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 18:07:50 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 2 2.77 12 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 2.80 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 46 2.77 21 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 2.80 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 23 2.77 46 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 2.81 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 2.81 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 2.81 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 2.81 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 2.81 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 66 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 2.81 38 2.81 65 0.507 0.361 0.320- 69 0.99 66 1.57 49 2.68 66 0.417 0.524 0.315- 69 1.00 65 1.57 67 2.36 49 2.67 62 2.78 67 0.252 0.449 0.321- 70 1.01 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 1.00 70 0.161 0.451 0.317- 68 0.98 67 1.01 71 0.557 0.454 0.405- 72 0.302 0.582 0.418- 73 0.428 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) 0.664514610 0.665444920 0.999674120 0.414741210 0.915217500 0.999609110 0.414698620 0.665480780 0.999597450 0.164571070 0.915493780 0.999417570 0.914691260 0.415294270 0.999959380 0.914555170 0.165450600 0.999616000 0.664782580 0.415236710 0.999519310 0.164631770 0.165497540 0.000016860 0.914404710 0.915602540 0.999440700 0.914465060 0.665421550 0.999742280 0.664634210 0.915320820 0.999525600 0.164543560 0.665474270 0.999584360 0.664878190 0.165185900 0.999572880 0.414745480 0.415214450 0.999602910 0.414696830 0.165194580 0.999886520 0.164581660 0.415230670 0.999900350 0.748174670 0.748343330 0.078871290 0.748297580 0.498652770 0.078869090 0.498235530 0.748525970 0.078968930 0.998746350 0.498253700 0.079483640 0.498008350 0.998473910 0.078902570 0.247879190 0.249181550 0.079616810 0.248345210 0.998776740 0.078798730 0.998967400 0.249273380 0.079399180 0.498254590 0.498582970 0.078565240 0.248153610 0.748788040 0.078575750 0.247912980 0.498413770 0.078957310 0.998275860 0.748137900 0.078692050 0.748480630 0.248540540 0.078828320 0.748023750 0.998843700 0.078777660 0.497437510 0.248797720 0.078869850 0.998011020 0.999191460 0.078608830 0.330356910 0.332060760 0.156857780 0.081749650 0.581651030 0.156793780 0.082628670 0.332676110 0.158097570 0.831512710 0.581583920 0.156631950 0.581630210 0.081994340 0.156394690 0.581904250 0.831715790 0.156424840 0.331664060 0.081376620 0.156703330 0.831714650 0.832185060 0.156117580 0.582092690 0.581185050 0.156362170 0.582306180 0.331064790 0.155908480 0.331733430 0.582439090 0.155833310 0.832462520 0.331329890 0.156408550 0.331320400 0.832154920 0.156225750 0.081540820 0.082334960 0.156432350 0.080866910 0.832862470 0.155760020 0.831778760 0.081994060 0.156479400 0.415896960 0.414634150 0.233107520 0.416097490 0.162987720 0.235536200 0.162986490 0.415392820 0.237836700 0.665486040 0.164408340 0.235823790 0.164635000 0.667642230 0.234410900 0.914858300 0.915393700 0.235486830 0.912733780 0.666963730 0.235239880 0.665120910 0.914809030 0.235586850 0.165310680 0.163077360 0.236041800 0.913052200 0.415001320 0.235959510 0.915027450 0.164624190 0.235763880 0.665456990 0.414728010 0.235516050 0.415382110 0.914311750 0.235673410 0.415620080 0.665224820 0.235607570 0.165251710 0.914926590 0.235383960 0.664682210 0.664987880 0.235726950 0.506853260 0.361380300 0.320286900 0.416617130 0.523620770 0.314854540 0.251876460 0.448568510 0.321366670 0.089813220 0.549907530 0.319053940 0.412820900 0.441107930 0.326629050 0.160958170 0.450737260 0.316642880 0.557103770 0.453803530 0.405437660 0.301583180 0.582298970 0.418242230 0.428336660 0.450633760 0.413683520 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) 0.66451461 0.66544492 0.99967412 0.41474121 0.91521750 0.99960911 0.41469862 0.66548078 0.99959745 0.16457107 0.91549378 0.99941757 0.91469126 0.41529427 0.99995938 0.91455517 0.16545060 0.99961600 0.66478258 0.41523671 0.99951931 0.16463177 0.16549754 0.00001686 0.91440471 0.91560254 0.99944070 0.91446506 0.66542155 0.99974228 0.66463421 0.91532082 0.99952560 0.16454356 0.66547427 0.99958436 0.66487819 0.16518590 0.99957288 0.41474548 0.41521445 0.99960291 0.41469683 0.16519458 0.99988652 0.16458166 0.41523067 0.99990035 0.74817467 0.74834333 0.07887129 0.74829758 0.49865277 0.07886909 0.49823553 0.74852597 0.07896893 0.99874635 0.49825370 0.07948364 0.49800835 0.99847391 0.07890257 0.24787919 0.24918155 0.07961681 0.24834521 0.99877674 0.07879873 0.99896740 0.24927338 0.07939918 0.49825459 0.49858297 0.07856524 0.24815361 0.74878804 0.07857575 0.24791298 0.49841377 0.07895731 0.99827586 0.74813790 0.07869205 0.74848063 0.24854054 0.07882832 0.74802375 0.99884370 0.07877766 0.49743751 0.24879772 0.07886985 0.99801102 0.99919146 0.07860883 0.33035691 0.33206076 0.15685778 0.08174965 0.58165103 0.15679378 0.08262867 0.33267611 0.15809757 0.83151271 0.58158392 0.15663195 0.58163021 0.08199434 0.15639469 0.58190425 0.83171579 0.15642484 0.33166406 0.08137662 0.15670333 0.83171465 0.83218506 0.15611758 0.58209269 0.58118505 0.15636217 0.58230618 0.33106479 0.15590848 0.33173343 0.58243909 0.15583331 0.83246252 0.33132989 0.15640855 0.33132040 0.83215492 0.15622575 0.08154082 0.08233496 0.15643235 0.08086691 0.83286247 0.15576002 0.83177876 0.08199406 0.15647940 0.41589696 0.41463415 0.23310752 0.41609749 0.16298772 0.23553620 0.16298649 0.41539282 0.23783670 0.66548604 0.16440834 0.23582379 0.16463500 0.66764223 0.23441090 0.91485830 0.91539370 0.23548683 0.91273378 0.66696373 0.23523988 0.66512091 0.91480903 0.23558685 0.16531068 0.16307736 0.23604180 0.91305220 0.41500132 0.23595951 0.91502745 0.16462419 0.23576388 0.66545699 0.41472801 0.23551605 0.41538211 0.91431175 0.23567341 0.41562008 0.66522482 0.23560757 0.16525171 0.91492659 0.23538396 0.66468221 0.66498788 0.23572695 0.50685326 0.36138030 0.32028690 0.41661713 0.52362077 0.31485454 0.25187646 0.44856851 0.32136667 0.08981322 0.54990753 0.31905394 0.41282090 0.44110793 0.32662905 0.16095817 0.45073726 0.31664288 0.55710377 0.45380353 0.40543766 0.30158318 0.58229897 0.41824223 0.42833666 0.45063376 0.41368352 position of ions in cartesian coordinates (Angst): 11.05626738 6.38929395 29.04294288 9.67165649 8.78749459 29.04105418 8.28678133 6.38963826 29.04071543 6.89957677 8.79014730 29.03548948 12.44325325 3.98746325 29.05123037 11.05674859 1.58858004 29.04125435 9.67222168 3.98691059 29.03844528 2.74268324 1.58903074 0.00048982 15.21351008 8.79119156 29.03616147 13.82731341 6.38906956 29.04492309 12.44276788 8.78848662 29.03862802 5.51330116 6.38957575 29.04033514 8.28713759 1.58603851 29.04000161 6.89996202 3.98669686 29.04087406 5.51345005 1.58612185 29.04911361 4.12651074 3.98685260 29.04951541 12.44334125 7.18524609 2.29140109 11.06055686 4.78783297 2.29133718 9.67330352 7.18699971 2.29423777 13.83504504 4.78400128 2.30919134 11.05635865 9.58688408 2.29230985 4.12953715 2.39252584 2.31306025 8.29004717 9.58979171 2.28929305 12.45728590 2.39340755 2.30673757 8.28796836 4.78716278 2.28250960 6.90212311 7.18951599 2.28281494 5.51151807 4.78553820 2.29390018 15.21504928 7.18327365 2.28619374 9.67610172 2.38637116 2.29015271 13.83030424 9.59043463 2.28868091 6.89423748 2.38884049 2.29135926 16.60381584 9.59377366 2.28377600 5.50339610 3.18829364 4.55709661 4.13070346 5.58474382 4.55523726 2.76026910 3.19420194 4.59311550 12.44287933 5.58409946 4.55053571 6.90300734 0.78727168 4.54364273 11.06208882 7.98574984 4.54451866 4.12823340 0.78134062 4.55260947 13.83431306 7.99025555 4.53559202 9.67537345 5.58026970 4.54269795 8.29121129 3.17873079 4.52951716 6.90661714 5.59231041 4.52733329 11.06613913 3.18127616 4.54404540 8.28632509 7.98996616 4.53873462 1.36045462 0.79054216 4.54473684 5.51349462 7.99675973 4.52520404 9.67637769 0.78726899 4.54610376 6.90951150 3.98112509 6.77233536 5.51674541 1.56493261 6.84289437 4.10972412 3.98840949 6.90972944 8.28956640 1.57857274 6.85124955 5.52633293 6.41039150 6.81020169 15.21738129 8.78918638 6.84146005 13.81666788 6.40387686 6.83428556 12.44532679 8.78357265 6.84436587 2.73679410 1.56579329 6.85758326 12.42345720 3.98465048 6.85519254 11.05740355 1.58064523 6.84950902 9.67687885 3.98202629 6.84230896 9.67374110 8.77879800 6.84688065 8.29557856 6.38718065 6.84496784 6.90397877 8.78470141 6.83847143 11.05559196 6.38490566 6.84843611 7.62272484 3.46980628 9.30510649 7.52165781 5.02756414 9.14728334 5.27914608 4.30694710 9.33647641 4.04413495 5.27995744 9.26928603 7.02216360 4.23531406 9.48936124 4.28316647 4.32777043 9.19923893 8.69219074 4.35721133 11.77894132 6.57156759 5.59096504 12.15094495 7.24699124 4.32677667 12.01850343 -------------------------------------------------------------------------------------------------------- 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 : 9000 total energy-change (2. order) : 0.4215186E+04 (-0.2537935E+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] -14403.133320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010434 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64177560 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -400381.17431131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26555586 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00084194 eigenvalues EBANDS = 2462.57168825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.18613116 eV energy without entropy = 4215.18697311 energy(sigma->0) = 4215.18641181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4321269E+04 (-0.3927268E+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] -14403.133320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010434 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64177560 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -400381.17431131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26555586 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00045595 eigenvalues EBANDS = -1858.69777703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.08294811 eV energy without entropy = -106.08249217 energy(sigma->0) = -106.08279613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3213373E+03 (-0.3004359E+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] -14403.133320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010434 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64177560 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -400381.17431131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26555586 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01340467 eigenvalues EBANDS = -2180.04895166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.42026212 eV energy without entropy = -427.43366680 energy(sigma->0) = -427.42473035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8475404E+01 (-0.8377733E+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] -14403.133320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010434 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64177560 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -400381.17431131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26555586 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01380294 eigenvalues EBANDS = -2188.52475429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.89566649 eV energy without entropy = -435.90946943 energy(sigma->0) = -435.90026747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.2809677E+00 (-0.2802632E+00) number of electron 674.0000008 magnetization 69.8744492 augmentation part 188.3434047 magnetization 53.6345434 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.000167 electrons x Angstroem Tr[quadrupol] -14403.133320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99442E+01 rms(broyden)= 0.99438E+01 rms(prec ) = 0.10020E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64177560 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -400381.17431131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26555586 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01383482 eigenvalues EBANDS = -2188.80575392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.17663423 eV energy without entropy = -436.19046906 energy(sigma->0) = -436.18124584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9707 total energy-change (2. order) : 0.4802711E+02 (-0.1098367E+02) number of electron 674.0000009 magnetization 67.0113651 augmentation part 199.4438277 magnetization 50.6959529 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.766444 electrons x Angstroem Tr[quadrupol] -14389.791070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017186 eV added-field ion interaction 34.178190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71601E+01 rms(broyden)= 0.71594E+01 rms(prec ) = 0.76168E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9237 0.9237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.81321456 