321 0.3076 0.2925 0.2925 0.2641 0.2107 0.2277 0.2478 0.2422 0.2386 0.1832 0.1836 0.1883 0.1712 0.1652 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.30771414 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399791.11839360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63828556 PAW double counting = 61780.99391511 -60159.55697209 entropy T*S EENTRO = 0.00056932 eigenvalues EBANDS = -2547.50300854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45392696 eV energy without entropy = -417.45449628 energy(sigma->0) = -417.45411673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11256 total energy-change (2. order) :-0.9074127E-01 (-0.4073084E-03) number of electron 674.0000009 magnetization -0.0732783 augmentation part 200.2189641 magnetization -0.0541851 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.046959 electrons x Angstroem Tr[quadrupol] -14403.863211 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction 3.495115 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34400E-01 rms(broyden)= 0.34398E-01 rms(prec ) = 0.36654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4113 22.2271 4.7312 3.4050 3.4050 2.8499 2.5402 1.5566 1.5566 1.0902 1.0902 1.0670 0.8715 0.8715 0.6600 0.6600 0.6578 0.6578 0.4745 0.4745 0.5065 0.4118 0.3702 0.3433 0.3433 0.3140 0.3140 0.2885 0.2885 0.1572 0.1572 0.2633 0.2223 0.2480 0.2432 0.2388 0.1643 0.1718 0.1888 0.1844 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.14726063 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399778.60723739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52692267 PAW double counting = 61783.03651361 -60161.63710212 entropy T*S EENTRO = 0.00044443 eigenvalues EBANDS = -2562.79543319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54466822 eV energy without entropy = -417.54511266 energy(sigma->0) = -417.54481637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12049 total energy-change (2. order) :-0.9814319E-01 (-0.7016415E-03) number of electron 674.0000009 magnetization 0.0786924 augmentation part 200.2012684 magnetization 0.1691674 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.015842 electrons x Angstroem Tr[quadrupol] -14404.522109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.895525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35002E-01 rms(broyden)= 0.35000E-01 rms(prec ) = 0.43814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4141 21.8085 5.8441 3.4120 3.4120 2.9099 2.4508 1.6760 1.6760 1.0935 1.0935 1.0198 0.9438 0.9438 0.6595 0.6595 0.7213 0.6239 0.6239 0.5159 0.4349 0.4349 0.3786 0.3563 0.3563 0.3302 0.3135 0.2955 0.2878 0.1644 0.1706 0.1706 0.1737 0.2005 0.1840 0.1873 0.2640 0.2191 0.2511 0.2402 0.2402 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.75667750 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399796.54434397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48020589 PAW double counting = 61771.92964754 -60150.48198842 entropy T*S EENTRO = 0.00104068 eigenvalues EBANDS = -2540.56801378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64281141 eV energy without entropy = -417.64385209 energy(sigma->0) = -417.64315831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11036 total energy-change (2. order) :-0.4223370E-01 (-0.2459283E-03) number of electron 674.0000009 magnetization 0.0399582 augmentation part 200.1956835 magnetization 0.0833675 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.010841 electrons x Angstroem Tr[quadrupol] -14404.155571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.515781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21164E-01 rms(broyden)= 0.21163E-01 rms(prec ) = 0.25614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4214 21.7201 6.9577 3.3968 3.3968 2.8999 2.1184 1.9753 1.7230 1.0929 1.0929 1.1565 1.1565 0.8192 0.8192 0.6452 0.6452 0.6362 0.6362 0.5380 0.4347 0.4347 0.4098 0.3661 0.3525 0.3473 0.3221 0.2675 0.2675 0.2954 0.2916 0.1645 0.1700 0.1700 0.1802 0.1838 0.1881 0.2122 0.2182 0.2669 0.2493 0.2391 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.13642500 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399790.06644828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44082216 PAW double counting = 61775.73939745 -60154.27914302 entropy T*S EENTRO = 0.00087279 eigenvalues EBANDS = -2547.44093434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68504512 eV energy without entropy = -417.68591790 energy(sigma->0) = -417.68533605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10811 total energy-change (2. order) :-0.3188222E-01 (-0.1091054E-03) number of electron 674.0000009 magnetization -0.2306134 augmentation part 200.1933951 magnetization -0.1894101 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.010691 electrons x Angstroem Tr[quadrupol] -14403.924566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.444871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14899E-01 rms(broyden)= 0.14899E-01 rms(prec ) = 0.16491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4401 21.8974 