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 2024.09.24 19:24:22 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- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79 18 2.79 2 0.415 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79 19 2.80 3 0.415 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79 19 2.79 4 0.165 0.915 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.79 26 2.79 23 2.80 5 0.915 0.415 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.79 20 2.80 6 0.915 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.79 24 2.81 7 0.665 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.79 18 2.80 8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.79 22 2.80 9 0.914 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.80 32 2.80 28 2.80 10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79 20 2.80 11 0.665 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.79 21 2.80 17 2.80 12 0.165 0.665 1.000- 10 2.77 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.80 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 2.79 29 2.80 31 2.80 14 0.415 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.79 27 2.79 15 0.415 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79 22 2.80 16 0.165 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.79 22 2.80 17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.77 30 2.77 10 2.79 1 2.79 11 2.80 18 0.748 0.499 0.079- 41 2.76 17 2.77 36 2.77 44 2.77 29 2.77 19 2.77 24 2.77 25 2.77 20 2.77 5 2.79 1 2.79 7 2.80 19 0.498 0.749 0.079- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.79 3 2.79 2 2.80 20 0.998 0.498 0.079- 24 2.76 36 2.76 34 2.77 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.79 5 2.80 10 2.80 21 0.498 0.998 0.079- 23 2.77 37 2.77 38 2.77 19 2.77 39 2.77 31 2.77 30 2.77 17 2.77 22 2.77 15 2.79 2 2.79 11 2.80 22 0.248 0.249 0.079- 33 2.76 24 2.76 39 2.76 31 2.77 20 2.77 27 2.77 23 2.77 21 2.77 35 2.78 16 2.80 8 2.80 15 2.80 23 0.248 0.999 0.079- 45 2.76 21 2.77 46 2.77 24 2.77 39 2.77 32 2.77 26 2.77 19 2.77 22 2.77 8 2.78 2 2.79 4 2.80 24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.79 5 2.79 35 2.80 6 2.81 25 0.498 0.498 0.078- 43 2.76 42 2.77 29 2.77 19 2.77 31 2.77 41 2.77 18 2.77 27 2.77 26 2.77 7 2.79 14 2.79 3 2.79 26 0.248 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 25 2.77 27 2.77 3 2.79 12 2.79 4 2.79 27 0.248 0.498 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78 33 2.78 16 2.79 14 2.79 12 2.80 28 0.998 0.748 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78 34 2.78 10 2.79 12 2.79 9 2.80 29 0.748 0.249 0.079- 42 2.75 32 2.77 44 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78 24 2.78 6 2.79 7 2.79 13 2.80 30 0.748 0.999 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 48 2.77 31 2.77 32 2.77 17 2.77 28 2.77 13 2.79 11 2.79 9 2.80 31 0.498 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.79 14 2.79 13 2.80 32 0.998 0.999 0.078- 47 2.75 29 2.77 48 2.77 23 2.77 26 2.77 30 2.77 46 2.77 24 2.78 28 2.78 6 2.79 4 2.79 9 2.80 33 0.330 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 43 2.78 31 2.78 42 2.79 50 2.80 51 2.85 34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 27 2.78 40 2.78 43 2.78 53 2.78 47 2.78 28 2.78 55 2.80 51 2.84 35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 58 2.79 20 2.79 57 2.79 51 2.80 24 2.80 36 0.832 0.582 0.157- 20 2.76 41 2.77 18 2.77 44 2.77 38 2.77 35 2.77 17 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.81 37 0.582 0.082 0.156- 42 2.77 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 48 2.77 39 2.77 33 2.78 50 2.80 52 2.81 56 2.81 38 0.582 0.832 0.156- 17 2.77 19 2.77 21 2.77 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 2.76 46 2.77 38 2.77 23 2.77 21 2.77 35 2.77 33 2.77 37 2.77 50 2.79 61 2.80 57 2.81 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 2.78 36 2.78 55 2.79 54 2.81 56 2.81 41 0.582 0.581 0.156- 18 2.76 36 2.77 43 2.77 19 2.77 42 2.77 25 2.77 44 2.77 38 2.78 45 2.78 62 2.80 60 2.80 64 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.78 43 2.78 33 2.79 60 2.81 52 2.82 43 0.332 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.833 0.331 0.156- 24 2.75 46 2.76 48 2.77 29 2.77 36 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.80 58 2.80 59 2.81 45 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.76 43 2.77 26 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 62 2.80 61 2.81 46 0.082 0.082 0.156- 24 2.76 44 2.76 39 2.77 47 2.77 23 2.77 45 2.77 48 2.77 32 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 53 2.78 34 2.78 54 2.81 63 2.81 48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 32 2.77 30 2.77 37 2.77 54 2.80 59 2.80 52 2.80 49 0.416 0.415 0.233- 66 2.66 65 2.68 33 2.74 42 2.76 43 2.77 60 2.77 52 2.78 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 33 2.80 51 2.81 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 49 2.80 50 2.81 53 2.81 34 2.84 33 2.85 52 0.666 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.77 49 2.78 60 2.78 48 2.80 37 2.81 42 2.82 53 0.165 0.668 0.234- 63 2.74 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 0.236- 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 64 2.77 54 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 2.80 46 2.80 39 2.81 58 0.913 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.80 44 2.80 36 2.81 59 0.915 0.165 0.236- 54 2.76 58 2.76 57 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.666 0.415 0.235- 58 2.74 59 2.77 64 2.77 49 2.77 52 2.78 62 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 0.666 0.236- 61 2.76 64 2.76 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80 45 2.80 43 2.82 63 0.165 0.915 0.235- 53 2.74 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 0.362 0.321- 69 0.98 66 1.55 49 2.68 66 0.417 0.523 0.315- 69 0.99 65 1.55 67 2.36 49 2.66 67 0.252 0.449 0.321- 70 0.99 68 1.57 66 2.36 51 2.71 68 0.090 0.551 0.319- 70 0.98 67 1.57 51 2.69 69 0.413 0.441 0.327- 65 0.98 66 0.99 70 0.161 0.452 0.317- 68 0.98 67 0.99 71 0.558 0.452 0.404- 72 0.299 0.583 0.418- 73 0.429 0.451 0.413- 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) 0.664517400 0.665428990 0.999900020 0.414702300 0.915249660 0.999813890 0.414686900 0.665474640 0.999858160 0.164563010 0.915493960 0.999687690 0.914688410 0.415309860 0.000158730 0.914598480 0.165473310 0.999879340 0.664762220 0.415268200 0.999789440 0.164642930 0.165506680 0.000222770 0.914425250 0.915522870 0.999688180 0.914491690 0.665357100 0.999955110 0.664620510 0.915313610 0.999777760 0.164513490 0.665448430 0.999819020 0.664796410 0.165195930 0.999840200 0.414692930 0.415212080 0.999811460 0.414623360 0.165228090 0.000102520 0.164559000 0.415227200 0.000153250 0.748139070 0.748404990 0.078663440 0.748265780 0.498583360 0.078699240 0.498223920 0.748504540 0.078749430 0.998499130 0.498376680 0.079140520 0.498077140 0.998462560 0.078700690 0.248071180 0.248975670 0.079333460 0.248280030 0.998738720 0.078616080 0.998788860 0.249093630 0.079130820 0.498244750 0.498451720 0.078418830 0.248089610 0.748745710 0.078405420 0.248071600 0.498476740 0.078679860 0.998129260 0.748356310 0.078470800 0.748349800 0.248611140 0.078651240 0.747976710 0.998752790 0.078615090 0.497650350 0.248703900 0.078673520 0.998020840 0.999113780 0.078448390 0.330494890 0.332105440 0.156941710 0.081780770 0.581548980 0.156812770 0.082605380 0.332542220 0.158041540 0.831520090 0.581533070 0.156594800 0.581623650 0.081891770 0.156392850 0.581905350 0.831601470 0.156422370 0.331697040 0.081284930 0.156672130 0.831712420 0.832130430 0.156094280 0.582091140 0.581108000 0.156391670 0.582391900 0.330928280 0.155880440 0.331769100 0.582423890 0.155792750 0.832578830 0.331213280 0.156376860 0.331327350 0.832099860 0.156218140 0.081602800 0.082295910 0.156430300 0.080878700 0.832877430 0.155729860 0.831813720 0.081929790 0.156477750 0.415729900 0.414630970 0.233363220 0.416197640 0.162743250 0.235575050 0.162745130 0.415479880 0.237869450 0.665684980 0.164100550 0.235846990 0.164570710 0.667758160 0.234364360 0.914927420 0.915282160 0.235556030 0.912731670 0.666937800 0.235249090 0.665159520 0.914690880 0.235643860 0.165377730 0.163012310 0.236082630 0.913093930 0.414939980 0.236020630 0.915202170 0.164516910 0.235825310 0.665931070 0.414537160 0.235474760 0.415447490 0.914260960 0.235749230 0.415746710 0.665521850 0.235517770 0.165289240 0.914933860 0.235455840 0.664804200 0.664875970 0.235803140 0.506521020 0.362410910 0.320641830 0.416888380 0.523026610 0.314957630 0.251552300 0.449229870 0.321419630 0.089833220 0.550797710 0.319040720 0.413241290 0.441398830 0.326868770 0.161278750 0.451959130 0.317046130 0.557584460 0.451870780 0.404402110 0.299372660 0.582684130 0.418348860 0.428697200 0.451141150 0.412533750 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) 0.66451740 0.66542899 0.99990002 0.41470230 0.91524966 0.99981389 0.41468690 0.66547464 0.99985816 0.16456301 0.91549396 0.99968769 0.91468841 0.41530986 0.00015873 0.91459848 0.16547331 0.99987934 0.66476222 0.41526820 0.99978944 0.16464293 0.16550668 0.00022277 0.91442525 0.91552287 0.99968818 0.91449169 0.66535710 0.99995511 0.66462051 0.91531361 0.99977776 0.16451349 0.66544843 0.99981902 0.66479641 0.16519593 0.99984020 0.41469293 0.41521208 0.99981146 0.41462336 0.16522809 0.00010252 0.16455900 0.41522720 0.00015325 0.74813907 0.74840499 0.07866344 0.74826578 0.49858336 0.07869924 0.49822392 0.74850454 0.07874943 0.99849913 0.49837668 0.07914052 0.49807714 0.99846256 0.07870069 0.24807118 0.24897567 0.07933346 0.24828003 0.99873872 0.07861608 0.99878886 0.24909363 0.07913082 0.49824475 0.49845172 0.07841883 0.24808961 0.74874571 0.07840542 0.24807160 0.49847674 0.07867986 0.99812926 0.74835631 0.07847080 0.74834980 0.24861114 0.07865124 0.74797671 0.99875279 0.07861509 0.49765035 0.24870390 0.07867352 0.99802084 0.99911378 0.07844839 0.33049489 0.33210544 0.15694171 0.08178077 0.58154898 0.15681277 0.08260538 0.33254222 0.15804154 0.83152009 0.58153307 0.15659480 0.58162365 0.08189177 0.15639285 0.58190535 0.83160147 0.15642237 0.33169704 0.08128493 0.15667213 0.83171242 0.83213043 0.15609428 0.58209114 0.58110800 0.15639167 0.58239190 0.33092828 0.15588044 0.33176910 0.58242389 0.15579275 0.83257883 0.33121328 0.15637686 0.33132735 0.83209986 0.15621814 0.08160280 0.08229591 0.15643030 0.08087870 0.83287743 0.15572986 0.83181372 0.08192979 0.15647775 0.41572990 0.41463097 0.23336322 0.41619764 0.16274325 0.23557505 0.16274513 0.41547988 0.23786945 0.66568498 0.16410055 0.23584699 0.16457071 0.66775816 0.23436436 0.91492742 0.91528216 0.23555603 0.91273167 0.66693780 0.23524909 0.66515952 0.91469088 0.23564386 0.16537773 0.16301231 0.23608263 0.91309393 0.41493998 0.23602063 0.91520217 0.16451691 0.23582531 0.66593107 0.41453716 0.23547476 0.41544749 0.91426096 0.23574923 0.41574671 0.66552185 0.23551777 0.16528924 0.91493386 0.23545584 0.66480420 0.66487597 0.23580314 0.50652102 0.36241091 0.32064183 0.41688838 0.52302661 0.31495763 0.25155230 0.44922987 0.32141963 0.08983322 0.55079771 0.31904072 0.41324129 0.44139883 0.32686877 0.16127875 0.45195913 0.31704613 0.55758446 0.45187078 0.40440211 0.29937266 0.58268413 0.41834886 0.42869720 0.45114115 0.41253375 position of ions in cartesian coordinates (Angst): 11.05621000 6.38914100 29.04950582 9.67140338 8.78780337 29.04700354 8.28661735 6.38957931 29.04828969 6.89948841 8.79014903 29.04333712 12.44330807 3.98761294 0.00461149 11.05735466 1.58879809 29.04890502 9.67217052 3.98721294 29.04629320 2.74285763 1.58911849 0.00647201 15.21329616 8.79042661 29.04335136 13.82725138 6.38845074 29.05110632 12.44257602 8.78841739 29.04595387 5.51282454 6.38932765 29.04715257 8.28628650 1.58613482 29.04776790 6.89936627 3.98667410 29.04693294 5.51282125 1.58644360 0.00297845 4.12624028 3.98681928 0.00445228 12.44328837 7.18583812 2.28536255 11.05981952 4.78716652 2.28640262 9.67305600 7.18679395 2.28786077 13.83298587 4.78518208 2.29922287 11.05705840 9.58677510 2.28644475 4.13052443 2.39054908 2.30482824 8.28911376 9.58942666 2.28398663 12.45431001 2.39168168 2.29894106 8.28713169 4.78590258 2.27825604 6.90117889 7.18910956 2.27786645 5.51362575 4.78614281 2.28583959 15.21463469 7.18537072 2.27976589 9.67504259 2.38704903 2.28500811 13.82927876 9.58956176 2.28395786 6.89607713 2.38793967 2.28565540 16.60349410 9.59302782 2.27911483 5.50517355 3.18872263 4.55953498 4.13048278 5.58376398 4.55578896 2.75926867 3.19291639 4.59148769 12.44267927 5.58361122 4.54945641 6.90236602 0.78628685 4.54358927 11.06146729 7.98465219 4.54444690 4.12809076 0.78046025 4.55170303 13.83398550 7.98973102 4.53491510 9.67492915 5.57952990 4.54355499 8.29140492 3.17742009 4.52870253 6.90692835 