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399517.86776317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87973309 PAW double counting = 52066.10212569 -50357.96327845 entropy T*S EENTRO = 0.02693339 eigenvalues EBANDS = -2953.17083089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.14952477 eV energy without entropy = -388.17645816 energy(sigma->0) = -388.15850257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11126 total energy-change (2. order) :-0.3548585E+03 (-0.3772901E+02) number of electron 674.0000008 magnetization 65.3893391 augmentation part 182.8000331 magnetization 46.9338538 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -6.013932 electrons x Angstroem Tr[quadrupol] -14405.752244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.058084 eV added-field ion interaction -214.350636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14022E+02 rms(broyden)= 0.14021E+02 rms(prec ) = 0.18680E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6332 1.0983 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1138.24348941 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -400422.67112449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.14456016 PAW double counting = 56105.85441412 -54431.73392085 entropy T*S EENTRO = -0.00151722 eigenvalues EBANDS = -2111.87424567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -743.00800352 eV energy without entropy = -743.00648631 energy(sigma->0) = -743.00749779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10136 total energy-change (2. order) : 0.2424351E+03 (-0.1143555E+02) number of electron 674.0000009 magnetization 62.6136849 augmentation part 196.4456012 magnetization 50.2275237 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 2.770751 electrons x Angstroem Tr[quadrupol] -14407.550268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.224594 eV added-field ion interaction 98.756059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90782E+01 rms(broyden)= 0.90779E+01 rms(prec ) = 0.10447E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6446 1.4294 0.3476 0.1567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1452.18367464 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -400110.72107149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.43458670 PAW double counting = 58096.95428774 -56447.70096415 entropy T*S EENTRO = -0.01095649 eigenvalues EBANDS = -2470.74275903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -500.57286107 eV energy without entropy = -500.56190459 energy(sigma->0) = -500.56920891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) : 0.9999856E+02 (-0.6855610E+01) number of electron 674.0000009 magnetization 60.3808548 augmentation part 201.5338792 magnetization 47.4952069 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.224785 electrons x Angstroem Tr[quadrupol] -14384.705539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001478 eV added-field ion interaction 9.353215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50720E+01 rms(broyden)= 0.50719E+01 rms(prec ) = 0.64003E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7103 1.7399 0.5738 0.4033 0.1242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.00394643 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399475.25121912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.57770202 PAW double counting = 60788.67461295 -59168.61681703 entropy T*S EENTRO = 0.01443500 eigenvalues EBANDS = -2892.00730594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.57430467 eV energy without entropy = -400.58873967 energy(sigma->0) = -400.57911634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) : 0.1884265E+00 (-0.4346112E+01) number of electron 674.0000009 magnetization 58.7591805 augmentation part 200.2794221 magnetization 44.0599872 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.924709 electrons x Angstroem Tr[quadrupol] -14401.728619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.108376 eV added-field ion interaction -80.086344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48539E+01 rms(broyden)= 0.48533E+01 rms(prec ) = 0.68026E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6865 1.9030 0.6887 0.3560 0.3560 0.1286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1273.45748992 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399947.79998165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.79539564 PAW double counting = 61294.04022548 -59667.50764866 entropy T*S EENTRO = -0.02614468 eigenvalues EBANDS = -2336.37555525 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.38587820 eV energy without entropy = -400.35973352 energy(sigma->0) = -400.37716331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) : 0.9480564E+01 (-0.2428827E+01) number of electron 674.0000009 magnetization 56.9272521 augmentation part 199.5559446 magnetization 41.4012870 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.212849 electrons x Angstroem Tr[quadrupol] -14415.588985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001325 eV added-field ion interaction -8.856564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46959E+01 rms(broyden)= 0.46957E+01 rms(prec ) = 0.61106E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6808 2.2108 0.7576 0.3962 0.3962 0.1324 0.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.79432003 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -400210.07883732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67468635 PAW double counting = 61759.36863777 -60133.91719892 entropy T*S EENTRO = 0.00425385 eigenvalues EBANDS = -2137.78151696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.90531418 eV energy without entropy = -390.90956803 energy(sigma->0) = -390.90673213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9964 total energy-change (2. order) : 0.1512551E+02 (-0.8237358E+00) number of electron 674.0000009 magnetization 56.0201371 augmentation part 200.5619921 magnetization 40.6128325 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.534869 electrons x Angstroem Tr[quadrupol] -14406.615452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008369 eV added-field ion interaction 23.851524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28021E+01 rms(broyden)= 0.28011E+01 rms(prec ) = 0.34941E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6357 2.0624 0.6699 0.6699 0.3434 0.3434 0.1308 0.2305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.49536458 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -400004.95781495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.91539095 PAW double counting = 62548.77165067 -60933.07337337 entropy T*S EENTRO = -0.00405761 eigenvalues EBANDS = -2348.95730930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.77980802 eV energy without entropy = -375.77575041 energy(sigma->0) = -375.77845548 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10103 total energy-change (2. order) : 0.1770180E+00 (-0.2765593E+00) number of electron 674.0000009 magnetization 55.4153168 augmentation part 200.8878558 magnetization 39.4787796 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.642648 electrons x Angstroem Tr[quadrupol] -14402.943646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012082 eV added-field ion interaction 20.988054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23948E+01 rms(broyden)= 0.23947E+01 rms(prec ) = 0.30886E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5855 2.0689 0.5668 0.5668 0.3841 0.3841 0.3834 0.1314 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.62818173 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399923.91683522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.32817216 PAW double counting = 62190.27419977 -60571.41205271 entropy T*S EENTRO = -0.00361746 eigenvalues EBANDS = -2429.53117924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.60278997 eV energy without entropy = -375.59917250 energy(sigma->0) = -375.60158415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10114 total energy-change (2. order) : 0.9399434E+00 (-0.1175281E+00) number of electron 674.0000009 magnetization 54.1524111 augmentation part 200.9238117 magnetization 38.3620978 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.619446 electrons x Angstroem Tr[quadrupol] -14400.451073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011226 eV added-field ion interaction 16.533923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15957E+01 rms(broyden)= 0.15957E+01 rms(prec ) = 0.19281E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6015 2.1156 0.7016 0.7016 0.6167 0.3653 0.3653 0.1311 0.2083 0.2083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.17490734 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399877.85935482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.62755824 PAW double counting = 62171.82376192 -60552.72849234 entropy T*S EENTRO = -0.01470226 eigenvalues EBANDS = -2468.71686568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.66284659 eV energy without entropy = -374.64814433 energy(sigma->0) = -374.65794584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10442 total energy-change (2. order) :-0.2678702E+01 (-0.1115605E+00) number of electron 674.0000009 magnetization 52.1894016 augmentation part 201.0160203 magnetization 36.2415656 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.614370 electrons x Angstroem Tr[quadrupol] -14396.382478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011042 eV added-field ion interaction 14.565396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11698E+01 rms(broyden)= 0.11696E+01 rms(prec ) = 0.12601E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6176 2.0823 0.8642 0.8642 0.5586 0.5586 0.3518 0.3518 0.1312 0.2182 0.1956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.20656300 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399800.13837289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.61389148 PAW double counting = 62263.13037571 -60645.10236220 entropy T*S EENTRO = -0.00799491 eigenvalues EBANDS = -2543.07398972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.34154851 eV energy without entropy = -377.33355360 energy(sigma->0) = -377.33888354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10715 total energy-change (2. order) :-0.5963609E+01 (-0.1277701E+00) number of electron 674.0000009 magnetization 49.9029305 augmentation part 200.9532865 magnetization 34.8223015 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.668221 electrons x Angstroem Tr[quadrupol] -14395.456107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013063 eV added-field ion interaction 37.772980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15218E+01 rms(broyden)= 0.15218E+01 rms(prec ) = 0.18660E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6278 1.8119 1.0526 1.0526 0.7147 0.7147 0.3433 0.3433 0.3314 0.1312 0.2230 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.41212717 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399779.72553872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.51701632 PAW double counting = 62210.72594502 -60591.63784299 entropy T*S EENTRO = -0.01907151 eigenvalues EBANDS = -2590.60813352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30515721 eV energy without entropy = -383.28608570 energy(sigma->0) = -383.29880004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10878 total energy-change (2. order) :-0.3271773E+01 (-0.1336586E+00) number of electron 674.0000009 magnetization 47.6866578 augmentation part 200.6094408 magnetization 32.2301623 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.652111 electrons x Angstroem Tr[quadrupol] -14396.171746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012441 eV added-field ion interaction 27.134091 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11229E+01 rms(broyden)= 0.11229E+01 rms(prec ) = 0.13893E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6555 1.7388 1.7388 0.9240 0.7009 0.7009 0.6022 0.3447 0.3447 0.1312 0.2422 0.2126 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.77386008 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399823.84290678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.62262897 PAW double counting = 62047.54646955 -60425.49007704 entropy T*S EENTRO = -0.01050358 eigenvalues EBANDS = -2540.20674260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.57693039 eV energy without entropy = -386.56642681 energy(sigma->0) = -386.57342920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10857 total energy-change (2. order) :-0.3902472E+01 (-0.1043745E+00) number of electron 674.0000009 magnetization 44.7011821 augmentation part 200.3893460 magnetization 29.9940101 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.655235 electrons x Angstroem Tr[quadrupol] -14396.928062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012560 eV added-field ion interaction 