8.0249 3.3902 3.3902 2.8833 2.1825 2.1825 1.5380 1.3164 1.3164 1.1026 1.1026 0.7824 0.7824 0.6550 0.6550 0.6739 0.6739 0.4556 0.4556 0.5530 0.5380 0.3960 0.3683 0.3503 0.3319 0.3319 0.3075 0.2935 0.2848 0.1645 0.1705 0.1705 0.1745 0.1929 0.1845 0.1876 0.2206 0.2668 0.2480 0.2480 0.2389 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.20733551 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399785.81406912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41005771 PAW double counting = 61778.44006131 -60156.97286143 entropy T*S EENTRO = 0.00076210 eigenvalues EBANDS = -2551.77217656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71692734 eV energy without entropy = -417.71768943 energy(sigma->0) = -417.71718137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.3516840E-01 (-0.7676200E-04) number of electron 674.0000009 magnetization -0.3346848 augmentation part 200.1948371 magnetization -0.2463219 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.014374 electrons x Angstroem Tr[quadrupol] -14403.807380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.555218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19358E-01 rms(broyden)= 0.19358E-01 rms(prec ) = 0.19858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4435 21.9671 8.7372 3.3718 3.3718 2.8869 2.2171 2.2171 1.4262 1.4262 1.4265 1.0939 1.0939 0.7922 0.7922 0.8063 0.6964 0.6964 0.6115 0.5683 0.5683 0.4980 0.4980 0.4350 0.3729 0.3590 0.3446 0.3446 0.1645 0.1695 0.1695 0.1733 0.1916 0.1869 0.1846 0.3201 0.3018 0.2208 0.2892 0.2790 0.2665 0.2491 0.2491 0.2389 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09698559 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399782.91895106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36951517 PAW double counting = 61778.03860381 -60156.56704113 entropy T*S EENTRO = 0.00093988 eigenvalues EBANDS = -2554.55611113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75209574 eV energy without entropy = -417.75303562 energy(sigma->0) = -417.75240903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10624 total energy-change (2. order) :-0.3519128E-01 (-0.3520146E-04) number of electron 674.0000009 magnetization -0.2895072 augmentation part 200.1960062 magnetization -0.1847764 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.019545 electrons x Angstroem Tr[quadrupol] -14403.751906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.754959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21341E-01 rms(broyden)= 0.21341E-01 rms(prec ) = 0.21656E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3027 16.7540 6.4069 3.0485 3.0485 2.4430 2.1524 2.0973 1.0517 1.0517 1.2706 1.1654 0.9190 0.9190 0.8067 0.8067 0.7968 0.6170 0.6170 0.6180 0.4214 0.3903 0.3761 0.1325 0.3417 0.3417 0.1632 0.1671 0.1671 0.1837 0.2045 0.1905 0.3018 0.2958 0.2958 0.2823 0.2731 0.2585 0.2385 0.2468 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.89723951 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399781.85912570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.33151797 PAW double counting = 61777.30505372 -60155.83366566 entropy T*S EENTRO = 0.00101825 eigenvalues EBANDS = -2555.41328825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78728702 eV energy without entropy = -417.78830527 energy(sigma->0) = -417.78762643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10600 total energy-change (2. order) :-0.1755123E-01 (-0.2183714E-04) number of electron 674.0000009 magnetization -0.1392721 augmentation part 200.1957374 magnetization -0.0459070 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.029386 electrons x Angstroem Tr[quadrupol] -14403.793837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -1.135078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17434E-01 rms(broyden)= 0.17434E-01 rms(prec ) = 0.17859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2959 16.0978 6.9825 3.2066 3.2066 2.4399 2.1861 2.1861 1.0631 1.0631 1.2966 1.2966 1.0012 1.0012 0.7871 0.7871 0.7751 0.6130 0.6130 0.6159 0.4626 0.1268 0.3927 0.3927 0.3590 0.3590 0.1635 0.1674 0.1674 0.1837 0.1976 0.1908 0.3093 0.3093 0.3017 0.2972 0.2805 0.2641 0.2577 0.2386 0.2466 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.51710696 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399783.42695685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31599126 PAW double counting = 61776.19819795 -60154.72644984 entropy T*S EENTRO = 0.00103522 eigenvalues EBANDS = -2553.46772610 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80483825 eV energy without entropy = -417.80587347 energy(sigma->0) = -417.80518332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11354 total energy-change (2. order) :-0.3195989E-01 (-0.3467607E-04) number of electron 674.0000009 magnetization 0.0325262 augmentation part 200.1925424 magnetization 0.0851429 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.035893 electrons x Angstroem Tr[quadrupol] -14403.752361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction -1.386406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90785E-02 rms(broyden)= 0.90781E-02 rms(prec ) = 0.94802E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3106 15.9513 7.7029 3.2909 3.2909 2.4813 2.3033 2.3033 1.4633 1.4633 1.0553 1.0553 1.0411 1.0411 0.7929 0.7929 0.6956 0.6956 0.6399 0.5964 0.5964 0.4326 0.1198 0.3892 0.3759 0.3642 0.1630 0.1671 0.1671 0.1951 0.1853 0.1837 0.3261 0.3261 0.3140 0.2980 0.2793 0.2386 0.2414 0.2466 0.2587 0.2587 0.2628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.26576596 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399783.58098083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28917684 PAW double counting = 61777.17607311 -60155.70055496 entropy T*S EENTRO = 0.00089114 eigenvalues EBANDS = -2553.07113254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83679814 eV energy without entropy = -417.83768928 energy(sigma->0) = -417.83709519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11212 total energy-change (2. order) :-0.3278819E-01 (-0.2838261E-04) number of electron 674.0000009 magnetization 0.0175941 augmentation part 200.1905825 magnetization 0.0262071 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.043522 electrons x Angstroem Tr[quadrupol] -14403.727463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction -1.810947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55229E-02 rms(broyden)= 0.55224E-02 rms(prec ) = 0.60666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3131 15.9486 8.3339 3.2431 3.2431 2.5235 2.3522 2.3522 1.5985 1.0931 1.0931 1.3888 1.0945 1.0945 0.7956 0.7956 0.7165 0.7165 0.6806 0.6011 0.6011 0.4641 0.1034 0.4171 0.3899 0.3719 0.3643 0.1617 0.1677 0.1677 0.1940 0.1854 0.1836 0.3186 0.3186 0.3138 0.2963 0.2763 0.2631 0.2567 0.2567 0.2463 0.2400 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.84120719 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399784.23047206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26268597 PAW double counting = 61777.53529846 -60156.05591158 entropy T*S EENTRO = 0.00086858 eigenvalues EBANDS = -2552.00722603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86958633 eV energy without entropy = -417.87045491 energy(sigma->0) = -417.86987586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8819 total energy-change (2. order) :-0.9322461E-02 (-0.5815863E-05) number of electron 674.0000009 magnetization 0.0180964 augmentation part 200.1911734 magnetization 0.0245029 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.048585 electrons x Angstroem Tr[quadrupol] -14403.767904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction -2.021623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32025E-02 rms(broyden)= 0.32021E-02 rms(prec ) = 0.35126E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 15.9113 8.9973 3.1958 3.1958 2.5500 2.4793 2.4793 1.6951 1.1238 1.1238 1.3000 1.3000 1.1265 0.8064 0.8064 0.7568 0.7271 0.7271 0.6083 0.6083 0.5312 0.4480 0.1089 0.4039 0.3934 0.3662 0.1618 0.1676 0.1676 0.1933 0.1836 0.1853 0.3296 0.3296 0.3220 0.3096 0.2971 0.2768 0.2387 0.2396 0.2463 0.2563 0.2563 0.2632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.63051808 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399785.12913739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25441622 PAW double counting = 61776.37237568 -60154.89032947 entropy T*S EENTRO = 0.00087217 eigenvalues EBANDS = -2550.90158721 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87890879 eV energy without entropy = -417.87978096 energy(sigma->0) = -417.87919951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8504 total energy-change (2. order) :-0.5204356E-02 (-0.5246623E-05) number of electron 674.0000009 magnetization 0.0260693 augmentation part 200.1914621 magnetization 0.0274334 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.054356 electrons x Angstroem Tr[quadrupol] -14403.828066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction -2.261748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25785E-02 rms(broyden)= 0.25780E-02 rms(prec ) = 0.29516E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2500 12.0876 9.5031 2.4679 2.4679 2.7497 2.7497 1.9556 0.9927 0.9927 1.2888 1.2888 0.9293 0.8888 0.8888 0.6517 0.6517 0.5736 0.5736 0.6070 0.5707 0.1093 0.3924 0.3754 0.1614 0.1675 0.1675 0.1826 0.1879 0.3450 0.3291 0.3291 0.3105 0.2272 0.2923 0.2387 0.2504 0.2606 0.2606 0.2562 0.2771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.39037547 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399786.45638752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25026129 PAW double counting = 61775.45539497 -60153.97104874 entropy T*S EENTRO = 0.00087820 eigenvalues EBANDS = -2549.33754995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88411315 eV energy without entropy = -417.88499135 energy(sigma->0) = -417.88440588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7615 total energy-change (2. order) :-0.2500018E-02 (-0.2808295E-05) number of electron 674.0000009 magnetization 0.0068180 augmentation