5.59216447 4.52615492 11.06678222 3.18015653 4.54312473 8.28609692 7.98943750 4.53851353 1.36092531 0.79016722 4.54467729 5.51370826 7.99690337 4.52432782 9.67640901 0.78665190 4.54605582 6.90764170 3.98109455 6.77976406 5.51650055 1.56258532 6.84402305 4.10753080 3.98924539 6.91068090 8.29006581 1.57561748 6.85192356 5.52626280 6.41150461 6.80884959 15.21752930 8.78811542 6.84347047 13.81650075 6.40362789 6.83455313 12.44509990 8.78243823 6.84602215 2.73717687 1.56516871 6.85876947 12.42357982 3.98406153 6.85696822 11.05874595 1.57961518 6.85129371 9.68107696 3.98019383 6.84110939 9.67418441 8.77831033 6.84908340 8.29862907 6.39003259 6.84235893 6.90443516 8.78477121 6.84055971 11.05632409 6.38383115 6.85064962 7.62475446 3.47970172 9.31541806 7.52137144 5.02185929 9.15027835 5.27921837 4.31329717 9.33801503 4.04929136 5.28850453 9.26890196 7.02843701 4.23810715 9.49632568 4.29349408 4.33950226 9.21095431 8.68680600 4.33865396 11.74885610 6.54919490 5.59466317 12.15404280 7.25380120 4.33164839 11.98509984 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4707 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4215635E+04 (-0.2538256E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem Tr[quadrupol] -14401.368082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010840 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64136963 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400593.35139225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.46939455 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00089135 eigenvalues EBANDS = 2460.44380805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.63530774 eV energy without entropy = 4215.63619909 energy(sigma->0) = 4215.63560486 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4321510E+04 (-0.3927219E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem Tr[quadrupol] -14401.368082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010840 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64136963 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400593.35139225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.46939455 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00276394 eigenvalues EBANDS = -1861.06421680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.87458969 eV energy without entropy = -105.87182575 energy(sigma->0) = -105.87366838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3214560E+03 (-0.3005380E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem Tr[quadrupol] -14401.368082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010840 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64136963 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400593.35139225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.46939455 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01359703 eigenvalues EBANDS = -2182.53659207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.33060400 eV energy without entropy = -427.34420103 energy(sigma->0) = -427.33513634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.8438212E+01 (-0.8337923E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem Tr[quadrupol] -14401.368082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010840 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64136963 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400593.35139225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.46939455 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01388441 eigenvalues EBANDS = -2190.97509175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.76881629 eV energy without entropy = -435.78270070 energy(sigma->0) = -435.77344443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.2920843E+00 (-0.2913305E+00) number of electron 674.0000008 magnetization 69.8759929 augmentation part 188.3526576 magnetization 53.6299852 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem Tr[quadrupol] -14401.368082 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010840 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99525E+01 rms(broyden)= 0.99521E+01 rms(prec ) = 0.10028E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64136963 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400593.35139225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.46939455 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01389314 eigenvalues EBANDS = -2191.26718476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.06090057 eV energy without entropy = -436.07479371 energy(sigma->0) = -436.06553162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9701 total energy-change (2. order) : 0.4663136E+02 (-0.1086410E+02) number of electron 674.0000008 magnetization 67.1007411 augmentation part 199.4713309 magnetization 51.0773533 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.860526 electrons x Angstroem Tr[quadrupol] -14388.583295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021664 eV added-field ion interaction 43.506726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72410E+01 rms(broyden)= 0.72403E+01 rms(prec ) = 0.77681E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9023 0.9023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.13727192 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399733.42119658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07615175 PAW double counting = 52076.42443346 -50368.35479048 entropy T*S EENTRO = 0.01842663 eigenvalues EBANDS = -2962.89093442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.42954232 eV energy without entropy = -389.44796895 energy(sigma->0) = -389.43568453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11363 total energy-change (2. order) :-0.4168621E+03 (-0.4371415E+02) number of electron 674.0000007 magnetization 65.5643226 augmentation part 181.2244815 magnetization 46.1085902 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.583843 electrons x Angstroem Tr[quadrupol] -14389.163177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.268125 eV added-field ion interaction -470.373943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15001E+02 rms(broyden)= 0.15001E+02 rms(prec ) = 0.20197E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6030 1.0601 0.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 882.01014173 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400598.17387024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.27436273 PAW double counting = 55949.76273197 -54274.33106581 entropy T*S EENTRO = 0.00122369 eigenvalues EBANDS = -1960.41626451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -806.29164503 eV energy without entropy = -806.29286872 energy(sigma->0) = -806.29205292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10022 total energy-change (2. order) : 0.3104792E+03 (-0.1153064E+02) number of electron 674.0000008 magnetization 62.7192838 augmentation part 195.8889257 magnetization 50.6006267 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.426301 electrons x Angstroem Tr[quadrupol] -14404.201490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.172224 eV added-field ion interaction 129.908861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90884E+01 rms(broyden)= 0.90881E+01 rms(prec ) = 0.10250E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6271 1.3952 0.3297 0.1565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1483.38884733 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400305.09209926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.99595577 PAW double counting = 57878.27161167 -56227.22909984 entropy T*S EENTRO = -0.01536471 eigenvalues EBANDS = -2519.71341428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.81246791 eV energy without entropy = -495.79710320 energy(sigma->0) = -495.80734634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) : 0.8090641E+02 (-0.6691720E+01) number of electron 674.0000008 magnetization 60.1421351 augmentation part 200.3967372 magnetization 49.3658694 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.226839 electrons x Angstroem Tr[quadrupol] -14379.126217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001505 eV added-field ion interaction -12.822195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56542E+01 rms(broyden)= 0.56539E+01 rms(prec ) = 0.75205E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7100 1.6989 0.6480 0.3731 0.1199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.82850958 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399678.81357585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.38535362 PAW double counting = 60627.92978589 -59006.75934341 entropy T*S EENTRO = -0.02082549 eigenvalues EBANDS = -2897.03706188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90606213 eV energy without entropy = -414.88523664 energy(sigma->0) = -414.89912030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10301 total energy-change (2. order) : 0.2481946E+02 (-0.4074245E+01) number of electron 674.0000008 magnetization 58.4150579 augmentation part 200.0329120 magnetization 43.6050156 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.328173 electrons x Angstroem Tr[quadrupol] -14406.741730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.158575 eV added-field ion interaction -103.815703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41884E+01 rms(broyden)= 0.41881E+01 rms(prec ) = 0.59536E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6886 1.8322 0.5619 0.5619 0.3638 0.1231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1249.67793193 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400331.33122548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01796844 PAW double counting = 61149.39022923 -59521.51672232 entropy T*S EENTRO = -0.00628312 eigenvalues EBANDS = -2137.89959548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.08660138 eV energy without entropy = -390.08031827 energy(sigma->0) = -390.08450701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) : 0.3917826E+01 (-0.2297175E+01) number of electron 674.0000008 magnetization 56.7694218 augmentation part 199.4703339 magnetization 40.6195655 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.769370 electrons x Angstroem Tr[quadrupol] -14420.272527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017317 eV added-field ion interaction -27.420500 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44093E+01 rms(broyden)= 0.44090E+01 rms(prec ) = 0.55508E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6670 2.1044 0.6957 0.4265 0.4265 0.1243 0.2247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.21439231 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400554.66555698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.98530962 PAW double counting = 61632.40844030 -60006.24424841 entropy T*S EENTRO = -0.01117968 eigenvalues EBANDS = -1986.43702800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.16877543 eV energy without entropy = -386.15759575 energy(sigma->0) = -386.16504887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9993 total energy-change (2. order) : 0.1075826E+02 (-0.7512665E+00) number of electron 674.0000008 magnetization 55.7477703 augmentation part 200.5210145 magnetization 39.5780380 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.002704 electrons x Angstroem Tr[quadrupol] -14411.552237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.128638 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28375E+01 rms(broyden)= 0.28365E+01 rms(prec ) = 0.35855E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6373 2.0573 0.5779 0.5779 0.4329 0.4329 0.1239 0.2586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.52357187 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400352.23738512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28049398 PAW double counting = 62333.93642380 -60716.45678006 entropy T*S EENTRO = 0.00957753 eigenvalues EBANDS = -2195.04750910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.41051170 eV energy without entropy = -375.42008923 energy(sigma->0) = -375.41370421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10169 total energy-change (2. order) : 0.4155473E+00 (-0.3265783E+00) number of electron 674.0000008 magnetization 55.0693462 augmentation part 200.8777532 magnetization 38.9976680 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.290649 electrons x Angstroem Tr[quadrupol] -14406.035720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002471 eV added-field ion interaction 11.225981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22732E+01 rms(broyden)= 0.22732E+01 rms(prec ) = 0.29065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6075 2.0741 0.5486 0.5486 0.5628 0.1240 0.3814 0.3814 0.