21.399143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85338E+00 rms(broyden)= 0.85336E+00 rms(prec ) = 0.10146E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6722 1.9587 1.9587 0.9477 0.6867 0.6867 0.7142 0.3510 0.3510 0.3263 0.1312 0.2289 0.2148 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.03879210 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399852.15542760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.82462005 PAW double counting = 62032.67456534 -60409.76480247 entropy T*S EENTRO = -0.01036301 eigenvalues EBANDS = -2508.11712781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.47940239 eV energy without entropy = -390.46903938 energy(sigma->0) = -390.47594806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11003 total energy-change (2. order) :-0.4134388E+01 (-0.9310070E-01) number of electron 674.0000009 magnetization 41.7309649 augmentation part 200.3765376 magnetization 27.8336111 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.702080 electrons x Angstroem Tr[quadrupol] -14396.890499 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014420 eV added-field ion interaction 20.834282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70424E+00 rms(broyden)= 0.70423E+00 rms(prec ) = 0.82752E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6990 2.1029 2.1029 0.7268 0.7268 0.8825 0.8825 0.5796 0.3508 0.3508 0.3205 0.1312 0.2317 0.2137 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.47207181 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399850.85244619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.86355270 PAW double counting = 62080.13732222 -60457.76918409 entropy T*S EENTRO = -0.01249414 eigenvalues EBANDS = -2509.48295407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.61379074 eV energy without entropy = -394.60129661 energy(sigma->0) = -394.60962603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11281 total energy-change (2. order) :-0.3119440E+01 (-0.8588027E-01) number of electron 674.0000009 magnetization 37.5071395 augmentation part 200.4333017 magnetization 24.6870399 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.738576 electrons x Angstroem Tr[quadrupol] -14397.289904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015959 eV added-field ion interaction 35.139093 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68993E+00 rms(broyden)= 0.68992E+00 rms(prec ) = 0.80019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7244 2.3863 2.1284 1.0663 1.0663 0.7423 0.7423 0.5573 0.3483 0.3483 0.4280 0.1312 0.2981 0.2273 0.2132 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.77534443 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399841.19810740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.70380535 PAW double counting = 62086.24895571 -60464.39959887 entropy T*S EENTRO = -0.01738705 eigenvalues EBANDS = -2533.87658346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.73323028 eV energy without entropy = -397.71584323 energy(sigma->0) = -397.72743460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12034 total energy-change (2. order) :-0.3630397E+01 (-0.1527376E+00) number of electron 674.0000009 magnetization 34.6873769 augmentation part 200.4516793 magnetization 23.4605743 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.718996 electrons x Angstroem Tr[quadrupol] -14397.804524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015124 eV added-field ion interaction 36.352754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65991E+00 rms(broyden)= 0.65991E+00 rms(prec ) = 0.76013E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7544 2.7893 2.1485 1.2244 1.2244 0.7159 0.7159 0.5980 0.5980 0.3486 0.3486 0.3399 0.1312 0.2609 0.2304 0.2131 0.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.98984027 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399841.03431495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.23675734 PAW double counting = 62050.15424125 -60428.49267479 entropy T*S EENTRO = -0.01659162 eigenvalues EBANDS = -2536.23122591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.36362740 eV energy without entropy = -401.34703578 energy(sigma->0) = -401.35809686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11417 total energy-change (2. order) :-0.2466576E+01 (-0.7200670E-01) number of electron 674.0000009 magnetization 29.7167664 augmentation part 200.3331184 magnetization 19.5554942 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.653977 electrons x Angstroem Tr[quadrupol] -14398.288715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012512 eV added-field ion interaction 29.162956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64590E+00 rms(broyden)= 0.64589E+00 rms(prec ) = 0.75227E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8329 3.9597 2.2537 1.4096 1.4096 0.7087 0.7087 0.6865 0.6865 0.3493 0.3493 0.3902 0.1312 0.2871 0.2330 0.1831 0.2125 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.80265409 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399854.04975124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.45920872 PAW double counting = 61996.57385785 -60374.58769069 entropy T*S EENTRO = -0.01456613 eigenvalues EBANDS = -2517.04425725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.83020363 eV energy without entropy = -403.81563751 energy(sigma->0) = -403.82534826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12558 total energy-change (2. order) :-0.3737120E+01 (-0.1612242E+00) number of electron 674.0000009 magnetization 26.6339206 augmentation part 200.1351678 magnetization 18.5116380 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.467383 electrons x Angstroem Tr[quadrupol] -14399.828588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006391 eV added-field ion interaction 18.053124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70955E+00 rms(broyden)= 0.70954E+00 rms(prec ) = 0.86533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8511 4.6114 2.3426 1.4482 1.4482 0.7099 0.7099 0.6935 0.6935 0.4359 0.3492 0.3492 0.1312 0.2911 0.2911 0.2224 0.2150 0.1833 0.1935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.69894260 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399886.09287983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.73172023 PAW double counting = 61877.09126754 -60254.35653310 entropy T*S EENTRO = -0.02452014 eigenvalues EBANDS = -2475.64566211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.56732381 eV energy without entropy = -407.54280366 energy(sigma->0) = -407.55915043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11628 total energy-change (2. order) :-0.1663392E+01 (-0.5537007E-01) number of electron 674.0000009 magnetization 25.1887708 augmentation part 200.0310729 magnetization 18.5958457 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.315370 electrons x Angstroem Tr[quadrupol] -14401.321851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002910 eV added-field ion interaction 11.240518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73241E+00 rms(broyden)= 0.73241E+00 rms(prec ) = 0.90187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8063 4.6040 2.3393 1.4473 1.4473 0.7099 0.7099 0.6937 0.6937 0.4357 0.3492 0.3492 0.1312 0.2914 0.2914 0.2228 0.2148 0.1833 0.1933 0.0114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.88981806 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399911.26161703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.47247205 PAW double counting = 61800.54698697 -60177.46021376 entropy T*S EENTRO = -0.02256166 eigenvalues EBANDS = -2444.42594143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.23071580 eV energy without entropy = -409.20815414 energy(sigma->0) = -409.22319525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10785 total energy-change (2. order) :-0.5062047E+00 (-0.1239137E-01) number of electron 674.0000009 magnetization 24.0122593 augmentation part 200.0036779 magnetization 18.0749470 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.235654 electrons x Angstroem Tr[quadrupol] -14402.191076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001625 eV added-field ion interaction 8.399264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70308E+00 rms(broyden)= 0.70308E+00 rms(prec ) = 0.86434E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7870 4.6244 2.3452 1.4497 1.4497 0.7087 0.7087 0.6932 0.6932 0.4273 0.3492 0.3492 0.2130 0.2130 0.2866 0.2866 0.1312 0.2244 0.2141 0.1833 0.1897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.04984893 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399924.18550887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.05692303 PAW double counting = 61764.27271108 -60141.06928152 entropy T*S EENTRO = -0.02049373 eigenvalues EBANDS = -2428.87146045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.73692052 eV energy without entropy = -409.71642679 energy(sigma->0) = -409.73008928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10815 total energy-change (2. order) :-0.4339748E+00 (-0.6429645E-02) number of electron 674.0000009 magnetization 23.3285017 augmentation part 199.9827209 magnetization 17.9544486 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.216469 electrons x Angstroem Tr[quadrupol] -14403.448783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001371 eV added-field ion interaction 16.757496 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66311E+00 rms(broyden)= 0.66311E+00 rms(prec ) = 0.79691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7738 4.6339 2.3462 1.4506 1.4506 0.7083 0.7083 0.6944 0.6944 0.3740 0.3740 0.4294 0.3492 0.3492 0.2913 0.2913 0.1312 0.2230 0.2150 0.1833 0.1970 0.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.40833487 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399934.62839040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.63758134 PAW double counting = 61741.48344437 -60118.23294018 entropy T*S EENTRO = -0.01997061 eigenvalues EBANDS = -2426.84929571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.17089531 eV energy without entropy = -410.15092470 energy(sigma->0) = -410.16423844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10463 total energy-change (2. order) :-0.3801639E+00 (-0.1962308E-02) number of electron 674.0000009 magnetization 23.4722148 augmentation part 199.9743700 magnetization 18.4321177 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.211896 electrons x Angstroem Tr[quadrupol] -14403.986206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001314 eV added-field ion interaction 20.829072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65267E+00 rms(broyden)= 0.65267E+00 rms(prec ) = 0.77834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7874 4.6246 2.3415 1.4485 1.4485 0.8937 0.7069 0.7069 0.6897 0.6897 0.4829 0.4829 0.3492 0.3492 0.4110 0.1312 0.2834 0.2834 0.2248 0.2143 0.2005 0.1833 0.1768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.47996861 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399939.25051566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.26708716 PAW double counting = 61730.55493459 -60107.29608037 entropy T*S EENTRO = -0.01920249 eigenvalues EBANDS = -2426.31759210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.55105925 eV energy without entropy = -410.53185676 energy(sigma->0) = -410.54465842 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10762 total energy-change (2. order) : 0.4846661E-02 (-0.2934395E-03) number of electron 674.0000009 magnetization 24.5936018 augmentation part 199.9741895 magnetization 19.4847507 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.238468 electrons x Angstroem Tr[quadrupol] -14404.005513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001664 eV added-field ion interaction 25.575489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63346E+00 rms(broyden)= 0.63346E+00 rms(prec ) = 0.74715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8051 4.5830 2.3414 1.6698 1.4429 1.4429 0.7106 0.7106 0.6972 0.6972 0.6121 0.6121 0.3492 0.3492 0.4069 0.2899 0.2899 0.1312 0.2218 0.2218 0.2123 0.1832 0.1717 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.22603462 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399938.72648360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.24796809 PAW double counting = 61732.68185854 -60109.42654302 entropy T*S EENTRO = -0.02045216 eigenvalues EBANDS = -2431.55893606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.54621259 eV energy without entropy = -410.52576043 energy(sigma->0) = -410.53939520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11392 total energy-change (2. order) : 0.1386304E+00 (-0.1588697E-02) number of electron 674.0000009 magnetization 29.8857210 augmentation part 199.9888032 magnetization 24.1769045 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.277340 electrons x Angstroem Tr[quadrupol] -14403.620017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002250 eV added-field ion interaction 31.399518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65070E+00 rms(broyden)= 0.65070E+00 rms(prec ) = 0.78102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0811 6.6338 5.4572 2.4142 1.4518 1.4518 1.0275 1.0275 0.7244 0.7244 0.7006 0.7006 0.5984 0.3491 0.3491 0.3448 0.3448 0.1312 0.2846 0.2482 0.2268 0.2138 0.1834 0.1834 0.