part 200.1914725 magnetization 0.0046329 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.057560 electrons x Angstroem Tr[quadrupol] -14403.858815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000097 eV added-field ion interaction -2.395050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33449E-02 rms(broyden)= 0.33447E-02 rms(prec ) = 0.41587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2495 12.2079 9.9721 2.3993 2.3993 2.8079 2.8079 1.9687 1.0492 1.0492 1.2561 1.2561 1.0111 1.0111 0.9155 0.6870 0.6870 0.5758 0.5758 0.6208 0.5732 0.0781 0.3931 0.3931 0.3659 0.3339 0.3339 0.1621 0.1681 0.1681 0.1812 0.1877 0.3142 0.2929 0.2259 0.2387 0.2771 0.2496 0.2620 0.2620 0.2555 0.2565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.25706246 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399787.22916418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24892319 PAW double counting = 61775.48523073 -60154.00143861 entropy T*S EENTRO = 0.00090064 eigenvalues EBANDS = -2548.43209053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88661316 eV energy without entropy = -417.88751380 energy(sigma->0) = -417.88691338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) :-0.1327210E-02 (-0.1567943E-05) number of electron 674.0000009 magnetization 0.0101698 augmentation part 200.1916071 magnetization 0.0107356 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.059521 electrons x Angstroem Tr[quadrupol] -14403.889492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000104 eV added-field ion interaction -2.121480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18078E-02 rms(broyden)= 0.18075E-02 rms(prec ) = 0.21337E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2621 12.7748 9.9817 2.4179 2.4179 2.8533 2.8533 2.0641 1.0778 1.0778 1.4014 1.4014 1.1265 1.1265 0.7875 0.7875 0.6988 0.5816 0.5816 0.6357 0.5759 0.4356 0.0948 0.3916 0.3810 0.3588 0.3307 0.3307 0.1611 0.1668 0.1687 0.1822 0.1867 0.3095 0.2098 0.2930 0.2768 0.2386 0.2416 0.2508 0.2606 0.2606 0.2564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.53062654 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399787.55397739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24752744 PAW double counting = 61775.45212253 -60153.96957632 entropy T*S EENTRO = 0.00087815 eigenvalues EBANDS = -2548.37950446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88794037 eV energy without entropy = -417.88881852 energy(sigma->0) = -417.88823309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6711 total energy-change (2. order) :-0.9089665E-03 (-0.1122783E-05) number of electron 674.0000009 magnetization -0.0123826 augmentation part 200.1915001 magnetization -0.0132437 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.060794 electrons x Angstroem Tr[quadrupol] -14403.907786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction -1.985470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95295E-03 rms(broyden)= 0.95240E-03 rms(prec ) = 0.10682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2728 13.3896 9.8669 3.3044 2.3553 2.3553 2.7314 2.1034 1.5563 1.5563 1.1040 1.1040 1.0117 1.0117 0.9231 0.9231 0.7237 0.7237 0.5724 0.5724 0.5802 0.5802 0.1056 0.3908 0.3908 0.3676 0.3408 0.3408 0.1609 0.1665 0.1687 0.1790 0.1860 0.1937 0.3103 0.3047 0.2924 0.2387 0.2415 0.2505 0.2505 0.2581 0.2653 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.66663126 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399787.92542309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24813506 PAW double counting = 61775.81996375 -60154.33862435 entropy T*S EENTRO = 0.00088423 eigenvalues EBANDS = -2548.14437934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88884934 eV energy without entropy = -417.88973357 energy(sigma->0) = -417.88914408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6396 total energy-change (2. order) :-0.6876240E-03 (-0.6125997E-06) number of electron 674.0000009 magnetization -0.0173586 augmentation part 200.1913546 magnetization -0.0143118 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.063478 electrons x Angstroem Tr[quadrupol] -14403.840454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000118 eV added-field ion interaction -3.967045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13521E-02 rms(broyden)= 0.13518E-02 rms(prec ) = 0.17799E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2857 13.8113 10.1238 3.6886 2.2936 2.2936 2.6409 2.1068 1.6020 1.6020 1.0883 1.0883 1.1287 1.1287 0.9920 0.9277 0.7286 0.7286 0.6597 0.5952 0.5952 0.5655 0.5354 0.0934 0.3938 0.3938 0.3650 0.3412 0.1615 0.1653 0.1699 0.1785 0.1860 0.1938 0.3260 0.3090 0.3008 0.2921 0.2755 0.2659 0.2580 0.2494 0.2494 0.2387 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.68504640 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399788.59489999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24921919 PAW double counting = 61775.76503821 -60154.28438926 entropy T*S EENTRO = 0.00087211 eigenvalues EBANDS = -2545.49438675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88953696 eV energy without entropy = -417.89040908 energy(sigma->0) = -417.88982767 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4999 total energy-change (2. order) :-0.2306136E-03 (-0.1856167E-06) number of electron 674.0000009 magnetization -0.0182801 augmentation part 200.1912338 magnetization -0.0141538 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.064897 electrons x Angstroem Tr[quadrupol] -14403.804464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction -5.023911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14367E-02 rms(broyden)= 0.14364E-02 rms(prec ) = 0.18203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1573 8.5489 8.5489 3.6183 1.9740 1.9740 2.2557 1.9634 1.8557 1.5692 1.0590 1.0590 1.0818 0.9691 0.8397 0.8397 0.6592 0.5889 0.5889 0.5679 0.5230 0.1098 0.3894 0.3761 0.3761 0.1609 0.1679 0.1651 0.1851 0.1945 0.3496 0.3198 0.3023 0.2892 0.2892 0.2390 0.2421 0.2750 0.2646 0.2537 0.2593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.62817577 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399788.94318366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24996627 PAW double counting = 61775.70249523 -60154.22220216 entropy T*S EENTRO = 0.00087490 eigenvalues EBANDS = -2544.08985708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88976758 eV energy without entropy = -417.89064248 energy(sigma->0) = -417.89005921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3851 total energy-change (2. order) :-0.1406529E-03 (-0.8054412E-07) number of electron 674.0000009 magnetization -0.0066855 augmentation part 200.1912946 magnetization -0.0024414 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.065697 electrons x Angstroem Tr[quadrupol] -14403.793338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000126 eV added-field ion interaction -5.477864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11022E-02 rms(broyden)= 0.11018E-02 rms(prec ) = 0.12669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1563 8.5548 8.5548 3.7953 2.0170 2.0170 2.3213 2.1205 1.8577 1.5450 1.0618 1.0618 1.0744 0.9609 0.8131 0.8131 0.7783 0.6248 0.6248 0.6013 0.6013 0.0949 0.4448 0.3999 0.3777 0.3622 0.1637 0.1682 0.1652 0.1873 0.1937 0.3241 0.3131 0.3020 0.2933 0.2847 0.2389 0.2419 0.2537 0.2642 0.2592 0.2751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.17421970 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399789.17038486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25021203 PAW double counting = 61775.60042147 -60154.12049593 entropy T*S EENTRO = 0.00087958 eigenvalues EBANDS = -2543.40872335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88990823 eV energy without entropy = -417.89078781 energy(sigma->0) = -417.89020142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4688 total energy-change (2. order) :-0.3029446E-04 (-0.1091579E-06) number of electron 674.0000009 magnetization 0.0018101 augmentation part 200.1912352 magnetization 0.0033725 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.066276 electrons x Angstroem Tr[quadrupol] -14403.802150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction -5.526162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56462E-03 rms(broyden)= 0.56386E-03 rms(prec ) = 0.67257E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1519 9.1613 7.7460 3.9741 2.1313 2.1313 2.4193 2.1763 1.7948 1.6019 1.0473 1.0473 1.1890 0.9329 0.9329 0.8367 0.8367 0.6357 0.6357 0.5982 0.5982 0.0950 0.4482 0.4054 0.3749 0.3641 0.3601 0.1681 0.1638 0.1651 0.1871 0.1933 0.3203 0.3101 0.2959 0.2959 0.2388 0.2420 0.2752 0.2752 0.2610 0.2610 0.2533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.12591933 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399789.43514619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25088747 PAW double counting = 61775.62175953 -60154.14192832 entropy T*S EENTRO = 0.00087791 eigenvalues EBANDS = -2543.09627141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.88993853 eV energy without entropy = -417.89081643 energy(sigma->0) = -417.89023116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4778 total energy-change (2. order) :-0.8955082E-04 (-0.1354928E-06) number of electron 674.0000009 magnetization 0.0004229 augmentation part 200.1911409 magnetization 0.0002299 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.066718 electrons x Angstroem Tr[quadrupol] -14403.821407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000130 eV added-field ion interaction -5.363898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33695E-03 rms(broyden)= 0.33568E-03 rms(prec ) = 0.40590E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1484 9.8600 6.9156 3.9943 2.0212 2.0212 2.4063 2.1716 1.8694 1.8694 1.1921 1.1921 1.0652 1.0319 1.0319 0.8885 0.8310 0.7157 0.5872 0.5872 0.5994 0.5994 0.4902 0.0871 0.4100 0.3784 0.3622 0.1639 0.1649 0.1687 0.1886 0.1935 0.3241 0.3191 0.3101 0.2962 0.2962 0.2413 0.2413 0.2396 0.2549 0.2574 0.2739 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.28818184 