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.87571908 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400222.85774406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.84021370 PAW double counting = 62185.76024546 -60567.38179082 entropy T*S EENTRO = -0.00281876 eigenvalues EBANDS = -2334.80988437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.99496436 eV energy without entropy = -374.99214560 energy(sigma->0) = -374.99402477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10163 total energy-change (2. order) : 0.6916216E+00 (-0.1400524E+00) number of electron 674.0000008 magnetization 53.5186435 augmentation part 200.9314707 magnetization 37.8366834 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.356682 electrons x Angstroem Tr[quadrupol] -14402.114528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003722 eV added-field ion interaction 12.712231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14820E+01 rms(broyden)= 0.14820E+01 rms(prec ) = 0.17249E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6358 2.1232 0.7937 0.7937 0.5877 0.4245 0.4245 0.1239 0.2569 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.36071868 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400149.85113173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.02334299 PAW double counting = 62198.80929232 -60580.62952222 entropy T*S EENTRO = -0.01585907 eigenvalues EBANDS = -2406.58127910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.30334273 eV energy without entropy = -374.28748366 energy(sigma->0) = -374.29805637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10454 total energy-change (2. order) :-0.4234074E+01 (-0.1347507E+00) number of electron 674.0000008 magnetization 51.4044169 augmentation part 201.1167484 magnetization 35.6514563 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.521997 electrons x Angstroem Tr[quadrupol] -14395.593967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007971 eV added-field ion interaction 18.604065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13274E+01 rms(broyden)= 0.13273E+01 rms(prec ) = 0.15195E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6384 2.0783 0.9520 0.9520 0.5452 0.5452 0.3710 0.3710 0.1239 0.2370 0.2081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.24830350 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400025.60257237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.38186483 PAW double counting = 62295.24074348 -60678.13784239 entropy T*S EENTRO = -0.01114438 eigenvalues EBANDS = -2536.23786505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.53741697 eV energy without entropy = -378.52627260 energy(sigma->0) = -378.53370218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10594 total energy-change (2. order) :-0.5378555E+01 (-0.1409617E+00) number of electron 674.0000008 magnetization 48.5589896 augmentation part 200.9402204 magnetization 33.4004068 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.712197 electrons x Angstroem Tr[quadrupol] -14394.462132 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014839 eV added-field ion interaction 44.507167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13334E+01 rms(broyden)= 0.13333E+01 rms(prec ) = 0.15908E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6608 1.7850 1.2300 1.2300 0.6688 0.6688 0.3865 0.3865 0.1239 0.3376 0.2614 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.14453774 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400005.52491478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.25690800 PAW double counting = 62255.86528485 -60636.95396668 entropy T*S EENTRO = -0.01419690 eigenvalues EBANDS = -2586.27071969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.91597204 eV energy without entropy = -383.90177515 energy(sigma->0) = -383.91123975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11206 total energy-change (2. order) :-0.5258159E+01 (-0.2081516E+00) number of electron 674.0000008 magnetization 46.5815067 augmentation part 200.5015296 magnetization 31.8791427 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.805357 electrons x Angstroem Tr[quadrupol] -14395.440932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018975 eV added-field ion interaction 57.537687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93470E+00 rms(broyden)= 0.93467E+00 rms(prec ) = 0.10086E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6734 1.8479 1.8479 0.9282 0.6750 0.6750 0.5792 0.3669 0.3669 0.1239 0.2607 0.2238 0.1858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1411.17092158 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400034.30444293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.84725661 PAW double counting = 62144.50184026 -60522.45559026 entropy T*S EENTRO = -0.00554061 eigenvalues EBANDS = -2575.50967142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.17413136 eV energy without entropy = -389.16859076 energy(sigma->0) = -389.17228449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10328 total energy-change (2. order) :-0.2711837E+01 (-0.6056221E-01) number of electron 674.0000008 magnetization 44.5185217 augmentation part 200.4235855 magnetization 30.1956886 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.910169 electrons x Angstroem Tr[quadrupol] -14395.281519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024235 eV added-field ion interaction 70.456991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64028E+00 rms(broyden)= 0.64027E+00 rms(prec ) = 0.66714E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6772 1.9507 1.9507 0.9058 0.6613 0.6613 0.6469 0.3964 0.3964 0.4340 0.1239 0.2504 0.2402 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.08496556 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400026.79475571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.82057861 PAW double counting = 62141.73114735 -60519.29744504 entropy T*S EENTRO = -0.01210105 eigenvalues EBANDS = -2596.99945330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.88596818 eV energy without entropy = -391.87386712 energy(sigma->0) = -391.88193449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10645 total energy-change (2. order) :-0.2776210E+01 (-0.4929789E-01) number of electron 674.0000008 magnetization 41.3652905 augmentation part 200.4582864 magnetization 27.7374416 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.007393 electrons x Angstroem Tr[quadrupol] -14393.886724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029689 eV added-field ion interaction 71.971862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64117E+00 rms(broyden)= 0.64117E+00 rms(prec ) = 0.69637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7125 2.1426 2.1426 0.8658 0.8658 0.6956 0.6956 0.6805 0.3884 0.3884 0.1239 0.3119 0.2544 0.2325 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.59438211 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400000.44521367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.76733007 PAW double counting = 62159.71983687 -60537.78941811 entropy T*S EENTRO = -0.01525552 eigenvalues EBANDS = -2625.07493564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.66217849 eV energy without entropy = -394.64692297 energy(sigma->0) = -394.65709331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11597 total energy-change (2. order) :-0.3331185E+01 (-0.9699909E-01) number of electron 674.0000008 magnetization 38.2198441 augmentation part 200.4959436 magnetization 25.7282810 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.070358 electrons x Angstroem Tr[quadrupol] -14392.807501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033517 eV added-field ion interaction 73.276796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68788E+00 rms(broyden)= 0.68787E+00 rms(prec ) = 0.77220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7305 2.3112 2.3112 1.0559 1.0559 0.6820 0.6820 0.6141 0.3806 0.3806 0.3991 0.1239 0.2967 0.2518 0.2262 0.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.89548911 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399978.30164069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.49798136 PAW double counting = 62127.76556680 -60505.98581998 entropy T*S EENTRO = -0.01588785 eigenvalues EBANDS = -2649.43014801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.99336385 eV energy without entropy = -397.97747600 energy(sigma->0) = -397.98806790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11818 total energy-change (2. order) :-0.2803195E+01 (-0.9206902E-01) number of electron 674.0000008 magnetization 34.2503686 augmentation part 200.4398938 magnetization 22.9369450 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.085775 electrons x Angstroem Tr[quadrupol] -14392.400533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034489 eV added-field ion interaction 64.613612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65928E+00 rms(broyden)= 0.65927E+00 rms(prec ) = 0.73327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7727 2.7844 2.4178 1.2587 1.2587 0.6642 0.6642 0.6083 0.6083 0.3808 0.3808 0.1239 0.3363 0.2512 0.2328 0.1863 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.23133257 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399976.25907820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.57284405 PAW double counting = 62074.27991125 -60452.31691049 entropy T*S EENTRO = -0.01597372 eigenvalues EBANDS = -2643.86978019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.79655931 eV energy without entropy = -400.78058560 energy(sigma->0) = -400.79123474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12202 total energy-change (2. order) :-0.3365080E+01 (-0.1190078E+00) number of electron 674.0000008 magnetization 28.9410882 augmentation part 200.3195832 magnetization 19.0347008 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 1.010227 electrons x Angstroem Tr[quadrupol] -14392.889122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029857 eV added-field ion interaction 57.103667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56946E+00 rms(broyden)= 0.56945E+00 rms(prec ) = 0.63530E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8467 4.0858 2.3501 1.3809 1.3809 0.6692 0.6692 0.6671 0.6671 0.4634 0.3829 0.3829 0.1239 0.2990 0.2539 0.2324 0.1862 0.1994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.72602012 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399989.08636915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.08542863 PAW double counting = 61983.49176059 -60361.04137869 entropy T*S EENTRO = -0.01669614 eigenvalues EBANDS = -2624.90150055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.16163977 eV energy without entropy = -404.14494363 energy(sigma->0) = -404.15607439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12773 total energy-change (2. order) :-0.4014980E+01 (-0.1645367E+00) number of electron 674.0000008 magnetization 25.8997007 augmentation part 200.1272396 magnetization 18.2504043 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.801093 electrons x Angstroem Tr[quadrupol] -14394.067133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018775 eV added-field ion interaction 40.501932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66265E+00 rms(broyden)= 0.66264E+00 rms(prec ) = 0.78171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8539 4.5571 2.4500 1.4236 1.4236 0.6760 0.6760 0.6738 0.6738 0.5302 0.3827 0.3827 0.1239 0.2976 0.2621 0.2341 0.2271 0.1863 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.13536684 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400017.10422712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.09269407 PAW double counting = 61863.11249437 -60240.09120739 entropy T*S EENTRO = -0.02548853 eigenvalues EBANDS = -2581.87734774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.17662009 eV energy without entropy = -408.15113156 energy(sigma->0) = -408.16812391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11609 total energy-change (2. order) :-0.1483145E+01 (-0.5112469E-01) number of electron 674.0000008 magnetization 25.6007235 augmentation part 200.0252348 magnetization 19.4298730 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.692823 electrons x Angstroem Tr[quadrupol] -14396.663905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014043 eV added-field ion interaction 59.833461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62883E+00 rms(broyden)= 0.62883E+00 rms(prec ) = 0.73219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8186 4.5127 2.3930 1.4064 1.4064 0.6743 0.6743 0.6843 0.6843 0.5440 0.3826 0.3826 0.2525 