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.04947737 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399931.71376508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.41689872 PAW double counting = 61741.69111838 -60118.40413738 entropy T*S EENTRO = -0.02161808 eigenvalues EBANDS = -2444.45589717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.40758222 eV energy without entropy = -410.38596414 energy(sigma->0) = -410.40037619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17070 total energy-change (2. order) : 0.5801349E+00 (-0.3451979E-01) number of electron 674.0000009 magnetization 34.3818627 augmentation part 200.0361072 magnetization 25.9162363 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.353989 electrons x Angstroem Tr[quadrupol] -14401.506675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003666 eV added-field ion interaction 41.133638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88609E+00 rms(broyden)= 0.88608E+00 rms(prec ) = 0.11311E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1582 9.2597 5.5159 2.4361 1.4543 1.4543 1.0661 1.0661 0.7231 0.7231 0.7050 0.7050 0.5967 0.3491 0.3491 0.3432 0.3432 0.1312 0.2754 0.2572 0.2244 0.2244 0.2130 0.1831 0.1831 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.78218212 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399901.84411786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.80485772 PAW double counting = 61747.74198751 -60124.26417977 entropy T*S EENTRO = -0.02376770 eigenvalues EBANDS = -2485.05475040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.82744737 eV energy without entropy = -409.80367967 energy(sigma->0) = -409.81952480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15831 total energy-change (2. order) : 0.1356724E+01 (-0.1404356E-01) number of electron 674.0000009 magnetization 25.1690357 augmentation part 200.0285664 magnetization 15.1368790 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.456942 electrons x Angstroem Tr[quadrupol] -14400.305232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006108 eV added-field ion interaction 54.460076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96957E+00 rms(broyden)= 0.96956E+00 rms(prec ) = 0.12253E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0323 6.5346 5.5165 2.3767 1.4576 1.4576 1.0499 1.0499 0.6392 0.7240 0.7240 0.6855 0.6855 0.6462 0.3491 0.3491 0.3471 0.3471 0.1312 0.2795 0.2628 0.2441 0.2279 0.2136 0.1832 0.1832 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.10617753 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399881.99776861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.61957400 PAW double counting = 61775.32338859 -60151.76292269 entropy T*S EENTRO = -0.00916472 eigenvalues EBANDS = -2518.78034874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.47072363 eV energy without entropy = -408.46155891 energy(sigma->0) = -408.46766873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16950 total energy-change (2. order) :-0.2210850E+01 (-0.4905007E-01) number of electron 674.0000009 magnetization 18.9573687 augmentation part 200.0222211 magnetization 12.6515789 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.107954 electrons x Angstroem Tr[quadrupol] -14402.512364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000341 eV added-field ion interaction 7.068664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96017E+00 rms(broyden)= 0.96016E+00 rms(prec ) = 0.12080E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0295 7.5134 2.8946 2.8946 2.3753 1.4833 1.4833 1.0668 1.0668 0.7233 0.7233 0.6654 0.6654 0.6400 0.3491 0.3491 0.3630 0.3630 0.1312 0.3204 0.2943 0.2463 0.2277 0.2136 0.2029 0.1831 0.1831 0.1742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.72053269 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399931.30269607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.96513673 PAW double counting = 61684.05265763 -60060.59645048 entropy T*S EENTRO = -0.01740760 eigenvalues EBANDS = -2421.53368759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.68157368 eV energy without entropy = -410.66416608 energy(sigma->0) = -410.67577115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16724 total energy-change (2. order) :-0.7804870E+00 (-0.2631469E-01) number of electron 674.0000009 magnetization 5.5425083 augmentation part 199.9649766 magnetization 1.6926702 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.068150 electrons x Angstroem Tr[quadrupol] -14405.323264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000136 eV added-field ion interaction -3.039017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81599E+00 rms(broyden)= 0.81597E+00 rms(prec ) = 0.96669E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1564 9.8821 3.8172 3.8172 2.3335 1.5215 1.5215 1.0780 1.0780 0.7231 0.7231 0.6688 0.6688 0.5071 0.5071 0.3491 0.3491 0.3987 0.3413 0.1312 0.2944 0.2540 0.2518 0.2269 0.2137 0.1832 0.1832 0.1743 0.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.61305728 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399972.18275981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.87028561 PAW double counting = 61612.89570805 -59989.31382111 entropy T*S EENTRO = -0.01070586 eigenvalues EBANDS = -2370.36416589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46206071 eV energy without entropy = -411.45135485 energy(sigma->0) = -411.45849209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17596 total energy-change (2. order) :-0.2418610E+01 (-0.6410122E-01) number of electron 674.0000009 magnetization 1.0280902 augmentation part 199.8811123 magnetization 0.1837379 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.319842 electrons x Angstroem Tr[quadrupol] -14411.302935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002993 eV added-field ion interaction -10.445628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48256E+00 rms(broyden)= 0.48252E+00 rms(prec ) = 0.49395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1897 12.3102 3.5581 3.5581 2.2587 1.5566 1.5566 0.9781 0.9781 0.7229 0.7229 0.6923 0.6923 0.6241 0.3491 0.3491 0.4146 0.4146 0.3426 0.3426 0.1312 0.2792 0.2609 0.2450 0.2275 0.2137 0.1741 0.1834 0.1834 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.20358914 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -400051.63762105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31487841 PAW double counting = 61504.24219357 -59880.37248991 entropy T*S EENTRO = 0.00542962 eigenvalues EBANDS = -2283.66699168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.88067089 eV energy without entropy = -413.88610051 energy(sigma->0) = -413.88248076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15630 total energy-change (2. order) :-0.1527813E+01 (-0.1229497E-01) number of electron 674.0000009 magnetization 2.7510855 augmentation part 199.8808496 magnetization 2.8326337 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.444517 electrons x Angstroem Tr[quadrupol] -14413.527594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005781 eV added-field ion interaction -11.864822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50169E+00 rms(broyden)= 0.50168E+00 rms(prec ) = 0.53825E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1595 12.3900 3.3796 3.3796 2.2168 1.5942 1.5942 0.8832 0.8832 0.7219 0.7219 0.6987 0.6987 0.6824 0.5035 0.5035 0.3491 0.3491 0.4194 0.3887 0.3469 0.1312 0.2919 0.2502 0.2502 0.2271 0.2137 0.1832 0.1832 0.1737 0.1767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.78160692 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -400079.14467293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.86121013 PAW double counting = 61489.59209422 -59865.90340537 entropy T*S EENTRO = 0.00901720 eigenvalues EBANDS = -2254.63467482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.40848363 eV energy without entropy = -415.41750084 energy(sigma->0) = -415.41148937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12830 total energy-change (2. order) :-0.1212471E+00 (-0.2612503E-02) number of electron 674.0000009 magnetization 5.4057888 augmentation part 199.8826973 magnetization 5.2311184 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.430602 electrons x Angstroem Tr[quadrupol] -14412.543472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005424 eV added-field ion interaction -26.910461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41169E+00 rms(broyden)= 0.41169E+00 rms(prec ) = 0.44671E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1877 13.0755 3.4410 3.4410 2.1407 1.6817 1.6817 0.9819 0.9819 0.9154 0.9154 0.7245 0.7245 0.5809 0.5809 0.6309 0.5668 0.3491 0.3491 0.3642 0.3507 0.1312 0.2960 0.2765 0.2481 0.2137 0.2272 0.2331 0.1832 0.1832 0.1737 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.73632448 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -400072.51643840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.70500377 PAW double counting = 61521.80944487 -59898.36240267 entropy T*S EENTRO = 0.00734240 eigenvalues EBANDS = -2245.93934619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52973071 eV energy without entropy = -415.53707312 energy(sigma->0) = -415.53217818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15638 total energy-change (2. order) :-0.7170843E+00 (-0.1329843E-01) number of electron 674.0000009 magnetization 4.9928851 augmentation part 199.9032694 magnetization 4.3309173 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.435965 electrons x Angstroem Tr[quadrupol] -14411.671455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005560 eV added-field ion interaction -35.050166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37436E+00 rms(broyden)= 0.37435E+00 rms(prec ) = 0.41799E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2217 14.5816 3.5195 3.5195 1.9926 1.7670 1.7670 1.0901 1.0901 0.9962 0.9962 0.7240 0.7240 0.5831 0.5831 0.5584 0.5584 0.3491 0.3491 0.3946 0.3453 0.3453 0.1312 0.2887 0.2488 0.2488 0.2272 0.2137 0.1832 0.1832 0.1882 0.1746 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.59648324 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -400059.28758705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92532985 PAW double counting = 61589.54227154 -59966.67879507 entropy T*S EENTRO = 0.00657422 eigenvalues EBANDS = -2250.38143273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24681498 eV energy without entropy = -416.25338921 energy(sigma->0) = -416.24900639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15177 total energy-change (2. order) :-0.1808453E+00 (-0.7911088E-02) number of electron 674.0000009 magnetization 2.7245864 augmentation part 199.9376368 magnetization 2.0938959 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.541896 electrons x Angstroem Tr[quadrupol] -14412.608222 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008591 eV added-field ion interaction -27.398535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26524E+00 rms(broyden)= 0.26524E+00 rms(prec ) = 0.29809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2732 17.1320 3.3201 3.3201 1.9350 1.9350 1.5964 1.1402 1.1402 1.0865 1.0865 0.7235 0.7235 0.6382 0.5921 0.5921 0.5368 0.5368 0.3491 0.3491 0.3665 0.3665 0.1312 0.3105 0.2880 0.2468 0.2468 0.2272 0.2137 0.1832 0.1832 0.1769 0.1734 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.24508353 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -400052.20688309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57483394 PAW double counting = 61632.58814170 -60010.27029292 entropy T*S EENTRO = 0.00429607 eigenvalues EBANDS = -2264.39318047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42766024 eV energy without entropy = -416.43195631 energy(sigma->0) = -416.42909226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13156 total energy-change (2. order) :-0.2757812E+00 (-0.2923066E-02) number of electron 674.0000009 magnetization 1.1699759 augmentation part 199.9896397 magnetization 0.9974002 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.547199 electrons x Angstroem Tr[quadrupol] -14413.346692 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008760 eV added-field ion interaction -19.503447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25736E+00 rms(broyden)= 0.25736E+00 rms(prec ) = 0.32347E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3485 20.1137 3.0498 3.0498 2.2426 2.2426 1.3949 1.3949 1.3192 1.0247 1.0247 0.7234 0.7234 0.7144 0.7144 0.6485 0.5236 0.5236 0.4904 0.3491 0.3491 0.3510 0.3510 