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399789.71855917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25151734 PAW double counting = 61775.64164862 -60154.16202444 entropy T*S EENTRO = 0.00088571 eigenvalues EBANDS = -2542.97564112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89002808 eV energy without entropy = -417.89091379 energy(sigma->0) = -417.89032331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3180 total energy-change (2. order) :-0.4780138E-04 (-0.5141964E-07) number of electron 674.0000009 magnetization 0.0046418 augmentation part 200.1911334 magnetization 0.0047580 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.066815 electrons x Angstroem Tr[quadrupol] -14403.836045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction -5.172336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27191E-03 rms(broyden)= 0.27037E-03 rms(prec ) = 0.32721E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1787 9.5519 7.3115 5.6119 2.5769 2.4403 1.8191 1.8191 1.9503 1.9503 1.1594 1.1594 1.2827 0.9969 0.9969 0.8690 0.8379 0.8379 0.6291 0.6291 0.6137 0.5981 0.0850 0.4385 0.4385 0.3920 0.3784 0.3628 0.1641 0.1649 0.1687 0.1888 0.1915 0.2209 0.3200 0.3091 0.2966 0.2966 0.2386 0.2416 0.2527 0.2591 0.2727 0.2727 0.2692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.47974274 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399789.85500282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25169968 PAW double counting = 61775.63462036 -60154.15518522 entropy T*S EENTRO = 0.00087598 eigenvalues EBANDS = -2543.03078972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89007588 eV energy without entropy = -417.89095186 energy(sigma->0) = -417.89036787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3332 total energy-change (2. order) :-0.3579706E-04 (-0.6295161E-07) number of electron 674.0000009 magnetization 0.0021039 augmentation part 200.1910333 magnetization 0.0011787 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.067013 electrons x Angstroem Tr[quadrupol] -14403.862192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction -4.787843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28859E-03 rms(broyden)= 0.28714E-03 rms(prec ) = 0.31000E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1620 10.1316 5.8955 4.6372 2.5929 2.3207 2.1726 1.7319 1.7319 1.0895 1.0895 1.0286 0.9432 0.9432 0.8869 0.7784 0.7784 0.6389 0.6389 0.5749 0.5477 0.0744 0.4123 0.4123 0.3557 0.3557 0.1652 0.1697 0.1836 0.1906 0.2011 0.3405 0.3209 0.2963 0.2963 0.2356 0.2430 0.2805 0.2728 0.2628 0.2595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.86423552 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399790.05848845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25231474 PAW double counting = 61775.64917542 -60154.16972304 entropy T*S EENTRO = 0.00088188 eigenvalues EBANDS = -2543.21247088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89011167 eV energy without entropy = -417.89099355 energy(sigma->0) = -417.89040563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2702 total energy-change (2. order) :-0.3694629E-04 (-0.2604747E-07) number of electron 674.0000009 magnetization 0.0000585 augmentation part 200.1910489 magnetization -0.0002327 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.066998 electrons x Angstroem Tr[quadrupol] -14403.874499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction -4.586847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14310E-03 rms(broyden)= 0.14016E-03 rms(prec ) = 0.16993E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1666 10.2099 5.2894 5.2894 2.6707 2.3409 2.3409 2.0100 1.6713 1.0928 1.0928 1.0984 0.9914 0.8375 0.8375 0.9151 0.8525 0.6670 0.6670 0.5730 0.5501 0.5501 0.0717 0.4133 0.4133 0.1653 0.1698 0.1785 0.1907 0.2010 0.3573 0.3310 0.3310 0.3045 0.3045 0.2968 0.2354 0.2431 0.2804 0.2587 0.2632 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.06523107 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399790.13372615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25241196 PAW double counting = 61775.62192173 -60154.14262931 entropy T*S EENTRO = 0.00088010 eigenvalues EBANDS = -2543.33820116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89014862 eV energy without entropy = -417.89102872 energy(sigma->0) = -417.89044199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2740 total energy-change (2. order) :-0.1402302E-04 (-0.2553075E-07) number of electron 674.0000009 magnetization -0.0003495 augmentation part 200.1910651 magnetization -0.0002352 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.067097 electrons x Angstroem Tr[quadrupol] -14403.876732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000132 eV added-field ion interaction -4.593595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95518E-04 rms(broyden)= 0.91056E-04 rms(prec ) = 0.11625E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1678 10.2578 5.3320 5.3320 2.8399 2.4873 2.2932 2.0579 1.6798 1.0981 1.0981 