0.1239 0.3057 0.2683 0.2465 0.2317 0.1862 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.47162812 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400044.49298642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.96277426 PAW double counting = 61787.12915549 -60163.76451075 entropy T*S EENTRO = -0.02397045 eigenvalues EBANDS = -2574.52295095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.65976531 eV energy without entropy = -409.63579485 energy(sigma->0) = -409.65177516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10740 total energy-change (2. order) :-0.9375945E-01 (-0.2769994E-02) number of electron 674.0000008 magnetization 25.6134652 augmentation part 200.0168068 magnetization 19.5797210 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.707113 electrons x Angstroem Tr[quadrupol] -14397.560076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014628 eV added-field ion interaction 73.726111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59949E+00 rms(broyden)= 0.59949E+00 rms(prec ) = 0.68878E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7930 4.5124 2.3845 1.4043 1.4043 0.6749 0.6749 0.6864 0.6864 0.4617 0.5541 0.3825 0.3825 0.1239 0.3058 0.2732 0.2475 0.2318 0.1862 0.1941 0.0889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.36369270 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400047.74106812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.87174933 PAW double counting = 61779.55146701 -60156.16243931 entropy T*S EENTRO = -0.02470783 eigenvalues EBANDS = -2585.19331396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.75352476 eV energy without entropy = -409.72881693 energy(sigma->0) = -409.74528882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11408 total energy-change (2. order) :-0.6044041E-01 (-0.6099518E-03) number of electron 674.0000008 magnetization 25.7005093 augmentation part 200.0155403 magnetization 19.6603527 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.724570 electrons x Angstroem Tr[quadrupol] -14397.831238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015359 eV added-field ion interaction 82.031811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58894E+00 rms(broyden)= 0.58894E+00 rms(prec ) = 0.67177E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7623 4.5006 2.3827 1.3991 1.3991 0.5663 0.6749 0.6749 0.6927 0.6927 0.5533 0.3826 0.3826 0.1239 0.3069 0.2756 0.2483 0.2318 0.1862 0.1943 0.0703 0.0703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1435.66866146 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400047.64608233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.80110136 PAW double counting = 61779.84349280 -60156.45509927 entropy T*S EENTRO = -0.02512724 eigenvalues EBANDS = -2593.58200735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.81396517 eV energy without entropy = -409.78883792 energy(sigma->0) = -409.80558942 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10329 total energy-change (2. order) :-0.2077344E-01 (-0.1066476E-03) number of electron 674.0000008 magnetization 25.8545086 augmentation part 200.0215538 magnetization 19.7794720 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.730677 electrons x Angstroem Tr[quadrupol] -14397.835144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015619 eV added-field ion interaction 84.903193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60949E+00 rms(broyden)= 0.60949E+00 rms(prec ) = 0.70408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7583 4.5094 2.3982 1.4008 1.4008 0.8273 0.6766 0.6766 0.6873 0.6873 0.5596 0.3819 0.3819 0.2004 0.2004 0.3017 0.1239 0.2741 0.2452 0.2321 0.1863 0.1932 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1438.53978338 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400045.04505614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.78455116 PAW double counting = 61780.13020397 -60156.74779257 entropy T*S EENTRO = -0.02445656 eigenvalues EBANDS = -2599.05306727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.83473861 eV energy without entropy = -409.81028205 energy(sigma->0) = -409.82658642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10413 total energy-change (2. order) : 0.8344919E-01 (-0.1402691E-03) number of electron 674.0000008 magnetization 25.7382198 augmentation part 200.0287198 magnetization 19.6084475 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.737616 electrons x Angstroem Tr[quadrupol] -14397.754862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015917 eV added-field ion interaction 87.910259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64202E+00 rms(broyden)= 0.64202E+00 rms(prec ) = 0.75498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7335 4.5080 2.3999 1.4012 1.4012 0.8881 0.6767 0.6767 0.6866 0.6866 0.5589 0.3820 0.3820 0.2261 0.2261 0.1239 0.3025 0.2741 0.2461 0.2320 0.1863 0.1938 0.1058 0.1058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1441.54655160 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400040.97356850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.89343150 PAW double counting = 61777.68814753 -60154.28132008 entropy T*S EENTRO = -0.02364713 eigenvalues EBANDS = -2606.18197974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.75128942 eV energy without entropy = -409.72764229 energy(sigma->0) = -409.74340704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11526 total energy-change (2. order) : 0.2479182E+00 (-0.3137577E-03) number of electron 674.0000008 magnetization 23.4657113 augmentation part 200.0207384 magnetization 17.3336972 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.748899 electrons x Angstroem Tr[quadrupol] -14398.123011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016408 eV added-field ion interaction 89.255052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57174E+00 rms(broyden)= 0.57173E+00 rms(prec ) = 0.64486E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8568 4.8581 2.2566 1.9287 1.9287 1.3571 1.3571 0.6778 0.6778 0.7276 0.7276 0.5974 0.3915 0.3915 0.3933 0.3933 0.1239 0.3015 0.2541 0.2541 0.2311 0.1861 0.1973 0.1756 0.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1442.89085393 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400046.55989187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.07767975 PAW double counting = 61783.82334643 -60160.44082970 entropy T*S EENTRO = -0.02601698 eigenvalues EBANDS = -2601.84960824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.50337126 eV energy without entropy = -409.47735428 energy(sigma->0) = -409.49469893 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17920 total energy-change (2. order) :-0.2917916E+00 (-0.5280123E-01) number of electron 674.0000008 magnetization 21.9725727 augmentation part 199.9526271 magnetization 16.6592286 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.857639 electrons x Angstroem Tr[quadrupol] -14402.476733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021518 eV added-field ion interaction 102.214788 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93781E+00 rms(broyden)= 0.93777E+00 rms(prec ) = 0.12565E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8280 4.8659 2.2525 1.9779 1.9779 1.3580 1.3580 0.6778 0.6778 0.7303 0.7303 0.5952 0.3917 0.3917 0.3960 0.3960 0.1239 0.3018 0.2543 0.2543 0.2311 0.1861 0.1973 0.1755 0.1755 0.0229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1455.84547971 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400114.74430212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.50247156 PAW double counting = 61850.49017256 -60227.54171003 entropy T*S EENTRO = -0.00690729 eigenvalues EBANDS = -2546.92146263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.79516284 eV energy without entropy = -409.78825554 energy(sigma->0) = -409.79286041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17286 total energy-change (2. order) :-0.7921580E+00 (-0.8401767E-02) number of electron 674.0000008 magnetization 20.7012861 augmentation part 199.9237940 magnetization 15.6232424 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.798983 electrons x Angstroem Tr[quadrupol] -14402.675451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018676 eV added-field ion interaction 64.233893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11956E+01 rms(broyden)= 0.11956E+01 rms(prec ) = 0.16632E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8323 5.2813 2.2308 1.9977 1.9977 1.3759 1.3759 0.6801 0.6801 0.7096 0.7096 0.6230 0.3879 0.3879 0.3661 0.3661 0.2901 0.2901 0.1239 0.2946 0.2572 0.2484 0.2309 0.1861 0.1973 0.1763 0.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.86742706 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400148.37918777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.33345328 PAW double counting = 61872.94212546 -60250.24334572 entropy T*S EENTRO = -0.00110134 eigenvalues EBANDS = -2475.68778723 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.58732085 eV energy without entropy = -410.58621951 energy(sigma->0) = -410.58695374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15457 total energy-change (2. order) : 0.8073974E+00 (-0.4268339E-02) number of electron 674.0000008 magnetization 17.5575771 augmentation part 199.8877816 magnetization 12.8527055 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.696305 electrons x Angstroem Tr[quadrupol] -14402.687619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014184 eV added-field ion interaction 37.281543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12263E+01 rms(broyden)= 0.12263E+01 rms(prec ) = 0.17034E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8790 6.6894 2.1864 1.7948 1.7948 1.3168 1.3168 0.7984 0.7984 0.6712 0.6712 0.7345 0.6732 0.6732 0.3877 0.3877 0.3923 0.3923 0.2980 0.1239 0.2525 0.2454 0.2313 0.1861 0.1974 0.1761 0.1761 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.91956885 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400169.11699983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.33697145 PAW double counting = 61866.08329467 -60243.45704163 entropy T*S EENTRO = -0.00315233 eigenvalues EBANDS = -2428.12366004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.77992344 eV energy without entropy = -409.77677111 energy(sigma->0) = -409.77887266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17697 total energy-change (2. order) :-0.1760773E+01 (-0.4884663E-01) number of electron 674.0000008 magnetization 14.1959602 augmentation part 199.8439546 magnetization 10.3981183 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.490226 electrons x Angstroem Tr[quadrupol] -14404.668436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007031 eV added-field ion interaction 16.009090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13767E+01 rms(broyden)= 0.13767E+01 rms(prec ) = 0.19239E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9103 7.7303 2.1537 1.6258 1.6258 1.3009 1.3009 1.1982 1.1982 0.6709 0.6709 0.7368 0.6977 0.6977 0.3872 0.3872 0.4165 0.4165 0.3016 0.1239 0.2523 0.2523 0.1761 0.1761 0.2321 0.2152 0.1861 0.1972 0.1597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.65426895 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400210.37893009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.42002333 PAW double counting = 61820.38364667 -60197.70350333 entropy T*S EENTRO = 0.00258705 eigenvalues EBANDS = -2366.49988481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.54069682 eV energy without entropy = -411.54328388 energy(sigma->0) = -411.54155917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17907 total energy-change (2. order) :-0.8794953E+00 (-0.5595697E-01) number of electron 674.0000008 magnetization 11.1412742 augmentation part 199.8271726 magnetization 8.7874838 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.223820 electrons x Angstroem Tr[quadrupol] -14406.638185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001466 eV added-field ion interaction 6.641395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11918E+01 rms(broyden)= 0.11918E+01 rms(prec ) = 0.16410E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9398 8.7056 2.1419 1.8135 1.8135 1.4581 1.4581 1.1245 1.1245 0.6717 0.6717 0.7178 0.7178 0.6961 0.3870 0.3870 0.4269 0.4269 0.1239 0.2886 0.2823 0.2448 0.2347 0.2214 0.2214 0.1861 0.1973 0.1764 0.1764 0.1573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.29213938 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400235.63300883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.37331846 PAW double counting = 61765.95358143 -60143.27408368 entropy T*S EENTRO = 0.01137109 eigenvalues EBANDS = -2331.72460538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.42019211 eV energy without entropy = -412.43156320 energy(sigma->0) = -412.42398248 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17903 total energy-change (2. order) :-0.6467200E+00 (-0.2914481E-01) number of electron 674.0000008 magnetization 7.2902379 augmentation part 199.8291497 magnetization 5.8648314 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.067730 electrons x Angstroem Tr[quadrupol] -14408.381600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000134 eV added-field ion interaction -1.807681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88012E+00 rms(broyden)= 0.88011E+00 rms(prec ) = 0.11636E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0299 11.6085 2.1552 1.8895 1.8895 1.5239 1.5239 1.1024 1.1024 0.6767 0.6767 0.6929 0.6590 0.6590 0.5122 0.5122 0.3838 0.3838 0.3632 0.3632 0.2941 0.1239 0.2543 0.2398 0.2316 0.1762 0.1762 0.1973 0.1861 0.1831 0.1562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.84439432 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400255.59779355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.05520752 PAW double counting = 61719.27774089 -60096.66758101 entropy T*S EENTRO = 0.02041040 eigenvalues EBANDS = -2302.58038608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.06691210 eV energy without entropy = -413.08732250 energy(sigma->0) = -413.07371557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17692 total energy-change (2. order) :-0.1442657E+01 (-0.1975770E-01) number of electron 674.0000008 magnetization 4.6468287 augmentation part 199.8202673 magnetization 3.9421372 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.361697 electrons x Angstroem Tr[quadrupol] -14411.281167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003827 eV added-field ion interaction -9.653437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78662E+00 rms(broyden)= 0.78662E+00 rms(prec ) = 0.10055E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0889 13.9718 2.1250 1.8538 1.8538 1.4380 1.4380 1.1638 1.1638 0.7157 0.7157 0.7620 0.6542 0.6542 0.6180 0.6180 0.3861 0.3861 0.3837 0.3837 0.3036 0.1239 0.2611 0.2571 0.1762 0.1762 0.2344 0.2274 0.1861 0.1973 0.1748 0.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.99494539 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400295.88981026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.50330305 PAW double counting = 61680.85877764 -60058.37913944 entropy T*S EENTRO = 0.00655034 eigenvalues EBANDS = -2254.18529165 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.50956951 eV energy without entropy = -414.51611985 energy(sigma->0) = -414.51175296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17165 total energy-change (2. order) :-0.1496685E+01 (-0.1117205E-01) number of electron 674.0000008 magnetization 3.2928274 augmentation part 199.7600465 magnetization 3.2008148 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.492834 electrons x Angstroem Tr[quadrupol] -14413.855483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007106 eV added-field ion interaction -27.857739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99761E+00 rms(broyden)= 0.99760E+00 rms(prec ) = 0.13569E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1100 14.8890 2.0413 1.9859 1.9859 1.3083 1.3083 1.3469 1.3469 0.7832 0.7832 0.7676 0.6611 0.6611 0.6527 0.6527 0.3863 0.3863 0.4190 0.3547 0.3547 0.1239 0.2976 0.1762 0.1762 0.2492 0.2492 0.2311 0.2311 0.1861 0.1974 0.1729 0.1543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.78736505 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400342.06017711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71158600 PAW double counting = 61705.58941315 -60083.38718707 entropy T*S EENTRO = 0.00177556 eigenvalues EBANDS = -2190.23012536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00625439 eV energy without entropy = -416.00802994 energy(sigma->0) = -416.00684624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16910 total energy-change (2. order) :-0.4893714E+00 (-0.6649349E-02) number of electron 674.0000008 magnetization 1.4534778 augmentation part 199.7669686 magnetization 1.7017457 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.458737 electrons x Angstroem Tr[quadrupol] -14414.628317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006156 eV added-field ion interaction -32.773873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11590E+01 rms(broyden)= 0.11590E+01 rms(prec ) = 0.16194E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1365 16.1430 2.1664 2.1664 2.0001 1.2768 1.2768 1.3751 1.3751 0.8145 0.8145 0.6632 0.6632 0.7329 0.6758 0.6758 0.3868 0.3868 0.3965 0.3965 0.3422 0.3422 0.1239 0.2894 0.1762 0.1762 0.2552 0.2469 0.2326 0.2248 0.1861 0.1973 0.1726 0.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.87218061 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400353.71861055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68563241 PAW double counting = 61747.91109823 -60126.12356804 entropy T*S EENTRO = -0.00352246 eigenvalues EBANDS = -2173.69993136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49562576 eV energy without entropy = -416.49210330 energy(sigma->0) = -416.49445160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15793 total energy-change (2. order) :-0.3758995E+00 (-0.3897499E-02) number of electron 674.0000008 magnetization -1.3384270 augmentation part 199.7979557 magnetization -0.5813355 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.501249 electrons x Angstroem Tr[quadrupol] -14415.438502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007350 eV added-field ion interaction -40.297718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12328E+01 rms(broyden)= 0.12328E+01 rms(prec ) = 0.17339E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2173 19.0373 2.3349 2.3349 1.9607 1.2781 1.2781 1.3256 1.3256 0.9343 0.9343 0.6714 0.6714 0.7183 0.7183 0.6968 0.5225 0.5225 0.3852 0.3852 0.3624 0.3624 0.1239 0.2980 0.1762 0.1762 0.2546 0.2546 0.2330 0.2275 0.1972 0.1861 0.1764 0.1709 0.1543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.34714157 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400362.22219653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.48168427 PAW double counting = 61762.44020778 -60140.97283247 entropy T*S EENTRO = -0.00814817 eigenvalues EBANDS = -2157.51847711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87152526 eV energy without entropy = -416.86337709 energy(sigma->0) = -416.86880920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16121 total energy-change (2. order) :-0.3590881E+00 (-0.4484631E-02) number of electron 674.0000008 magnetization -3.7435644 augmentation part 199.8538328 magnetization -2.1442938 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.618619 electrons x Angstroem Tr[quadrupol] -14416.379817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011196 eV added-field ion interaction -47.887895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12397E+01 rms(broyden)= 0.12397E+01 rms(prec ) = 0.17392E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3016 22.2677 2.4411 2.4411 1.8889 1.2877 1.2877 1.2941 1.2941 1.1325 1.1325 0.7359 0.7359 0.6723 0.6723 0.7202 0.5602 0.5602 0.3858 0.3858 0.3793 0.3793 0.3172 0.1239 0.2856 0.1762 0.1762 0.2521 0.2407 0.2312 0.2312 0.1973 0.1861 0.1729 0.1537 0.1576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.75311902 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400367.53785608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.04561653 PAW double counting = 61754.97008891 -60133.76621340 entropy T*S EENTRO = -0.00594621 eigenvalues EBANDS = -2144.27051754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23061338 eV energy without entropy = -417.22466716 energy(sigma->0) = -417.22863130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16028 total energy-change (2. order) : 0.1033881E+00 (-0.4043816E-02) number of electron 674.0000008 magnetization -4.4987146 augmentation part 199.9208116 magnetization -2.2728261 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.692202 electrons x Angstroem Tr[quadrupol] -14416.848109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014017 eV added-field ion interaction -39.127096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11240E+01 rms(broyden)= 0.11240E+01 rms(prec ) = 0.15639E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3458 24.3367 2.4358 2.4358 1.8016 1.5703 1.5703 1.2882 1.2882 1.0953 1.0953 0.6719 0.6719 0.7020 0.7020 0.6892 0.6157 0.6157 0.4643 0.3860 0.3860 0.3678 0.3678 0.3180 0.1239 0.2768 0.1762 0.1762 0.2557 0.2345 0.2345 0.2305 0.1861 0.1974 0.1726 0.1561 0.1533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.51109665 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400351.88292360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.67833929 PAW double counting = 61743.51730822 -60122.44744308 entropy T*S EENTRO = 0.00494629 eigenvalues EBANDS = -2168.08964442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12722525 eV energy without entropy = -417.13217154 energy(sigma->0) = -417.12887402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15496 total energy-change (2. order) : 0.9051746E-01 (-0.2506799E-02) number of electron 674.0000008 magnetization -4.4263710 augmentation part 199.9600934 magnetization -2.1488426 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.636324 electrons x Angstroem Tr[quadrupol] -14415.976375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011846 eV added-field ion interaction -30.272923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10198E+01 rms(broyden)= 0.10198E+01 rms(prec ) = 0.14126E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 25.1632 2.2098 2.2098 1.8740 1.8740 1.7511 1.2861 1.2861 1.0868 1.0868 0.6889 0.6889 0.6445 0.6445 0.6967 0.6967 0.5585 0.5411 0.5411 0.3857 0.3857 0.3502 0.3502 0.1239 0.2962 0.1762 0.1762 0.2611 0.2574 0.2318 0.2306 0.2306 0.1861 0.1974 0.1726 0.1558 0.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.36744133 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400324.61788670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37955711 PAW double counting = 61745.94435549 -60124.90976006 entropy T*S EENTRO = 0.00776868 eigenvalues EBANDS = -2203.78927905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03670779 eV energy without entropy = -417.04447647 energy(sigma->0) = -417.03929735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15680 total energy-change (2. order) : 0.2395504E+00 (-0.2546253E-02) number of electron 674.0000008 magnetization -3.8336330 augmentation part 199.9762694 magnetization -1.8625927 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.606878 electrons x Angstroem Tr[quadrupol] -14415.053913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010775 eV added-field ion interaction -25.250652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86080E+00 rms(broyden)= 0.86080E+00 rms(prec ) = 0.11699E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3262 25.1895 2.0986 2.0986 1.9194 1.9194 1.8519 1.2859 1.2859 1.1003 1.1003 0.7468 0.7468 0.6961 0.6961 0.6722 0.6722 0.5773 0.5773 0.5658 0.3856 0.3856 0.3553 0.3553 0.1239 0.2987 0.1762 0.1762 0.2807 0.2525 0.2525 0.2305 0.2297 0.2297 0.1861 0.1974 0.1726 0.1557 0.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.39078317 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400299.28174924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.13080658 PAW double counting = 61741.94895569 -60120.88979408 entropy T*S EENTRO = 0.00818503 eigenvalues EBANDS = -2233.68543991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79715735 eV energy without entropy = -416.80534237 energy(sigma->0) = -416.79988569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14536 total energy-change (2. order) : 0.8141555E-01 (-0.1333270E-02) number of electron 674.0000008 magnetization -3.3119889 augmentation part 199.9808904 magnetization -1.6921334 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.626145 electrons x Angstroem Tr[quadrupol] -14413.888920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011470 eV added-field ion interaction -37.261402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75079E+00 rms(broyden)= 0.75078E+00 rms(prec ) = 0.99940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3002 25.0008 2.0594 2.0594 1.9401 1.8663 1.8663 1.2883 1.2883 1.1072 1.1072 0.8001 0.8001 0.7584 0.7584 0.6708 0.6708 0.5769 0.5769 0.5685 0.3856 0.3856 0.3491 0.3491 0.3286 0.3286 0.1239 0.2817 0.1762 0.1762 0.2565 0.2470 0.2324 0.2282 0.2282 0.1861 0.1974 0.1726 0.1557 0.