0.1312 0.2938 0.2886 0.2453 0.2453 0.2271 0.2137 0.1832 0.1832 0.1772 0.1737 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.14000255 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -400044.78216768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17465844 PAW double counting = 61637.74196615 -60015.72311292 entropy T*S EENTRO = 0.00554541 eigenvalues EBANDS = -2279.29067445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70344148 eV energy without entropy = -416.70898689 energy(sigma->0) = -416.70528995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12707 total energy-change (2. order) :-0.1269303E-02 (-0.2244916E-02) number of electron 674.0000009 magnetization 1.1004071 augmentation part 200.0520211 magnetization 1.2368253 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.519678 electrons x Angstroem Tr[quadrupol] -14413.335830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007901 eV added-field ion interaction -15.421494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28559E+00 rms(broyden)= 0.28559E+00 rms(prec ) = 0.38327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 21.0081 3.0063 3.0063 2.3725 2.3725 1.4492 1.4492 1.3832 1.0266 1.0266 0.7240 0.7240 0.7600 0.7600 0.5404 0.5404 0.5757 0.5757 0.3491 0.3491 0.3595 0.3595 0.1312 0.3226 0.2883 0.2622 0.2137 0.2272 0.2477 0.2393 0.1832 0.1832 0.1771 0.1737 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.22281470 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -400028.41366746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03634191 PAW double counting = 61649.62464529 -60027.91728043 entropy T*S EENTRO = 0.00392102 eigenvalues EBANDS = -2299.29182682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70471078 eV energy without entropy = -416.70863181 energy(sigma->0) = -416.70601779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11357 total energy-change (2. order) : 0.1079201E+00 (-0.8672343E-03) number of electron 674.0000009 magnetization 1.4392342 augmentation part 200.0676362 magnetization 1.5647741 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.494509 electrons x Angstroem Tr[quadrupol] -14412.758581 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007154 eV added-field ion interaction -13.199163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23974E+00 rms(broyden)= 0.23974E+00 rms(prec ) = 0.31918E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3417 21.0671 3.0257 3.0257 2.4298 2.4298 1.4803 1.4803 1.4240 1.0087 1.0087 0.7245 0.7245 0.8110 0.8110 0.5647 0.5647 0.5590 0.5590 0.3491 0.3491 0.4399 0.3532 0.3532 0.1312 0.2918 0.2801 0.2483 0.2483 0.2137 0.2270 0.2352 0.1832 0.1832 0.1771 0.1736 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.44589263 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -400011.44807962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03590527 PAW double counting = 61656.81264073 -60035.16989005 entropy T*S EENTRO = 0.00345473 eigenvalues EBANDS = -2318.30705540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59679071 eV energy without entropy = -416.60024543 energy(sigma->0) = -416.59794228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11028 total energy-change (2. order) :-0.1250038E+00 (-0.6353448E-03) number of electron 674.0000009 magnetization 1.9233655 augmentation part 200.0771224 magnetization 1.9550016 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.469394 electrons x Angstroem Tr[quadrupol] -14412.045582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006446 eV added-field ion interaction -12.528829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18911E+00 rms(broyden)= 0.18911E+00 rms(prec ) = 0.24342E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3272 21.0335 3.0395 3.0395 2.4827 2.4827 1.5242 1.5242 1.4700 0.9940 0.9940 0.9319 0.9319 0.7241 0.7241 0.5644 0.5644 0.5616 0.5616 0.5440 0.3491 0.3491 0.3622 0.3622 0.1312 0.3036 0.2832 0.2832 0.2469 0.2421 0.2271 0.2137 0.1832 0.1832 0.1792 0.1737 0.1761 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.11693531 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399994.98400925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83106440 PAW double counting = 61664.19079325 -60042.56832116 entropy T*S EENTRO = 0.00295029 eigenvalues EBANDS = -2335.34154834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72179451 eV energy without entropy = -416.72474479 energy(sigma->0) = -416.72277794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11559 total energy-change (2. order) :-0.1683764E+00 (-0.8166390E-03) number of electron 674.0000009 magnetization 2.2033259 augmentation part 200.0908267 magnetization 2.1022062 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.427871 electrons x Angstroem Tr[quadrupol] -14410.552007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005356 eV added-field ion interaction -22.909955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13781E+00 rms(broyden)= 0.13781E+00 rms(prec ) = 0.16447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3082 21.1113 3.0239 3.0239 2.5104 2.5104 1.5335 1.5335 1.5135 1.0065 1.0065 0.9893 0.9893 0.7238 0.7238 0.5615 0.5615 0.5494 0.5494 0.4596 0.4596 0.3491 0.3491 0.3679 0.3249 0.3249 0.1312 0.2908 0.2540 0.2467 0.2392 0.2272 0.2137 0.1832 0.1832 0.1773 0.1739 0.1659 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.73689884 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399971.37001624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57141487 PAW double counting = 61673.24264519 -60051.63050082 entropy T*S EENTRO = 0.00218839 eigenvalues EBANDS = -2348.47314217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89017092 eV energy without entropy = -416.89235931 energy(sigma->0) = -416.89090038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10858 total energy-change (2. order) :-0.1587101E+00 (-0.4487984E-03) number of electron 674.0000009 magnetization 1.7962451 augmentation part 200.1044080 magnetization 1.6103164 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.381252 electrons x Angstroem Tr[quadrupol] -14410.005602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004252 eV added-field ion interaction -14.726218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11709E+00 rms(broyden)= 0.11709E+00 rms(prec ) = 0.13385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3196 21.5702 2.9578 2.9578 2.6152 2.6152 1.7965 1.4640 1.4640 1.1087 1.1087 1.0125 1.0125 0.7236 0.7236 0.6788 0.6788 0.5582 0.5582 0.5761 0.5761 0.3491 0.3491 0.3711 0.3711 0.3326 0.1312 0.2929 0.2807 0.2542 0.2490 0.2137 0.2271 0.2373 0.1832 0.1832 0.1771 0.1737 0.1669 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.92173973 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399951.70399720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34632074 PAW double counting = 61678.50795764 -60056.89726627 entropy T*S EENTRO = 0.00201249 eigenvalues EBANDS = -2376.25598915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04888101 eV energy without entropy = -417.05089350 energy(sigma->0) = -417.04955184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11304 total energy-change (2. order) :-0.1491693E+00 (-0.6186859E-03) number of electron 674.0000009 magnetization 1.3000822 augmentation part 200.1270110 magnetization 1.1546660 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.308082 electrons x Angstroem Tr[quadrupol] -14409.115951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002777 eV added-field ion interaction -10.061578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10436E+00 rms(broyden)= 0.10436E+00 rms(prec ) = 0.12768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3319 21.9137 2.9348 2.9348 2.8431 2.8431 2.1018 1.5238 1.5238 1.1532 1.1532 1.0236 1.0236 0.7239 0.7239 0.7365 0.7365 0.5680 0.5680 0.5573 0.5573 0.4700 0.3491 0.3491 0.3626 0.3626 0.1312 0.3115 0.2890 0.2890 0.2473 0.2473 0.2137 0.2271 0.2353 0.1832 0.1832 0.1771 0.1737 0.1668 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.58785490 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399927.56032436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11619748 PAW double counting = 61675.75029158 -60054.10830196 entropy T*S EENTRO = 0.00193779 eigenvalues EBANDS = -2405.01604681 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19805035 eV energy without entropy = -417.19998815 energy(sigma->0) = -417.19869628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11924 total energy-change (2. order) :-0.6505613E-01 (-0.8470575E-03) number of electron 674.0000009 magnetization 1.3920146 augmentation part 200.1555138 magnetization 1.2901481 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.222509 electrons x Angstroem Tr[quadrupol] -14407.794259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001448 eV added-field ion interaction -6.602966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79236E-01 rms(broyden)= 0.79234E-01 rms(prec ) = 0.97894E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3359 21.8137 2.9312 2.9312 3.0989 3.0989 2.3465 1.5896 1.5896 1.0628 1.0628 1.1472 1.1472 0.7240 0.7240 0.7807 0.7807 0.6119 0.5979 0.5979 0.5661 0.5661 0.3491 0.3491 0.3762 0.3762 0.3334 0.1312 0.3029 0.2849 0.2832 0.2465 0.2465 0.2137 0.2271 0.2350 0.1832 0.1832 0.1771 0.1737 0.1667 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.04779545 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399895.11032579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94501795 PAW double counting = 61673.94236084 -60052.27851598 entropy T*S EENTRO = 0.00173136 eigenvalues EBANDS = -2440.84151133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26310648 eV energy without entropy = -417.26483784 energy(sigma->0) = -417.26368360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12052 total energy-change (2. order) :-0.9422730E-01 (-0.8433773E-03) number of electron 674.0000009 magnetization 1.4737235 augmentation part 200.1756227 magnetization 1.3070687 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.136270 electrons x Angstroem Tr[quadrupol] -14406.041970 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000543 eV added-field ion interaction -4.856976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51103E-01 rms(broyden)= 0.51099E-01 rms(prec ) = 0.52620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3367 21.7654 3.2794 3.2794 2.9333 2.9333 2.7162 1.5685 1.5685 1.1734 1.1734 1.0732 1.0732 0.7239 0.7239 0.8525 0.8525 0.7423 0.5598 0.5598 0.5878 0.5878 0.4514 0.3491 0.3491 0.3650 0.3650 0.1312 0.3280 0.2967 0.2869 0.2742 0.2461 0.2461 0.2137 0.2271 0.2350 0.1832 0.1832 0.1771 0.1737 0.1667 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.79469069 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399857.82096217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75337665 PAW double counting = 61684.95990692 -60063.33742167 entropy T*S EENTRO = 0.00137178 eigenvalues EBANDS = -2479.73863698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35733378 eV energy without entropy = -417.35870557 energy(sigma->0) = -417.35779104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12396 total energy-change (2. order) :-0.2561563E-01 (-0.1116641E-02) number of electron 674.0000009 magnetization 0.8594545 augmentation part 200.1955805 magnetization 0.6330467 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.032010 electrons x Angstroem Tr[quadrupol] -14404.048893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -0.949888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71319E-01 rms(broyden)= 0.71316E-01 rms(prec ) = 0.87260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3751 22.1098 5.3651 2.9518 2.9518 2.6830 2.6830 2.2119 1.3366 1.3366 1.2914 1.0197 1.0197 0.7239 0.7239 0.8873 0.8180 0.8180 0.5619 0.5619 0.5832 0.5832 0.5867 0.3491 0.3491 0.4120 0.3574 0.3574 0.1312 0.3089 0.2923 0.2865 0.2638 0.2137 0.2454 0.2454 0.2271 0.2346 0.1832 0.1832 0.1771 0.1737 0.1667 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.70229173 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399814.54984961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.63308022 PAW double counting = 61703.67670914 -60082.15596223 entropy T*S EENTRO = 0.00106283 eigenvalues EBANDS = -2526.72062250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38294942 eV energy without entropy = -417.38401225 energy(sigma->0) = -417.38330369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11458 total energy-change (2. order) :-0.3034622E-01 (-0.5768141E-03) number of electron 674.0000009 magnetization 0.4366934 augmentation part 200.2093791 magnetization 0.3145332 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.037480 electrons x Angstroem Tr[quadrupol] -14402.852148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction 2.677777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52064E-01 rms(broyden)= 0.52061E-01 rms(prec ) = 