1.2435 0.8829 0.8829 1.0208 0.9419 0.8587 0.6740 0.6740 0.0647 0.5828 0.5828 0.5732 0.4154 0.4154 0.3835 0.1651 0.1702 0.1761 0.1909 0.1999 0.3476 0.3476 0.3290 0.3020 0.3020 0.2935 0.2358 0.2431 0.2562 0.2629 0.2796 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.05848340 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399790.20543249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25247293 PAW double counting = 61775.58895639 -60154.10977735 entropy T*S EENTRO = 0.00088004 eigenvalues EBANDS = -2543.25970870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89016264 eV energy without entropy = -417.89104268 energy(sigma->0) = -417.89045599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2614 total energy-change (2. order) :-0.5860922E-05 (-0.2149786E-07) number of electron 674.0000009 magnetization -0.0003495 augmentation part 200.1910651 magnetization -0.0002352 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.067039 electrons x Angstroem Tr[quadrupol] -14403.888311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction -4.389648 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.26243037 Ewald energy TEWEN = 349888.83332983 -Hartree energ DENC = -399790.25473687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25250779 PAW double counting = 61775.57103495 -60154.09192209 entropy T*S EENTRO = 0.00088213 eigenvalues EBANDS = -2543.41432793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.89016850 eV energy without entropy = -417.89105064 energy(sigma->0) = -417.89046255 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.8572 2 -73.8539 3 -73.8598 4 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0.00000 408 5.3164 0.00000 409 5.3354 0.00000 410 5.3682 0.00000 411 5.4194 0.00000 412 5.4249 0.00000 413 5.4841 0.00000 414 5.5150 0.00000 415 5.6732 0.00000 416 5.8033 0.00000 417 5.8545 0.00000 418 5.8845 0.00000 419 5.8886 0.00000 420 5.9445 0.00000 421 5.9959 0.00000 422 6.0162 0.00000 423 6.1306 0.00000 424 6.2736 0.00000 425 6.3209 0.00000 426 6.3856 0.00000 427 6.4107 0.00000 428 6.4348 0.00000 429 6.4699 0.00000 430 6.5429 0.00000 431 6.6729 0.00000 432 6.7911 0.00000 433 6.8124 0.00000 434 6.8571 0.00000 435 6.8948 0.00000 436 7.0187 0.00000 437 7.0456 0.00000 438 7.0820 0.00000 439 7.0928 0.00000 440 7.1604 0.00000 441 7.1742 0.00000 442 7.1927 0.00000 443 7.2329 0.00000 444 7.2789 0.00000 445 7.3347 0.00000 446 7.3981 0.00000 447 7.4171 0.00000 448 7.4877 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.2985 1.00000 2 -21.9305 1.00000 3 -21.3725 1.00000 4 -20.7983 1.00000 5 -10.3557 1.00000 6 -9.5688 1.00000 7 -9.5568 1.00000 8 -9.2436 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N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.62848 E6 (eV) : -19.8871 E8 (eV) : -17.7414 % E8 : 47.15 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65221 1353.65221 1353.65221 Ewald 385571.69824384816.70153************ -260.55953 178.31835 159.33710 Hartree395764.99949395151.15102************ -129.18822 137.28615 175.12866 E(xc) -2990.21738 -2990.73959 -3010.08569 -0.50982 0.14600 -0.16814 Local ************************799434.75955 365.72269 -310.65774 -338.80405 n-local 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0.614E+01 -.186E+01 -.150E-04 -.161E-03 0.247E-03 ----------------------------------------------------------------------------------------------- -.275E+02 0.923E+01 0.168E+02 -.142E-12 -.568E-13 0.168E-10 0.275E+02 -.923E+01 -.168E+02 -.448E-03 -.946E-04 0.919E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05627 6.38930 29.04279 0.001245 -0.000309 0.034454 9.67166 8.78748 29.04093 -0.000032 -0.000025 0.035013 8.28679 6.38964 29.04051 0.000977 0.001249 0.028641 6.89957 8.79015 29.03527 -0.000073 0.000499 0.029060 12.44326 3.98746 29.05115 0.005845 0.000546 0.047648 11.05674 1.58858 29.04105 0.005722 0.003000 0.032843 9.67222 3.98689 29.03823 0.001867 -0.002721 0.029521 2.74268 1.58903 0.00039 0.002197 0.002218 0.042615 15.21352 8.79120 29.03598 0.001570 -0.006615 0.033672 13.82732 6.38908 29.04482 0.002213 -0.004110 0.046448 12.44278 8.78849 29.03845 0.002035 0.000481 0.035942 5.51331 6.38957 29.04019 -0.000525 -0.003135 0.040913 8.28716 1.58604 29.03979 -0.003371 0.003062 0.031393 6.89997 3.98670 29.04076 -0.003317 0.001338 0.040568 5.51346 1.58611 29.04899 -0.001794 0.000307 0.041421 4.12652 3.98686 29.04936 -0.000544 0.002261 0.042579 12.44336 7.18523 2.29139 0.008473 0.004684 -0.080333 11.06060 4.78784 2.29128 0.005759 -0.006404 -0.081077 9.67332 7.18702 2.29423 0.002596 0.003294 -0.085057 13.83507 4.78399 2.30929 -0.018254 0.012553 -0.096150 11.05635 9.58690 2.29230 0.006947 0.005396 -0.079780 4.12949 2.39254 2.31309 -0.000701 -0.020042 -0.096622 8.29007 9.58982 2.28926 -0.004369 0.005498 -0.080149 12.45737 2.39346 2.30680 -0.011944 -0.003284 -0.081525 8.28798 4.78719 2.28244 -0.005144 -0.006304 -0.079267 6.90214 7.18953 2.28278 -0.004443 0.000653 -0.075520 5.51150 4.78555 2.29391 0.024689 0.012164 -0.100777 15.21506 7.18324 2.28617 0.001208 0.016976 -0.089679 