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.37933813 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400284.53815220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.92959379 PAW double counting = 61732.96321244 -60111.85705557 entropy T*S EENTRO = 0.00816914 eigenvalues EBANDS = -2236.18194293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71574179 eV energy without entropy = -416.72391094 energy(sigma->0) = -416.71846484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11854 total energy-change (2. order) :-0.1059664E+00 (-0.4155299E-03) number of electron 674.0000008 magnetization -2.2524754 augmentation part 199.9827080 magnetization -0.6967620 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.599487 electrons x Angstroem Tr[quadrupol] -14413.648596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010514 eV added-field ion interaction -41.040896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78837E+00 rms(broyden)= 0.78837E+00 rms(prec ) = 0.10671E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2928 24.3824 2.1205 2.1205 1.9924 1.9534 1.9534 1.2975 1.2975 1.1064 1.1064 1.1172 1.1172 0.7650 0.7650 0.6693 0.6693 0.6103 0.6103 0.4944 0.4944 0.4919 0.3858 0.3858 0.3537 0.3537 0.1239 0.3004 0.1762 0.1762 0.2752 0.2543 0.2399 0.2322 0.2275 0.2275 0.1861 0.1974 0.1726 0.1557 0.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.60079970 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400284.32175299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.91590259 PAW double counting = 61728.07794434 -60106.95619579 entropy T*S EENTRO = 0.00774222 eigenvalues EBANDS = -2232.72724371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82170822 eV energy without entropy = -416.82945044 energy(sigma->0) = -416.82428896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13907 total energy-change (2. order) :-0.1020338E-01 (-0.1247042E-02) number of electron 674.0000008 magnetization -2.0947190 augmentation part 199.9893201 magnetization -0.7955952 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.510808 electrons x Angstroem Tr[quadrupol] -14412.698335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007633 eV added-field ion interaction -38.018084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80788E+00 rms(broyden)= 0.80788E+00 rms(prec ) = 0.11114E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2902 24.5920 2.2132 2.2132 2.1668 2.1668 1.8727 1.2978 1.2978 1.0927 1.0927 1.1112 1.1112 0.7614 0.7614 0.6674 0.6674 0.6488 0.6488 0.5387 0.5387 0.5477 0.3857 0.3857 0.3613 0.3613 0.1239 0.3069 0.2981 0.1762 0.1762 0.2678 0.2568 0.2376 0.2334 0.2265 0.2265 0.1861 0.1974 0.1726 0.1557 0.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.62649194 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400268.25896260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.93028244 PAW double counting = 61733.38808521 -60112.28316694 entropy T*S EENTRO = 0.00732524 eigenvalues EBANDS = -2251.82306230 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83191160 eV energy without entropy = -416.83923684 energy(sigma->0) = -416.83435334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12543 total energy-change (2. order) : 0.1623080E+00 (-0.5397418E-03) number of electron 674.0000008 magnetization -2.1766934 augmentation part 200.0049252 magnetization -0.9957909 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.467331 electrons x Angstroem Tr[quadrupol] -14412.231825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006389 eV added-field ion interaction -26.416165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74905E+00 rms(broyden)= 0.74905E+00 rms(prec ) = 0.10277E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2931 24.7821 2.3726 2.3726 2.3304 2.3304 1.8267 1.2970 1.2970 1.1143 1.1143 1.0847 1.0847 0.7951 0.7951 0.6671 0.6671 0.7268 0.7268 0.6026 0.5568 0.5568 0.3857 0.3857 0.3684 0.3684 0.3454 0.1239 0.3076 0.1762 0.1762 0.2756 0.2609 0.2543 0.1861 0.1974 0.2310 0.2310 0.2315 0.2226 0.1726 0.1557 0.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.22965515 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400249.07944943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.91209189 PAW double counting = 61737.27345216 -60116.21156352 entropy T*S EENTRO = 0.00828111 eigenvalues EBANDS = -2282.38316639 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66960361 eV energy without entropy = -416.67788473 energy(sigma->0) = -416.67236399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12724 total energy-change (2. order) : 0.2409589E-01 (-0.5960756E-03) number of electron 674.0000008 magnetization -2.0504270 augmentation part 200.0302359 magnetization -0.9321298 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.410304 electrons x Angstroem Tr[quadrupol] -14411.416010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004925 eV added-field ion interaction -19.520071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69360E+00 rms(broyden)= 0.69360E+00 rms(prec ) = 0.94852E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 24.6514 2.5644 2.5644 2.3512 2.3512 1.8767 1.2967 1.2967 1.1227 1.1227 1.0562 1.0562 0.8147 0.8147 0.7491 0.7491 0.6677 0.6677 0.6217 0.5559 0.5559 0.3857 0.3857 0.3870 0.3870 0.3447 0.3447 0.1239 0.2950 0.1762 0.1762 0.2755 0.2530 0.2530 0.1861 0.1974 0.2334 0.2334 0.2257 0.2257 0.1726 0.1557 0.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.12721393 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400227.35415250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.74524138 PAW double counting = 61735.38922705 -60114.35376517 entropy T*S EENTRO = 0.00928375 eigenvalues EBANDS = -2310.78965156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64550772 eV energy without entropy = -416.65479147 energy(sigma->0) = -416.64860231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12761 total energy-change (2. order) : 0.5130055E-01 (-0.5821575E-03) number of electron 674.0000008 magnetization -1.6324356 augmentation part 200.0501708 magnetization -0.6271362 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.371225 electrons x Angstroem Tr[quadrupol] -14410.652650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004032 eV added-field ion interaction -15.445716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61687E+00 rms(broyden)= 0.61687E+00 rms(prec ) = 0.83683E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2673 24.3046 2.7877 2.7877 2.3369 2.3369 1.9331 1.2966 1.2966 1.1251 1.1251 1.0184 1.0184 0.8517 0.8517 0.7668 0.7668 0.6686 0.6686 0.6011 0.5487 0.5487 0.5023 0.5023 0.3857 0.3857 0.3570 0.3570 0.1239 0.3027 0.3027 0.1762 0.1762 0.2710 0.2572 0.1861 0.1974 0.2479 0.2316 0.2290 0.2290 0.2196 0.1726 0.1557 0.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.20246253 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400207.54625836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.59543963 PAW double counting = 61728.62492260 -60107.56362356 entropy T*S EENTRO = 0.00990561 eigenvalues EBANDS = -2334.49815104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59420718 eV energy without entropy = -416.60411279 energy(sigma->0) = -416.59750905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13261 total energy-change (2. order) : 0.3068252E-01 (-0.7056423E-03) number of electron 674.0000008 magnetization -0.0514921 augmentation part 200.0646532 magnetization 0.7809282 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.333460 electrons x Angstroem Tr[quadrupol] -14409.610431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003253 eV added-field ion interaction -12.879506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52260E+00 rms(broyden)= 0.52260E+00 rms(prec ) = 0.70020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2552 23.0018 2.6821 2.6821 2.1795 2.1795 1.3609 1.3609 0.9872 0.9872 1.0103 1.0103 0.7799 0.7799 0.7439 0.7439 0.6627 0.6627 0.5544 0.5544 0.4578 0.4578 0.0614 0.3636 0.3636 0.3310 0.3050 0.1534 0.1534 0.1710 0.1710 0.2735 0.2648 0.1866 0.1919 0.2049 0.2375 0.2375 0.2271 0.2338 0.2377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.76945110 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400186.31028383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.42843619 PAW double counting = 61723.65000800 -60102.54166131 entropy T*S EENTRO = 0.00907380 eigenvalues EBANDS = -2358.14964401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56352465 eV energy without entropy = -416.57259846 energy(sigma->0) = -416.56654925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16908 total energy-change (2. order) : 0.5612174E-01 (-0.6309357E-02) number of electron 674.0000008 magnetization -0.3068638 augmentation part 200.1272447 magnetization 0.0294345 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.168099 electrons x Angstroem Tr[quadrupol] -14406.250286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000827 eV added-field ion interaction -5.991096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28882E+00 rms(broyden)= 0.28881E+00 rms(prec ) = 0.36914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2498 23.2651 2.8080 2.8080 2.3318 2.0899 1.4310 1.4310 0.9849 0.9849 0.9911 0.9911 0.8174 0.8174 0.7483 0.7483 0.6639 0.6639 0.5609 0.5609 0.4622 0.4622 0.0714 0.1914 0.1914 0.3594 0.3594 0.1527 0.1555 0.3081 0.2815 0.2815 0.2855 0.1726 0.1865 0.1972 0.2557 0.2190 0.2396 0.2396 0.2338 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.66028735 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400117.10002807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04212430 PAW double counting = 61739.06017809 -60118.09138555 entropy T*S EENTRO = 0.00299296 eigenvalues EBANDS = -2433.66266739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50740291 eV energy without entropy = -416.51039587 energy(sigma->0) = -416.50840056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11588 total energy-change (2. order) :-0.3116935E+00 (-0.3115450E-03) number of electron 674.0000008 magnetization -0.7357465 augmentation part 200.1359031 magnetization -0.3469972 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.153593 electrons x Angstroem Tr[quadrupol] -14406.209270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000690 eV added-field ion interaction -6.848893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33648E+00 rms(broyden)= 0.33648E+00 rms(prec ) = 0.45012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 23.8505 3.2847 3.2847 2.5355 1.8984 1.4232 1.4232 1.2426 1.2426 0.9796 0.9796 0.8625 0.8625 0.7140 0.7140 0.7075 0.7075 0.5415 0.5415 0.4989 0.4989 0.4656 0.4656 0.0537 0.3716 0.3501 0.3501 0.3054 0.1462 0.1527 0.1586 0.1723 0.1866 0.1943 0.2760 0.2618 0.2579 0.2502 0.2176 0.2335 0.2288 0.2288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.80262669 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400115.27748111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75336283 PAW double counting = 61742.19491729 -60121.31846386 entropy T*S EENTRO = 0.00302101 eigenvalues EBANDS = -2434.55817467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81909640 eV energy without entropy = -416.82211741 energy(sigma->0) = -416.82010341 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12649 total energy-change (2. order) :-0.8773792E-01 (-0.6566885E-03) number of electron 674.0000008 magnetization -0.6700154 augmentation part 200.1620248 magnetization -0.2500916 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.119616 electrons x Angstroem Tr[quadrupol] -14405.337024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000419 eV added-field ion interaction -5.333800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28597E+00 rms(broyden)= 0.28597E+00 rms(prec ) = 0.38133E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2846 23.7927 3.5107 3.5107 2.4946 1.9436 1.4177 1.4177 1.4019 1.4019 0.9958 0.9958 0.8467 0.8467 0.7534 0.7534 0.6799 0.6799 0.5559 0.5559 0.5603 0.4869 0.4869 0.0545 0.4185 0.3815 0.3815 0.3498 0.3091 0.1492 0.1525 0.1608 0.2986 0.1718 0.2764 0.1865 0.1934 0.2584 0.2496 0.2496 0.2161 0.2283 0.2283 0.2342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.31799110 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400094.46334154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55361813 PAW double counting = 61734.97669972 -60114.10854927 entropy T*S EENTRO = 0.00346402 eigenvalues EBANDS = -2456.76781188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90683432 eV energy without entropy = -416.91029834 energy(sigma->0) = -416.90798900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11317 total energy-change (2. order) :-0.1118623E+00 (-0.2506751E-03) number of electron 674.0000008 