0.61035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4012 22.4641 6.7239 2.9602 2.9602 2.6582 2.6582 2.2012 1.4142 1.4142 1.4092 1.0144 1.0144 0.7239 0.7239 0.8589 0.8294 0.8294 0.6302 0.6302 0.5652 0.5652 0.5688 0.5688 0.3491 0.3491 0.3694 0.3694 0.3439 0.1312 0.3055 0.2895 0.2895 0.2569 0.2137 0.2455 0.2455 0.2271 0.2345 0.1832 0.1832 0.1771 0.1737 0.1667 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.32994555 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399787.88826711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54399271 PAW double counting = 61713.64422837 -60092.21900573 entropy T*S EENTRO = 0.00059623 eigenvalues EBANDS = -2556.85512666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41329563 eV energy without entropy = -417.41389186 energy(sigma->0) = -417.41349438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11049 total energy-change (2. order) :-0.1157532E+00 (-0.3256173E-03) number of electron 674.0000009 magnetization -0.1333937 augmentation part 200.2123452 magnetization -0.1714647 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.058196 electrons x Angstroem Tr[quadrupol] -14402.382028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction 2.768762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42070E-01 rms(broyden)= 0.42069E-01 rms(prec ) = 0.48241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3917 22.8270 4.9796 2.8617 2.8617 2.5780 2.5780 1.5639 1.5639 1.1579 0.9949 0.9949 0.8488 0.8488 0.5426 0.5426 0.6260 0.5924 0.5924 0.5408 0.5408 0.3900 0.3688 0.3688 0.1362 0.3376 0.3197 0.3016 0.2886 0.2744 0.2550 0.2219 0.2474 0.2428 0.2345 0.1641 0.1641 0.1679 0.1780 0.1844 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.42087221 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399778.00545968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41365800 PAW double counting = 61714.91398526 -60093.51985145 entropy T*S EENTRO = 0.00045717 eigenvalues EBANDS = -2566.78305134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52904883 eV energy without entropy = -417.52950600 energy(sigma->0) = -417.52920122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12466 total energy-change (2. order) :-0.7809800E-01 (-0.9167387E-03) number of electron 674.0000009 magnetization 0.1476985 augmentation part 200.1960797 magnetization 0.2544426 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.016572 electrons x Angstroem Tr[quadrupol] -14403.188624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.689550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29437E-01 rms(broyden)= 0.29433E-01 rms(prec ) = 0.30131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3894 22.2822 6.0186 2.8751 2.8751 2.8384 2.2630 1.6526 1.6526 1.1902 1.0004 1.0004 0.9405 0.9405 0.5320 0.5320 0.6490 0.6490 0.5694 0.5694 0.4563 0.4563 0.3922 0.3922 0.3839 0.3184 0.3064 0.1552 0.1622 0.1622 0.1674 0.1788 0.1850 0.1850 0.2924 0.2732 0.2732 0.2220 0.2345 0.2490 0.2440 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.96265139 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399797.80507247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39308721 PAW double counting = 61704.10519337 -60082.67948689 entropy T*S EENTRO = 0.00100070 eigenvalues EBANDS = -2543.61486115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60714682 eV energy without entropy = -417.60814752 energy(sigma->0) = -417.60748039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10936 total energy-change (2. order) :-0.3962038E-01 (-0.1970746E-03) number of electron 674.0000009 magnetization 0.1910285 augmentation part 200.1882184 magnetization 0.2261008 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.004451 electrons x Angstroem Tr[quadrupol] -14402.843523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.171907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19376E-01 rms(broyden)= 0.19376E-01 rms(prec ) = 0.20141E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 22.0264 7.3374 2.8811 2.8811 2.8532 2.0606 1.6579 1.6579 1.4532 0.9879 0.9879 0.9743 0.9743 0.9068 0.5207 0.5207 0.6321 0.5886 0.5886 0.5083 0.5083 0.3886 0.3886 0.3895 0.3635 0.1603 0.1603 0.1629 0.1673 0.1789 0.1850 0.1850 0.3076 0.3076 0.2927 0.2854 0.2220 0.2665 0.2530 0.2345 0.2425 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48030233 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399792.60493109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36476397 PAW double counting = 61707.36217233 -60085.90880349 entropy T*S EENTRO = 0.00076700 eigenvalues EBANDS = -2549.37137926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64676720 eV energy without entropy = -417.64753420 energy(sigma->0) = -417.64702287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11020 total energy-change (2. order) :-0.4281797E-01 (-0.1458236E-03) number of electron 674.0000009 magnetization -0.1019461 augmentation part 200.1838215 magnetization -0.0919220 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.000720 electrons x Angstroem Tr[quadrupol] -14402.634274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.027830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16193E-01 rms(broyden)= 0.16193E-01 rms(prec ) = 0.17240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4204 22.2634 8.3224 2.8719 2.8719 2.7932 2.1348 2.1348 1.5152 1.5152 0.9959 0.9959 1.0027 1.0027 0.8190 0.5497 0.5497 0.6186 0.6186 0.6357 0.5583 0.5583 0.4071 0.4071 0.3756 0.3756 0.1431 0.3304 0.3304 0.1642 0.1642 0.1675 0.1787 0.1846 0.1846 0.3075 0.2913 0.2806 0.2220 0.2653 0.2343 0.2488 0.2446 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.68003970 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399789.24363801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32789608 PAW double counting = 61708.58427269 -60087.10960652 entropy T*S EENTRO = 0.00067634 eigenvalues EBANDS = -2552.95956647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68958518 eV energy without entropy = -417.69026152 energy(sigma->0) = -417.68981062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11215 total energy-change (2. order) :-0.4385863E-01 (-0.1313888E-03) number of electron 674.0000009 magnetization -0.2069515 augmentation part 200.1867716 magnetization -0.1476561 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.008261 electrons x Angstroem Tr[quadrupol] -14402.513210 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.319102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14917E-01 rms(broyden)= 0.14916E-01 rms(prec ) = 0.16759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 22.3313 9.1016 2.8652 2.8652 2.7876 2.1470 2.1470 1.5595 1.5595 1.0083 1.0083 1.0286 1.0286 0.8085 0.8085 0.5468 0.5468 0.6287 0.6287 0.5766 0.5766 0.5202 0.3684 0.3684 0.3951 0.3769 0.3229 0.3229 0.1606 0.1606 0.1637 0.1671 0.1786 0.1848 0.1848 0.3008 0.2809 0.2906 0.2220 0.2613 0.2344 0.2484 0.2417 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.33310623 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399786.04692642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27285804 PAW double counting = 61704.39194402 -60082.90207350 entropy T*S EENTRO = 0.00085681 eigenvalues EBANDS = -2555.81354998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73344381 eV energy without entropy = -417.73430061 energy(sigma->0) = -417.73372941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10843 total energy-change (2. order) :-0.3145478E-01 (-0.5490220E-04) number of electron 674.0000009 magnetization -0.2863293 augmentation part 200.1895863 magnetization -0.2126560 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.015340 electrons x Angstroem Tr[quadrupol] -14402.450662 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.592509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17364E-01 rms(broyden)= 0.17364E-01 rms(prec ) = 0.20598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3528 19.1919 7.2907 2.6379 2.6379 2.3931 2.3931 2.0083 1.1536 1.1536 0.9611 0.9611 0.8817 0.8817 0.8439 0.7460 0.6212 0.6212 0.5382 0.5382 0.0766 0.4924 0.4213 0.4213 0.3760 0.3760 0.1645 0.1666 0.1758 0.1758 0.1846 0.2036 0.3107 0.3015 0.2918 0.2895 0.2649 0.2461 0.2431 0.2413 0.2331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.05969390 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399784.72704151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23548168 PAW double counting = 61702.50242019 -60081.01255916 entropy T*S EENTRO = 0.00089422 eigenvalues EBANDS = -2556.85412891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76489858 eV energy without entropy = -417.76579280 energy(sigma->0) = -417.76519666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10652 total energy-change (2. order) :-0.2384776E-01 (-0.2955556E-04) number of electron 674.0000009 magnetization -0.1410177 augmentation part 200.1896348 magnetization -0.0571520 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.021928 electrons x Angstroem Tr[quadrupol] -14402.495506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction -0.846998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17600E-01 rms(broyden)= 0.17600E-01 rms(prec ) = 0.18068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 18.9304 8.1403 2.6827 2.6827 2.4222 2.4222 2.0903 1.3053 1.3053 0.9660 0.9660 0.9444 0.8722 0.8722 0.6607 0.6607 0.5504 0.5504 0.5669 0.4910 0.4910 0.4962 0.0728 0.3870 0.3772 0.1645 0.1666 0.1767 0.1767 0.1849 0.2027 0.3287 0.3107 0.2911 0.2881 0.2881 0.2617 0.2339 0.2438 0.2438 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.80519767 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399786.12577613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21357272 PAW double counting = 61701.01250366 -60079.52150124 entropy T*S EENTRO = 0.00101309 eigenvalues EBANDS = -2555.20409712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78874634 eV energy without entropy = -417.78975943 energy(sigma->0) = -417.78908404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11562 total energy-change (2. order) :-0.3856768E-01 (-0.5281103E-04) number of electron 674.0000009 magnetization -0.0692767 augmentation part 200.1868730 magnetization -0.0206825 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.030755 electrons x Angstroem Tr[quadrupol] -14402.446740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -1.187928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12675E-01 rms(broyden)= 0.12675E-01 rms(prec ) = 0.16660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3615 19.1384 8.3917 2.6709 2.6709 2.4772 2.4772 2.1593 1.4872 1.4872 0.9761 0.9761 0.8907 0.8907 0.8873 0.7002 0.7002 0.5723 0.5723 0.5696 0.5353 0.5353 0.0718 0.4187 0.4187 0.3746 0.3667 0.1645 0.1666 0.1768 0.1768 0.1850 0.2019 0.3168 0.3041 0.2896 0.2896 0.2335 0.2438 0.2447 0.2447 0.2648 0.2648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.46425410 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399786.15393317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17981948 PAW double counting = 61702.53558776 -60081.04786722 entropy T*S EENTRO = 0.00084212 eigenvalues EBANDS = -2554.83635811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82731402 eV energy without entropy = -417.82815613 energy(sigma->0) = -417.82759472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10859 total energy-change (2. order) :-0.2517916E-01 (-0.2121842E-04) number of electron 674.0000009 magnetization -0.0524412 augmentation part 200.1854961 magnetization -0.0229908 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.039414 electrons x Angstroem Tr[quadrupol] -14402.486582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction -1.640013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91019E-02 rms(broyden)= 0.91017E-02 rms(prec ) = 0.13022E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3740 19.2285 8.8667 2.7002 2.7002 2.5751 2.5751 2.2540 1.7829 1.5067 0.9712 0.9712 0.9587 0.9587 0.8731 0.6814 0.6814 0.6525 0.6525 0.6274 0.5504 0.5504 0.0687 0.4155 0.4155 0.3885 0.3706 0.3563 0.1644 0.1666 0.1770 0.1770 0.2002 0.1852 0.3125 0.3040 0.2893 0.2893 0.2665 0.2339 0.2456 0.2456 0.2440 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.01215080 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399787.72420851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16032871 PAW double counting = 61702.70663790 -60081.22093324 entropy T*S EENTRO = 0.00084822 eigenvalues EBANDS = -2552.81765807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85249318 eV energy without entropy = -417.85334140 energy(sigma->0) = -417.85277592 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9875 total energy-change (2. order) :-0.1529456E-01 (-0.1356186E-04) number of electron 674.0000009 magnetization -0.0154755 augmentation part 200.1852633 magnetization 0.0057707 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.046625 electrons x Angstroem Tr[quadrupol] -14402.548281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000064 