9.67614 2.38639 2.29013 0.000825 0.016739 -0.074789 13.83032 9.59045 2.28863 -0.007501 -0.005656 -0.079779 6.89420 2.38888 2.29132 0.013090 0.000660 -0.088548 16.60386 9.59379 2.28371 0.011884 -0.003222 -0.082425 5.50334 3.18828 4.55717 0.006279 0.003225 0.049091 4.13072 5.58482 4.55545 0.004067 0.012027 0.074121 2.76026 3.19425 4.59339 -0.014041 -0.000947 0.064893 12.44287 5.58414 4.55073 -0.003703 0.007982 0.043964 6.90304 0.78732 4.54375 0.004422 0.003714 0.029605 11.06212 7.98581 4.54464 0.002935 0.005919 0.033754 4.12822 0.78136 4.55279 -0.004910 -0.004589 0.040527 13.83432 7.99029 4.53572 -0.001592 0.006249 0.028295 9.67536 5.58031 4.54281 -0.008907 0.004686 0.043854 8.29123 3.17877 4.52955 0.009788 -0.002561 -0.005126 6.90661 5.59237 4.52745 0.003446 0.018930 0.016748 11.06610 3.18134 4.54421 -0.004244 0.007507 0.037499 8.28632 7.98997 4.53889 -0.002716 -0.005400 0.042813 1.36043 0.79056 4.54485 -0.002371 0.002707 0.031121 5.51349 7.99676 4.52534 0.003439 0.002189 0.028345 9.67637 0.78731 4.54622 -0.001455 0.005346 0.030235 6.90954 3.98113 6.77209 -0.017514 -0.000572 0.006958 5.51675 1.56501 6.84283 0.001621 -0.004369 -0.006005 4.10979 3.98840 6.90969 -0.006034 0.007811 -0.007872 8.28954 1.57867 6.85124 -0.001700 -0.005624 0.004990 5.52629 6.41036 6.81026 -0.013115 0.006805 0.002482 15.21736 8.78924 6.84137 -0.003686 0.005332 -0.001845 13.81668 6.40389 6.83427 0.002905 0.003668 -0.001899 12.44533 8.78365 6.84429 -0.001827 0.012050 -0.003029 2.73675 1.56581 6.85752 -0.009069 -0.001229 -0.003372 12.42340 3.98469 6.85511 -0.016410 0.005546 -0.002455 11.05733 1.58072 6.84943 -0.004865 0.010832 -0.003099 9.67676 3.98213 6.84237 0.018854 0.010954 0.004697 9.67370 8.77881 6.84677 -0.007132 -0.002679 -0.005089 8.29546 6.38711 6.84511 0.004300 0.019118 0.003907 6.90395 8.78470 6.83837 -0.002720 -0.000941 -0.004534 11.05552 6.38495 6.84832 -0.013018 0.002376 -0.006775 7.62163 3.47060 9.30473 -0.167677 0.181512 -0.052213 7.52046 5.02587 9.14798 -0.095244 -0.176359 0.051531 5.27765 4.30646 9.33607 -0.292839 -0.073724 -0.072851 4.04410 5.27805 9.26912 -0.060695 -0.086778 -0.019477 7.02416 4.23581 9.48793 0.224373 -0.065212 -0.088361 4.28397 4.32875 9.19900 0.286936 -0.022422 0.004584 8.68578 4.35717 11.78180 0.052054 -0.101233 0.204086 6.57188 5.59045 12.15093 -0.320105 0.378403 0.081368 7.25442 4.32788 12.01890 0.415044 -0.202000 0.083279 ----------------------------------------------------------------------------------- total drift: 0.000107 0.000181 -0.000939 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.5186510278 eV energy without entropy= -455.5195331610 energy(sigma->0) = -455.51894507 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.375 0.213 7.202 7.790 2 0.375 0.213 7.202 7.790 3 0.375 0.214 7.202 7.790 4 0.375 0.212 7.203 7.790 5 0.375 0.214 7.201 7.790 6 0.375 0.212 7.204 7.792 7 0.375 0.213 7.202 7.790 8 0.375 0.214 7.201 7.790 9 0.374 0.212 7.204 7.791 10 0.374 0.213 7.202 7.790 11 0.374 0.213 7.203 7.790 12 0.374 0.213 7.203 7.790 13 0.374 0.213 7.204 7.791 14 0.375 0.213 7.203 7.790 15 0.375 0.213 7.202 7.790 16 0.376 0.213 7.202 7.790 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.198 7.836 19 0.366 0.273 7.196 7.836 20 0.365 0.273 7.197 7.835 21 0.365 0.272 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.200 7.837 25 0.365 0.273 7.197 7.836 26 0.366 0.274 7.197 7.836 27 0.365 0.273 7.198 7.836 28 0.365 0.272 7.200 7.837 29 0.366 0.273 7.195 7.834 30 0.365 0.272 7.196 7.833 31 0.364 0.272 7.201 7.837 32 0.365 0.273 7.196 7.833 33 0.367 0.276 7.196 7.838 34 0.365 0.273 7.199 7.838 35 0.366 0.275 7.192 7.833 36 0.365 0.273 7.198 7.837 37 0.365 0.272 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.365 0.274 7.199 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.198 7.836 42 0.367 0.275 7.197 7.839 43 0.367 0.275 7.198 7.841 44 0.366 0.273 7.199 7.838 45 0.366 0.273 7.199 7.838 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.199 7.840 48 0.366 0.273 7.199 7.838 49 0.373 0.226 7.213 7.813 50 0.374 0.212 7.211 7.797 51 0.353 0.230 7.177 7.760 52 0.376 0.215 7.206 7.797 53 0.377 0.216 7.215 7.808 54 0.376 0.216 7.201 7.793 55 0.377 0.216 7.210 7.803 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.208 7.793 58 0.375 0.213 7.207 7.795 59 0.376 0.215 7.201 7.792 60 0.377 0.217 7.204 7.798 61 0.376 0.216 7.200 7.792 62 0.378 0.218 7.207 7.803 63 0.377 0.217 7.199 7.793 64 0.376 0.216 7.200 7.793 65 1.147 0.615 0.344 2.106 66 1.139 0.618 0.340 2.097 67 1.132 0.670 0.333 2.135 68 1.165 0.621 0.347 2.133 69 0.147 0.641 0.000 0.788 70 0.148 0.637 0.000 0.785 71 0.155 0.624 0.000 0.779 72 0.155 0.625 0.000 0.779 73 0.521 0.698 0.113 1.331 -------------------------------------------------- tot 29.39 21.37 462.30 513.07 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): 6307.599 User time (sec): 5160.956 System time (sec): 1146.642 Elapsed time (sec): 6311.379 Maximum memory used (kb): 217976. Average memory used (kb): N/A Minor page faults: 144260 Major page faults: 0 Voluntary context switches: 3833