magnetization -0.5379892 augmentation part 200.1696335 magnetization -0.1632827 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.074752 electrons x Angstroem Tr[quadrupol] -14404.579223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000163 eV added-field ion interaction -3.333276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26718E+00 rms(broyden)= 0.26718E+00 rms(prec ) = 0.36198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2911 23.6345 3.8135 3.8135 2.3422 2.0058 1.4209 1.4209 1.7030 1.7030 1.0034 1.0034 0.8401 0.8401 0.7533 0.7533 0.6133 0.6133 0.6839 0.6839 0.4810 0.4810 0.5111 0.4410 0.4410 0.4721 0.0572 0.3652 0.3246 0.3246 0.3013 0.1525 0.1525 0.1651 0.1705 0.1865 0.1932 0.2739 0.2589 0.2526 0.2526 0.2160 0.2340 0.2283 0.2283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.31877035 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400079.41169856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40745529 PAW double counting = 61734.15881809 -60113.25632239 entropy T*S EENTRO = 0.00276420 eigenvalues EBANDS = -2473.81957900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01869660 eV energy without entropy = -417.02146080 energy(sigma->0) = -417.01961800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12381 total energy-change (2. order) :-0.9492653E-01 (-0.4846898E-03) number of electron 674.0000008 magnetization -0.3403630 augmentation part 200.1720953 magnetization -0.0523158 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.013132 electrons x Angstroem Tr[quadrupol] -14403.385975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.585577 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23402E+00 rms(broyden)= 0.23402E+00 rms(prec ) = 0.32210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1843 18.8150 2.8718 2.8718 1.4169 1.4169 2.0831 1.6937 1.6937 1.7937 0.8278 0.8278 0.8988 0.8988 0.6186 0.6186 0.6790 0.6289 0.6289 0.5664 0.4189 0.4189 0.0636 0.4321 0.3837 0.3837 0.3529 0.1522 0.1522 0.1572 0.2991 0.1733 0.1883 0.2874 0.2068 0.2624 0.2624 0.2228 0.2228 0.2303 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06662752 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400056.82574901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27368990 PAW double counting = 61732.58144927 -60111.58064371 entropy T*S EENTRO = 0.00226297 eigenvalues EBANDS = -2499.21235548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11362312 eV energy without entropy = -417.11588609 energy(sigma->0) = -417.11437745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12150 total energy-change (2. order) :-0.3921807E-01 (-0.4084658E-03) number of electron 674.0000008 magnetization -0.2893885 augmentation part 200.1785274 magnetization -0.0909973 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.021137 electrons x Angstroem Tr[quadrupol] -14402.465816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 0.942537 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18928E+00 rms(broyden)= 0.18928E+00 rms(prec ) = 0.25774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1829 18.5384 4.2049 2.6655 1.9375 1.9375 1.8090 1.8090 1.2294 1.2294 0.8590 0.8590 0.8920 0.8920 0.7002 0.7002 0.6077 0.6077 0.5515 0.5515 0.4410 0.4410 0.4333 0.4333 0.0805 0.3787 0.3471 0.1793 0.1793 0.1549 0.1549 0.1747 0.3093 0.3016 0.1977 0.2839 0.2209 0.2209 0.2422 0.2422 0.2394 0.2626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.59473341 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400038.96262273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19230906 PAW double counting = 61729.51727545 -60108.43598330 entropy T*S EENTRO = 0.00173083 eigenvalues EBANDS = -2518.64137933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15284120 eV energy without entropy = -417.15457203 energy(sigma->0) = -417.15341814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13232 total energy-change (2. order) :-0.1086224E+00 (-0.6466059E-03) number of electron 674.0000008 magnetization -0.1702113 augmentation part 200.1835967 magnetization -0.0193815 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.039285 electrons x Angstroem Tr[quadrupol] -14401.576012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction 1.400112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12216E+00 rms(broyden)= 0.12216E+00 rms(prec ) = 0.16062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2031 18.5886 5.4845 2.5888 1.9943 1.9943 1.8038 1.8038 1.2318 1.2318 0.8938 0.8938 0.8883 0.8883 0.8134 0.8134 0.6054 0.6054 0.5556 0.5350 0.5350 0.4060 0.4060 0.4351 0.0824 0.3740 0.3465 0.3465 0.3305 0.1936 0.1936 0.1549 0.1549 0.1748 0.2927 0.1966 0.2187 0.2187 0.2463 0.2463 0.2730 0.2524 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.05227661 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400022.12034517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04470386 PAW double counting = 61728.30809895 -60107.14012718 entropy T*S EENTRO = 0.00201692 eigenvalues EBANDS = -2535.98918297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26146358 eV energy without entropy = -417.26348050 energy(sigma->0) = -417.26213589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12778 total energy-change (2. order) :-0.1686773E+00 (-0.5754443E-03) number of electron 674.0000008 magnetization -0.1069549 augmentation part 200.1872914 magnetization -0.0130042 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.058305 electrons x Angstroem Tr[quadrupol] -14400.793861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000099 eV added-field ion interaction 2.251948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69454E-01 rms(broyden)= 0.69451E-01 rms(prec ) = 0.86130E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2145 18.5250 6.1248 2.5597 2.0820 2.0820 1.7992 1.7992 1.2388 1.2388 1.1957 0.8977 0.8977 0.8697 0.8697 0.6147 0.6147 0.5983 0.5983 0.6208 0.6208 0.4976 0.4976 0.4084 0.4084 0.0641 0.4139 0.3742 0.3471 0.3047 0.1549 0.1549 0.1691 0.1844 0.1844 0.1970 0.2890 0.2726 0.2726 0.2529 0.2529 0.2256 0.2256 0.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.90405807 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400006.94748659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84537799 PAW double counting = 61731.23208762 -60110.01449445 entropy T*S EENTRO = 0.00160207 eigenvalues EBANDS = -2552.03238103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43014092 eV energy without entropy = -417.43174299 energy(sigma->0) = -417.43067494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11939 total energy-change (2. order) :-0.1234670E+00 (-0.3806336E-03) number of electron 674.0000008 magnetization -0.0320396 augmentation part 200.1899058 magnetization 0.0366522 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.066246 electrons x Angstroem Tr[quadrupol] -14400.488065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000128 eV added-field ion interaction 3.151629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55923E-01 rms(broyden)= 0.55923E-01 rms(prec ) = 0.71555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2268 18.3809 6.9432 2.5008 2.5008 1.7964 1.7964 1.8376 1.2816 1.2816 1.2986 0.9821 0.9821 0.8510 0.8510 0.7470 0.7470 0.6305 0.6305 0.5666 0.5666 0.5809 0.4295 0.4295 0.4890 0.0479 0.4213 0.3747 0.3509 0.3377 0.3041 0.2886 0.1538 0.1560 0.1697 0.1738 0.1962 0.1962 0.2741 0.2688 0.2453 0.2453 0.2223 0.2223 0.2288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.80371060 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400000.20170379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70448515 PAW double counting = 61733.50295746 -60112.28613054 entropy T*S EENTRO = 0.00143512 eigenvalues EBANDS = -2559.65945737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55360797 eV energy without entropy = -417.55504309 energy(sigma->0) = -417.55408634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12043 total energy-change (2. order) :-0.6175040E-01 (-0.3795574E-03) number of electron 674.0000008 magnetization 0.0024162 augmentation part 200.1845083 magnetization 0.0568715 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.054051 electrons x Angstroem Tr[quadrupol] -14400.540512 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000085 eV added-field ion interaction 2.732703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54504E-01 rms(broyden)= 0.54504E-01 rms(prec ) = 0.72118E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1049 11.8079 7.7579 2.2710 2.2710 1.8956 1.8956 1.2853 1.2853 1.0413 1.0413 0.7702 0.7702 0.8502 0.8502 0.7183 0.5902 0.5902 0.4779 0.4779 0.3874 0.3874 0.0492 0.4327 0.3991 0.3712 0.3712 0.1538 0.1564 0.3030 0.2920 0.1717 0.2649 0.2649 0.1959 0.1959 0.2147 0.2147 0.2492 0.2391 0.2333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.38482701 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -400000.95460130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64843276 PAW double counting = 61736.90182256 -60115.68681964 entropy T*S EENTRO = 0.00143060 eigenvalues EBANDS = -2558.49154577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61535837 eV energy without entropy = -417.61678897 energy(sigma->0) = -417.61583524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11396 total energy-change (2. order) :-0.3933430E-01 (-0.1868791E-03) number of electron 674.0000008 magnetization 0.1213911 augmentation part 200.1826656 magnetization 0.1526871 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.051353 electrons x Angstroem Tr[quadrupol] -14400.400540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction 2.596305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47144E-01 rms(broyden)= 0.47143E-01 rms(prec ) = 0.64430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1281 11.3494 9.4550 2.3924 2.3924 1.9263 1.9263 1.2261 1.2261 1.0959 1.0959 0.7713 0.7713 0.8445 0.8445 0.6041 0.6041 0.6730 0.5464 0.5464 0.3858 0.3858 0.0503 0.4545 0.4265 0.3842 0.3842 0.3361 0.2891 0.2891 0.2918 0.1538 0.1563 0.1717 0.1873 0.2663 0.2014 0.2157 0.2157 0.2443 0.2332 0.2361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.24843744 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399998.20821153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60943650 PAW double counting = 61737.45087608 -60116.23048302 entropy T*S EENTRO = 0.00121890 eigenvalues EBANDS = -2561.10706245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65469267 eV energy without entropy = -417.65591157 energy(sigma->0) = -417.65509897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12182 total energy-change (2. order) :-0.4965932E-01 (-0.2613593E-03) number of electron 674.0000008 magnetization 0.0090961 augmentation part 200.1828230 magnetization 0.0124402 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.034584 electrons x Angstroem Tr[quadrupol] -14400.269312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000035 eV added-field ion interaction 2.058045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12554E-01 rms(broyden)= 0.12546E-01 rms(prec ) = 0.13850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1751 11.4119 11.4119 2.4623 2.4623 1.9771 1.9771 1.2366 1.2366 1.2326 1.0049 1.0049 0.7697 0.7697 0.8274 0.8274 0.6897 0.6202 0.6202 0.4902 0.4902 0.3935 0.3935 0.0472 0.4291 0.4182 0.3875 0.3415 0.3185 0.1538 0.1555 0.1709 0.1837 0.2919 0.1974 0.2757 0.2657 0.2657 0.2187 0.2187 0.2362 0.2362 0.2317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.71021928 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399995.61129184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54725006 PAW double counting = 61733.80232614 -60112.53964189 entropy T*S EENTRO = 0.00106966 eigenvalues EBANDS = -2563.19537881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70435200 eV energy without entropy = -417.70542166 energy(sigma->0) = -417.70470855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11696 total energy-change (2. order) :-0.6571761E-01 (-0.2074694E-03) number of electron 674.0000008 magnetization -0.0759345 augmentation part 200.1836838 magnetization -0.0597588 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.022408 electrons x Angstroem Tr[quadrupol] -14400.243219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 1.400359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96968E-02 rms(broyden)= 0.96959E-02 rms(prec ) = 0.11781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2107 12.2437 12.2437 2.6593 2.4965 1.9339 1.9339 1.2474 1.2474 1.6206 1.0579 1.0579 0.7566 0.7566 0.7887 0.7887 0.6942 0.6164 0.6164 0.5245 0.5245 0.4197 0.4197 0.0496 0.4480 0.3909 0.3909 0.3856 0.3402 0.1538 0.1553 0.3074 0.1711 0.1813 0.2939 0.1973 0.2792 0.2681 0.2617 0.2179 0.2179 