eV added-field ion interaction -2.079170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49818E-02 rms(broyden)= 0.49813E-02 rms(prec ) = 0.61952E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3737 19.1502 9.4254 2.6769 2.6769 2.6737 2.6737 2.3213 1.8976 1.4267 0.9667 0.9667 1.0137 1.0137 0.8772 0.6949 0.6949 0.6664 0.6664 0.6568 0.5541 0.5541 0.0644 0.4542 0.4542 0.4087 0.3777 0.3777 0.1644 0.1666 0.1770 0.1770 0.2000 0.1853 0.3214 0.3127 0.3019 0.2886 0.2886 0.2629 0.2341 0.2426 0.2426 0.2459 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.57297589 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399789.39451646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14856199 PAW double counting = 61701.72253662 -60080.23380905 entropy T*S EENTRO = 0.00085744 eigenvalues EBANDS = -2550.71473518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86778774 eV energy without entropy = -417.86864518 energy(sigma->0) = -417.86807355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9032 total energy-change (2. order) :-0.4632356E-02 (-0.7275377E-05) number of electron 674.0000009 magnetization 0.0288832 augmentation part 200.1850867 magnetization 0.0395339 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.050552 electrons x Angstroem Tr[quadrupol] -14402.573589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction -2.555926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30096E-02 rms(broyden)= 0.30092E-02 rms(prec ) = 0.33241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2244 11.4650 10.2757 2.5966 2.5966 2.0966 2.0966 1.9398 1.7547 1.0364 1.0364 0.8991 0.8991 0.8008 0.8008 0.5994 0.5994 0.6534 0.6534 0.6011 0.0553 0.4338 0.4338 0.3877 0.3877 0.3369 0.1644 0.1665 0.1847 0.1746 0.1794 0.3162 0.2985 0.2917 0.2848 0.2632 0.2343 0.2441 0.2441 0.2475 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.09620858 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399790.40691628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14559718 PAW double counting = 61701.33054977 -60079.83945543 entropy T*S EENTRO = 0.00087044 eigenvalues EBANDS = -2549.22961536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87242009 eV energy without entropy = -417.87329053 energy(sigma->0) = -417.87271024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8342 total energy-change (2. order) :-0.1505646E-02 (-0.4962081E-05) number of electron 674.0000009 magnetization 0.0237778 augmentation part 200.1853102 magnetization 0.0225109 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.054238 electrons x Angstroem Tr[quadrupol] -14402.610776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction -2.904101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26075E-02 rms(broyden)= 0.26072E-02 rms(prec ) = 0.28090E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2394 11.3822 11.3822 2.6990 2.6990 2.0594 2.0594 1.9625 1.7035 1.2321 0.9428 0.9428 0.9933 0.8003 0.8003 0.6053 0.6053 0.6551 0.6551 0.5718 0.5718 0.0484 0.4551 0.3905 0.3905 0.3685 0.3363 0.1644 0.1667 0.1740 0.1847 0.1803 0.3096 0.2942 0.2854 0.2707 0.2591 0.2449 0.2449 0.2464 0.2427 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.74802313 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399791.43340552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14552922 PAW double counting = 61701.17701622 -60079.68393204 entropy T*S EENTRO = 0.00088441 eigenvalues EBANDS = -2547.85838217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87392574 eV energy without entropy = -417.87481015 energy(sigma->0) = -417.87422054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7327 total energy-change (2. order) :-0.1610091E-02 (-0.2420042E-05) number of electron 674.0000009 magnetization 0.0102578 augmentation part 200.1853519 magnetization 0.0087465 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.056039 electrons x Angstroem Tr[quadrupol] -14402.606160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction -3.334926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18340E-02 rms(broyden)= 0.18337E-02 rms(prec ) = 0.20325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2502 11.5453 11.5453 2.7561 2.7561 2.1490 2.1490 2.0806 1.6897 1.6897 0.8873 0.8873 0.9139 0.9139 0.7893 0.7893 0.6033 0.6033 0.6623 0.6276 0.6276 0.0529 0.4858 0.3932 0.3932 0.3777 0.3595 0.1643 0.1666 0.1837 0.1735 0.1780 0.3215 0.3065 0.2900 0.2841 0.2634 0.2431 0.2431 0.2460 0.2451 0.2358 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.31719184 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399791.74110773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14413288 PAW double counting = 61700.95935195 -60079.46502132 entropy T*S EENTRO = 0.00088472 eigenvalues EBANDS = -2547.12130919 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87553583 eV energy without entropy = -417.87642055 energy(sigma->0) = -417.87583074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7025 total energy-change (2. order) :-0.9672998E-03 (-0.1615569E-05) number of electron 674.0000009 magnetization -0.0000858 augmentation part 200.1853716 magnetization -0.0006549 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.057755 electrons x Angstroem Tr[quadrupol] -14402.632223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000098 eV added-field ion interaction -3.437073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11593E-02 rms(broyden)= 0.11589E-02 rms(prec ) = 0.13531E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2653 12.3620 11.3308 3.0717 2.1041 2.1041 2.6811 2.1456 1.8301 1.8301 0.8834 0.8834 0.9925 0.9925 0.7871 0.7871 0.6317 0.6317 0.6372 0.6372 0.6280 0.6280 0.0561 0.4857 0.3981 0.3981 0.3806 0.3536 0.1643 0.1666 0.1733 0.1822 0.1776 0.3193 0.3053 0.2120 0.2904 0.2829 0.2646 0.2344 0.2428 0.2428 0.2496 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.21503914 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399792.34032734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14470319 PAW double counting = 61700.97220092 -60079.47670602 entropy T*S EENTRO = 0.00087852 eigenvalues EBANDS = -2546.42263255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87650313 eV energy without entropy = -417.87738165 energy(sigma->0) = -417.87679597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6623 total energy-change (2. order) :-0.7985985E-03 (-0.8835928E-06) number of electron 674.0000009 magnetization -0.0042841 augmentation part 200.1852428 magnetization -0.0033655 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.059261 electrons x Angstroem Tr[quadrupol] -14402.665729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction -3.173059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11240E-02 rms(broyden)= 0.11236E-02 rms(prec ) = 0.13945E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2684 12.7739 11.1882 3.5736 2.0886 2.0886 2.4329 2.2523 1.8855 1.8855 1.1222 0.8617 0.8617 0.9737 0.8889 0.8889 0.6316 0.6316 0.6920 0.6920 0.6266 0.6266 0.0532 0.4858 0.3988 0.3988 0.3799 0.3537 0.1643 0.1665 0.1728 0.1825 0.1771 0.3248 0.3165 0.3039 0.2111 0.2890 0.2809 0.2646 0.2343 0.2497 0.2497 0.2430 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.47904810 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399792.75239501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14494080 PAW double counting = 61701.08042172 -60079.58563039 entropy T*S EENTRO = 0.00087529 eigenvalues EBANDS = -2546.27490326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87730173 eV energy without entropy = -417.87817702 energy(sigma->0) = -417.87759349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6042 total energy-change (2. order) :-0.5449891E-03 (-0.5735996E-06) number of electron 674.0000009 magnetization -0.0032070 augmentation part 200.1850860 magnetization -0.0017685 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.060681 electrons x Angstroem Tr[quadrupol] -14402.682864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000108 eV added-field ion interaction -3.249085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84359E-03 rms(broyden)= 0.84306E-03 rms(prec ) = 0.10519E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2324 10.2853 10.2853 3.9079 2.2086 2.2086 1.5380 1.5380 1.8569 1.8569 1.1396 0.9937 0.9937 0.7699 0.7699 0.6510 0.6510 0.5158 0.5158 0.6511 0.6382 0.0503 0.5034 0.4463 0.3797 0.3546 0.1775 0.1731 0.1642 0.1663 0.2022 0.3119 0.3119 0.2940 0.2815 0.2779 0.2613 0.2336 0.2422 0.2422 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.40301682 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399793.19778732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14560486 PAW double counting = 61701.04935737 -60079.55445030 entropy T*S EENTRO = 0.00088397 eigenvalues EBANDS = -2545.75481314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87784672 eV energy without entropy = -417.87873069 energy(sigma->0) = -417.87814137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4562 total energy-change (2. order) :-0.1729445E-03 (-0.2552451E-06) number of electron 674.0000009 magnetization -0.0108216 augmentation part 200.1851713 magnetization -0.0097818 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.061788 electrons x Angstroem Tr[quadrupol] -14402.685738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction -3.492748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87178E-03 rms(broyden)= 0.87128E-03 rms(prec ) = 0.11590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2144 10.2432 10.2432 3.9594 2.2021 2.2021 1.5620 1.5620 1.8860 1.8860 1.1382 0.9896 0.9896 0.7881 0.7881 0.6520 0.6520 0.6685 0.6685 0.5220 0.5220 0.0510 0.5057 0.4484 0.3823 0.3599 0.1775 0.1730 0.1642 0.1663 0.2001 0.3342 0.3222 0.3079 0.2928 0.2797 0.2762 0.2609 0.2332 0.2420 0.2420 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.15935037 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399793.48166083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14580584 PAW double counting = 61700.93938509 -60079.44464504 entropy T*S EENTRO = 0.00088850 eigenvalues EBANDS = -2545.22748460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87801966 eV energy without entropy = -417.87890816 energy(sigma->0) = -417.87831583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3532 total energy-change (2. order) :-0.1273507E-03 (-0.8103637E-07) number of electron 674.0000009 magnetization -0.0032190 augmentation part 200.1852390 magnetization -0.0004267 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.062108 electrons x Angstroem Tr[quadrupol] -14402.682243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000113 eV added-field ion interaction -3.696156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76254E-03 rms(broyden)= 0.76197E-03 rms(prec ) = 0.87129E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2306 10.5528 10.5528 4.4019 2.2598 2.2598 1.5565 1.5565 1.9683 1.8366 1.1942 1.0446 0.9762 0.9762 0.7642 0.7642 0.6507 0.6507 0.6663 0.5267 0.5267 0.0516 0.5126 0.4763 0.4006 0.3800 0.3528 0.1642 0.1664 0.1730 0.1776 0.1886 0.3158 0.3093 0.2963 0.2963 0.2751 0.2681 0.2257 0.2405 0.2405 0.2406 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.95594050 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399793.58800609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14569636 PAW double counting = 61700.90123196 -60079.40690417 entropy T*S EENTRO = 0.00088181 eigenvalues EBANDS = -2544.91732839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87814701 eV energy without entropy = -417.87902882 energy(sigma->0) = -417.87844095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3580 total energy-change (2. order) :-0.7636354E-04 (-0.1026613E-06) number of electron 674.0000009 magnetization -0.0064959 augmentation part 200.1851302 magnetization -0.0054328 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.062886 electrons x Angstroem Tr[quadrupol] -14402.684088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction -3.930056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48870E-03 rms(broyden)= 0.48782E-03 rms(prec ) = 0.64887E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2259 10.3006 10.3006 4.5834 2.3516 2.3516 1.5800 1.5800 2.0232 1.7206 1.5002 1.1767 1.0232 1.0232 0.7841 0.7841 0.6872 0.6872 0.6468 0.6468 0.5194 0.5194 0.0532 0.5028 0.4532 0.4026 0.3813 0.3536 0.1642 0.1667 0.1776 0.1716 0.1739 0.2113 0.3155 0.3080 0.2926 0.2898 0.2744 0.2658 0.2361 0.2415 0.2415 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.72203795 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399793.88873590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14637091 PAW double counting = 61700.95219617 -60079.45817634 entropy T*S EENTRO = 0.00088920 eigenvalues EBANDS = -2544.38314638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87822338 eV energy without entropy = -417.87911258 energy(sigma->0) = -417.87851978 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3772 total energy-change (2. order) :-0.1310047E-03 (-0.8709222E-07) number of electron 674.0000009 magnetization -0.0029388 augmentation part 200.1851789 magnetization -0.0011342 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.063367 electrons x Angstroem Tr[quadrupol] -14402.673288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000117 eV added-field ion interaction -4.338218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41686E-03 rms(broyden)= 0.41584E-03 rms(prec ) = 0.48221E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2459 10.3990 10.3990 5.1030 2.8306 2.2905 1.5698 1.5698 2.0678 1.8015 1.8015 1.1399 1.0229 1.0229 0.8508 0.7636 0.7636 0.6528 0.6528 0.6629 0.5168 0.5168 0.0519 0.5643 0.5069 0.4528 0.3810 0.1642 0.1663 0.1720 0.1732 0.1777 0.3548 0.3411 0.2056 0.3140 0.3081 0.2909 0.2909 0.2354 0.2417 0.2417 0.2474 0.2735 0.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.31387411 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399794.07015201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14645496 PAW double counting = 61700.92033853 -60079.42661364 entropy T*S EENTRO = 0.00088371 eigenvalues EBANDS = -2543.79348104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87835438 eV energy without entropy = -417.87923809 energy(sigma->0) = -417.87864895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3566 total energy-change (2. order) :-0.5645450E-04 (-0.7525454E-07) number of electron 674.0000009 magnetization -0.0017020 augmentation part 200.1851567 magnetization -0.0007346 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.063717 electrons x Angstroem Tr[quadrupol] -14402.668917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000119 eV added-field ion interaction -4.552335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28312E-03 rms(broyden)= 0.28162E-03 rms(prec ) = 0.37513E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1657 9.6379 8.0209 3.9728 2.5029 2.2368 2.2368 1.8365 1.7567 1.0962 0.9764 0.9550 0.9038 0.8623 0.7285 0.7285 0.7364 0.5756 0.5756 0.0673 0.5307 0.5307 0.4808 0.1643 0.1661 0.1713 0.1781 0.3648 0.3648 0.2001 0.3239 0.3239 0.3111 0.3002 0.2376 0.2417 0.2417 0.2819 0.2720 0.2720 0.2637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.09975576 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399794.21362925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14672194 PAW double counting = 61700.93910553 -60079.44549725 entropy T*S EENTRO = 0.00088655 eigenvalues EBANDS = -2543.43609513 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87841084 eV energy without entropy = -417.87929739 energy(sigma->0) = -417.87870635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3143 total energy-change (2. order) :-0.2528904E-04 (-0.4354828E-07) number of electron 674.0000009 magnetization -0.0009184 augmentation part 200.1851277 magnetization -0.0003537 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.064022 electrons x Angstroem Tr[quadrupol] -14402.675734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000120 eV added-field ion interaction -4.574109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19212E-03 rms(broyden)= 0.18987E-03 rms(prec ) = 0.23286E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1800 9.7920 8.6260 3.9712 2.6848 2.2354 2.2354 1.8318 1.8318 1.1144 1.1144 1.0014 1.0014 0.8574 0.7220 0.7220 0.7444 0.0666 0.5399 0.5399 0.5616 0.5616 0.5499 0.4109 0.1642 0.1661 0.1710 0.1784 0.1973 0.3586 0.3586 0.3251 0.3251 0.3112 0.2381 0.2391 0.2418 0.2987 0.2627 0.2723 0.2723 0.2819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.07798062 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399794.37735753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14705264 PAW double counting = 61700.91294481 -60079.41923482 entropy T*S EENTRO = 0.00088648 eigenvalues EBANDS = -2543.25104933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87843612 eV energy without entropy = -417.87932260 energy(sigma->0) = -417.87873162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2442 total energy-change (2. order) :-0.7111739E-05 (-0.1031136E-07) number of electron 674.0000009 magnetization -0.0009184 augmentation part 200.1851277 magnetization -0.0003537 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.063925 electrons x Angstroem Tr[quadrupol] -14402.675691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000120 eV added-field ion interaction -4.567196 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.08489401 Ewald energy TEWEN = 349893.07970770 -Hartree energ DENC = -399794.38597007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14710660 PAW double counting = 61700.90896713 -60079.41519229 entropy T*S EENTRO = 0.00088777 eigenvalues EBANDS = -2543.24947740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.87844324 eV energy without entropy = -417.87933101 energy(sigma->0) = -417.87873916 -------------------------------------------------------------------------------------------------------- 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 -73.8584 2 -73.8550 3 -73.8611 4 -73.8459 5 -73.8612 6 -73.8342 7 -73.8531 8 -73.8603 9 -73.8325 10 -73.8494 11 -73.8474 12 -73.8488 13 -73.8362 14 -73.8435 15 -73.8526 16 -73.8400 17 -74.3762 18 -74.3748 19 -74.3865 20 -74.3748 21 -74.3721 22 -74.3801 23 -74.3738 24 -74.3539 25 -74.3797 26 -74.3862 27 -74.3716 28 -74.3537 29 -74.3906 30 -74.3775 31 -74.3477 32 -74.3837 33 -74.3886 34 -74.3610 35 -74.4023 36 -74.3761 37 -74.3641 38 -74.3758 39 -74.3752 40 -74.3689 41 -74.3792 42 -74.3918 43 -74.3906 44 -74.3748 45 -74.3747 46 -74.3799 47 -74.3784 48 -74.3658 49 -73.9864 50 -73.8325 51 -74.1008 52 -73.8467 53 -73.8607 54 -73.8784 55 -73.8563 56 -73.8846 57 -73.8388 58 -73.8527 59 -73.8689 60 -73.8779 61 -73.8877 62 -73.8630 63 -73.8956 64 -73.8831 65 -40.7742 66 -40.5994 67 -39.8611 68 -40.4435 69 -77.4501 70 -77.0304 71 -76.2685 72 -76.4746 73 -94.6921 E-fermi : -0.2093 XC(G=0): -5.1673 alpha+bet : -5.3906 Fermi energy: -0.2093417684 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2262 1.00000 2 -21.9039 1.00000 3 -21.3475 1.00000 4 -20.7067 1.00000 5 -10.3911 1.00000 6 -9.8081 1.00000 7 -9.5251 1.00000 8 -9.2165 1.00000 9 -8.4426 1.00000 10 -7.9780 1.00000 11 -7.9732 1.00000 12 -7.9694 1.00000 13 -7.9661 1.00000 14 -7.9625 1.00000 15 -7.9589 1.00000 16 -7.3551 1.00000 17 -7.2820 1.00000 18 -7.1903 1.00000 19 -7.0430 1.00000 20 -7.0372 1.00000 21 -7.0351 1.00000 22 -6.9037 1.00000 23 -6.8952 1.00000 24 -6.8940 1.00000 25 -6.8924 1.00000 26 -6.8751 1.00000 27 -6.8708 1.00000 28 -6.8675 1.00000 29 -6.8660 1.00000 30 -6.8638 1.00000 31 -6.5718 1.00000 32 -6.4443 1.00000 33 -6.4384 1.00000 34 -6.4327 1.00000 35 -6.4304 1.00000 36 -6.3969 1.00000 37 -6.1486 1.00000 38 -6.1377 1.00000 39 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.62905 E6 (eV) : -19.8874 E8 (eV) : -17.7417 % 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 385575.72336384825.89973************ -259.01151 178.57427 159.57277 Hartree395771.84847395157.63313************ -128.38204 137.35087 174.92019 E(xc) -2990.10363 -2990.62927 -3009.97273 -0.50557 0.14603 -0.17000 Local ************************799453.38430 363.49569 -310.95427 -338.75896 n-local 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0.596E+01 -.202E+01 -.608E-04 -.204E-03 -.745E-03 ----------------------------------------------------------------------------------------------- -.291E+02 0.982E+01 0.169E+02 0.000E+00 -.341E-12 -.230E-10 0.291E+02 -.982E+01 -.172E+02 -.103E-02 -.447E-03 0.248E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05627 6.38929 29.04294 0.001245 -0.000271 0.033513 9.67166 8.78749 29.04105 0.000021 -0.000090 0.034274 8.28678 6.38964 29.04072 0.000909 0.001219 0.027500 6.89958 8.79015 29.03549 -0.000180 0.000536 0.027862 12.44325 3.98746 29.05123 0.005758 0.000597 0.046922 11.05675 1.58858 29.04125 0.005532 0.002892 0.031501 9.67222 3.98691 29.03845 0.001769 -0.002849 0.028320 2.74268 1.58903 0.00049 0.002103 0.002155 0.041797 15.21351 8.79119 29.03616 0.001533 -0.006532 0.032629 13.82731 6.38907 29.04492 0.002185 -0.003921 0.045620 12.44277 8.78849 29.03863 0.002052 0.000516 0.034814 5.51330 6.38958 29.04034 -0.000476 -0.003130 0.039997 8.28714 1.58604 29.04000 -0.003284 0.003056 0.030137 6.89996 3.98670 29.04087 -0.003242 0.001376 0.040068 5.51345 1.58612 29.04911 -0.001643 0.000195 0.040623 4.12651 3.98685 29.04952 -0.000489 0.002312 0.041211 12.44334 7.18525 2.29140 0.008558 0.004382 -0.080534 11.06056 4.78783 2.29134 0.006169 -0.006542 -0.081819 9.67330 7.18700 2.29424 0.002615 0.003334 -0.085092 13.83505 4.78400 2.30919 -0.018362 0.012131 -0.095886 11.05636 9.58688 2.29231 0.006664 0.005402 -0.080003 4.12954 2.39253 2.31306 -0.001239 -0.020022 -0.096668 8.29005 9.58979 2.28929 -0.004120 0.005989 -0.080650 12.45729 2.39341 2.30674 -0.010983 -0.002844 -0.081391 8.28797 4.78716 2.28251 -0.005224 -0.006384 -0.079546 6.90212 7.18952 2.28281 -0.004478 0.000505 -0.075784 5.51152 4.78554 2.29390 0.024609 0.012004 -0.100703 15.21505 7.18327 2.28619 0.001216 0.016355 -0.090067 9.67610 2.38637 2.29015 0.000910 0.016810 -0.074765 13.83030 9.59043 2.28868 -0.007530 -0.005620 -0.080078 6.89424 2.38884 2.29136 0.012602 0.001011 -0.088539 16.60382 9.59377 2.28378 0.012163 -0.003152 -0.082814 5.50340 3.18829 4.55710 0.005858 0.002740 0.051491 4.13070 5.58474 4.55524 0.004194 0.012596 0.076957 2.76027 3.19420 4.59312 -0.013996 -0.000895 0.067967 12.44288 5.58410 4.55054 -0.003670 0.007920 0.046883 6.90301 0.78727 4.54364 0.004569 0.003695 0.032037 11.06209 7.98575 4.54452 0.003119 0.006087 0.036262 4.12823 0.78134 4.55261 -0.004768 -0.004441 0.043384 13.83431 7.99026 4.53559 -0.001672 0.006271 0.030860 9.67537 5.58027 4.54270 -0.008631 0.004672 0.045997 8.29121 3.17873 4.52952 0.009844 -0.002373 -0.002809 6.90662 5.59231 4.52733 0.003295 0.019088 0.019348 11.06614 3.18128 4.54405 -0.004574 0.007716 0.040285 8.28633 7.98997 4.53873 -0.002839 -0.005487 0.045499 1.36045 0.79054 4.54474 -0.002365 0.002692 0.033483 5.51349 7.99676 4.52520 0.003568 0.001759 0.031042 9.67638 0.78727 4.54610 -0.001690 0.005492 0.032887 6.90951 3.98113 6.77234 -0.016425 -0.000414 0.007222 5.51675 1.56493 6.84289 0.001790 -0.003735 -0.007507 4.10972 3.98841 6.90973 -0.005014 0.007831 -0.006877 8.28957 1.57857 6.85125 -0.001947 -0.004995 0.004443 5.52633 6.41039 6.81020 -0.013535 0.005972 0.002379 15.21738 8.78919 6.84146 -0.003713 0.005444 -0.003212 13.81667 6.40388 6.83429 0.003501 0.003306 -0.002690 12.44533 8.78357 6.84437 -0.001716 0.012312 -0.004388 2.73679 1.56579 6.85758 -0.009077 -0.001103 -0.004881 12.42346 3.98465 6.85519 -0.016440 0.005393 -0.004510 11.05740 1.58065 6.84951 -0.005038 0.010975 -0.004515 9.67688 3.98203 6.84231 0.017876 0.011257 0.004711 9.67374 8.77880 6.84688 -0.007221 -0.002629 -0.006781 8.29558 6.38718 6.84497 0.002945 0.017119 0.006478 6.90398 8.78470 6.83847 -0.002534 -0.000997 -0.006061 11.05559 6.38491 6.84844 -0.013101 0.002298 -0.008525 7.62272 3.46981 9.30511 -0.227989 0.245762 -0.029623 7.52166 5.02756 9.14728 -0.177743 -0.293769 0.106363 5.27915 4.30695 9.33648 -0.366334 -0.080643 -0.088149 4.04413 5.27996 9.26929 -0.039461 -0.195248 -0.030442 7.02216 4.23531 9.48936 0.362743 -0.010244 -0.166781 4.28317 4.32777 9.19924 0.338806 0.091774 0.023818 8.69219 4.35721 11.77894 -0.655182 -0.141299 0.323932 6.57157 5.59097 12.15094 -0.393210 0.464018 0.096283 7.24699 4.32678 12.01850 1.200417 -0.247339 -0.054709 ----------------------------------------------------------------------------------- total drift: 0.000072 0.000182 0.003744 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.5074976593 eV energy without entropy= -455.5083854308 energy(sigma->0) = -455.50779358 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.214 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 7.197 7.836 20 0.365 0.273 7.197 7.836 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 0.366 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 7.834 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 7.198 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 7.812 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 7.792 57 0.374 0.212 7.207 7.793 58 0.374 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 7.206 7.803 63 0.377 0.217 7.199 7.793 64 0.376 0.216 7.200 7.793 65 1.144 0.612 0.342 2.097 66 1.134 0.612 0.336 2.082 67 1.130 0.667 0.331 2.128 68 1.162 0.617 0.345 2.124 69 0.147 0.640 0.000 0.788 70 0.148 0.636 0.000 0.784 71 0.155 0.622 0.000 0.777 72 0.155 0.625 0.000 0.780 73 0.522 0.696 0.110 1.327 -------------------------------------------------- tot 29.38 21.35 462.29 513.02 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): 6182.447 User time (sec): 5035.230 System time (sec): 1147.217 Elapsed time (sec): 6186.726 Maximum memory used (kb): 220744. Average memory used (kb): N/A Minor page faults: 221244 Major page faults: 0 Voluntary context switches: 3267