0.2366 0.2366 0.2307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.05255428 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399994.48532883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47777274 PAW double counting = 61731.87726900 -60110.59567039 entropy T*S EENTRO = 0.00115561 eigenvalues EBANDS = -2563.67891743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77006961 eV energy without entropy = -417.77122522 energy(sigma->0) = -417.77045481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11370 total energy-change (2. order) :-0.5166881E-01 (-0.1017181E-03) number of electron 674.0000008 magnetization -0.0943190 augmentation part 200.1841730 magnetization -0.0651225 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.012290 electrons x Angstroem Tr[quadrupol] -14400.269907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.804737 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98314E-02 rms(broyden)= 0.98311E-02 rms(prec ) = 0.12103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2229 12.6039 12.6039 3.1658 2.2528 1.9163 1.9163 1.7303 1.2563 1.2563 1.0828 1.0828 0.7508 0.7508 0.8152 0.8152 0.7511 0.6162 0.6162 0.6776 0.4174 0.4174 0.4830 0.4830 0.0491 0.4284 0.4284 0.3896 0.3489 0.3197 0.1538 0.1557 0.1703 0.1798 0.2937 0.2813 0.2813 0.1979 0.2674 0.2609 0.2178 0.2178 0.2370 0.2370 0.2301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.45694267 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399994.48248063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42588730 PAW double counting = 61731.06762400 -60109.77354506 entropy T*S EENTRO = 0.00119001 eigenvalues EBANDS = -2563.09845210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82173841 eV energy without entropy = -417.82292842 energy(sigma->0) = -417.82213508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10377 total energy-change (2. order) :-0.2317090E-01 (-0.3208641E-04) number of electron 674.0000008 magnetization -0.0654962 augmentation part 200.1854312 magnetization -0.0337609 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.005321 electrons x Angstroem Tr[quadrupol] -14400.312582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.364283 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86165E-02 rms(broyden)= 0.86164E-02 rms(prec ) = 0.10782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0192 10.3965 4.4187 2.7564 2.7564 1.9398 1.9398 1.6942 0.7318 0.7318 0.9260 0.9260 0.7470 0.7470 0.8112 0.8112 0.6962 0.6962 0.7020 0.4616 0.4616 0.0483 0.4728 0.4728 0.4279 0.3839 0.1552 0.1530 0.1699 0.3410 0.1888 0.3123 0.2190 0.2296 0.2332 0.2332 0.2952 0.2743 0.2702 0.2702 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01649207 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399994.91356183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40094633 PAW double counting = 61730.46868612 -60109.16927508 entropy T*S EENTRO = 0.00119204 eigenvalues EBANDS = -2562.23048438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84490932 eV energy without entropy = -417.84610136 energy(sigma->0) = -417.84530666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9247 total energy-change (2. order) :-0.8174677E-02 (-0.1106874E-04) number of electron 674.0000008 magnetization -0.0324553 augmentation part 200.1864132 magnetization -0.0079070 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.001538 electrons x Angstroem Tr[quadrupol] -14400.353404 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.105324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91209E-02 rms(broyden)= 0.91208E-02 rms(prec ) = 0.12509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0161 10.3698 4.6889 2.7780 2.7780 1.9533 1.9533 1.8488 0.9458 0.9458 0.6885 0.6885 0.7383 0.7383 0.8064 0.8064 0.7398 0.7398 0.7069 0.0535 0.5243 0.5243 0.4282 0.4282 0.4467 0.3680 0.3680 0.1545 0.1545 0.1698 0.1843 0.3360 0.3119 0.2185 0.2297 0.2332 0.2332 0.2958 0.2678 0.2736 0.2711 0.2711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.54688542 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399995.46208987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39128513 PAW double counting = 61729.99836365 -60108.69611834 entropy T*S EENTRO = 0.00116906 eigenvalues EBANDS = -2561.21367445 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85308399 eV energy without entropy = -417.85425306 energy(sigma->0) = -417.85347368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8102 total energy-change (2. order) :-0.2805039E-02 (-0.4296049E-05) number of electron 674.0000008 magnetization -0.0128383 augmentation part 200.1864770 magnetization 0.0031511 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.003811 electrons x Angstroem Tr[quadrupol] -14400.361116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.260868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91248E-02 rms(broyden)= 0.91247E-02 rms(prec ) = 0.12614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0163 10.3468 4.8260 2.8812 2.8812 1.9540 1.9540 1.7915 0.7018 0.7018 0.9553 0.9553 1.0079 0.8141 0.8141 0.7218 0.7218 0.7190 0.7190 0.6960 0.0503 0.5216 0.4258 0.4258 0.4433 0.3798 0.3798 0.1530 0.1556 0.1703 0.1896 0.3251 0.3251 0.2232 0.2232 0.2335 0.2335 0.3048 0.2948 0.2770 0.2610 0.2610 0.2671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.39134089 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399995.52016923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38860285 PAW double counting = 61729.62456739 -60108.31647102 entropy T*S EENTRO = 0.00120152 eigenvalues EBANDS = -2561.00605683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85588903 eV energy without entropy = -417.85709055 energy(sigma->0) = -417.85628954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7899 total energy-change (2. order) :-0.1813262E-02 (-0.4512416E-05) number of electron 674.0000008 magnetization 0.0105820 augmentation part 200.1862604 magnetization 0.0217839 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.009221 electrons x Angstroem Tr[quadrupol] -14400.419110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.603762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74782E-02 rms(broyden)= 0.74781E-02 rms(prec ) = 0.10272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0245 10.2344 5.0348 2.9411 2.9411 1.9086 1.9086 1.8520 0.7965 0.7965 1.3772 0.9532 0.9532 0.7431 0.7431 0.8560 0.8560 0.7229 0.7229 0.7100 0.0456 0.4442 0.4442 0.5551 0.4654 0.4337 0.4337 0.1530 0.1554 0.1702 0.3581 0.3424 0.1896 0.2140 0.2140 0.2335 0.2335 0.2337 0.3013 0.2951 0.2764 0.2764 0.2651 0.2693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04844480 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399996.46042559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38705338 PAW double counting = 61729.65954578 -60108.35233233 entropy T*S EENTRO = 0.00117566 eigenvalues EBANDS = -2559.72225941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85770229 eV energy without entropy = -417.85887796 energy(sigma->0) = -417.85809418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6974 total energy-change (2. order) :-0.3230583E-03 (-0.1959369E-05) number of electron 674.0000008 magnetization 0.0116059 augmentation part 200.1865051 magnetization 0.0169444 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.013528 electrons x Angstroem Tr[quadrupol] -14400.449027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.845433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91099E-02 rms(broyden)= 0.91098E-02 rms(prec ) = 0.12890E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0352 10.2771 5.2734 2.9955 2.9955 1.9101 1.9101 1.7416 1.7416 0.8166 0.8166 0.9673 0.9673 0.7848 0.7848 0.8797 0.8797 0.7897 0.7897 0.7113 0.6390 0.0435 0.4391 0.4391 0.4633 0.4633 0.4378 0.3873 0.3873 0.1530 0.1556 0.1704 0.3349 0.1907 0.3078 0.2048 0.2148 0.2331 0.2331 0.2362 0.2954 0.2769 0.2769 0.2675 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.80677185 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399996.87410362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38636445 PAW double counting = 61729.52763712 -60108.21975883 entropy T*S EENTRO = 0.00118035 eigenvalues EBANDS = -2559.06721209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85802535 eV energy without entropy = -417.85920570 energy(sigma->0) = -417.85841880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) :-0.9892032E-03 (-0.1730871E-05) number of electron 674.0000008 magnetization 0.0017582 augmentation part 200.1860716 magnetization 0.0056591 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.017164 electrons x Angstroem Tr[quadrupol] -14400.491385 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -1.021433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75161E-02 rms(broyden)= 0.75161E-02 rms(prec ) = 0.10643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9029 4.5851 4.5851 3.1806 2.0479 2.0479 1.5705 1.5705 1.5221 1.0412 1.0412 1.0413 0.7991 0.7991 0.8571 0.8571 0.8145 0.6394 0.6394 0.5475 0.5475 0.0546 0.4881 0.4350 0.1540 0.1563 0.1809 0.3691 0.3691 0.1960 0.2144 0.2194 0.3183 0.3183 0.3142 0.2349 0.2491 0.2933 0.2651 0.2730 0.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.63076771 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399997.47504298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38618868 PAW double counting = 61729.90523595 -60108.59956400 entropy T*S EENTRO = 0.00118165 eigenvalues EBANDS = -2558.28887697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85901456 eV energy without entropy = -417.86019621 energy(sigma->0) = -417.85940844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8029 total energy-change (2. order) : 0.1860170E-03 (-0.3901725E-05) number of electron 674.0000008 magnetization 0.0068501 augmentation part 200.1847741 magnetization 0.0132627 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.022678 electrons x Angstroem Tr[quadrupol] -14400.599789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.281881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18769E-02 rms(broyden)= 0.18756E-02 rms(prec ) = 0.20962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9102 4.9828 4.9828 3.2059 1.9483 1.9483 1.6252 1.6252 1.5186 1.0510 1.0510 0.9956 0.8319 0.8319 0.9115 0.9115 0.8187 0.6627 0.6627 0.5221 0.5221 0.5245 0.0554 0.3879 0.3879 0.3839 0.1532 0.1562 0.3368 0.3368 0.1806 0.3174 0.1953 0.2168 0.2168 0.2348 0.2959 0.2485 0.2787 0.2742 0.2666 0.2618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.37031384 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399999.38187950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39086136 PAW double counting = 61730.54772934 -60109.24883050 entropy T*S EENTRO = 0.00120007 eigenvalues EBANDS = -2556.11931856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85882854 eV energy without entropy = -417.86002861 energy(sigma->0) = -417.85922856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6441 total energy-change (2. order) :-0.5747483E-03 (-0.5818494E-06) number of electron 674.0000008 magnetization 0.0105048 augmentation part 200.1848089 magnetization 0.0150638 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.023166 electrons x Angstroem Tr[quadrupol] -14400.596946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -1.240350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15873E-02 rms(broyden)= 0.15870E-02 rms(prec ) = 0.19797E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9131 5.1754 5.1754 3.2083 1.9282 1.9282 1.6438 1.6438 1.5623 1.1286 1.1286 0.9762 0.8968 0.8968 0.8405 0.8405 0.8001 0.6705 0.6705 0.5140 0.5140 0.5245 0.4251 0.4251 0.0565 0.4492 0.3616 0.3616 0.1557 0.1557 0.1773 0.1952 0.3177 0.2136 0.2230 0.2346 0.3048 0.2495 0.2897 0.2644 0.2644 0.2819 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.41184408 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399999.21768297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39025333 PAW double counting = 61730.51400627 -60109.21380423 entropy T*S EENTRO = 0.00120730 eigenvalues EBANDS = -2556.32632248 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85940329 eV energy without entropy = -417.86061058 energy(sigma->0) = -417.85980572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5713 total energy-change (2. order) :-0.4158124E-03 (-0.2697293E-06) number of electron 674.0000008 magnetization 0.0179366 augmentation part 200.1850166 magnetization 0.0208696 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.023777 electrons x Angstroem Tr[quadrupol] -14400.599122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -1.202114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12170E-02 rms(broyden)= 0.12167E-02 rms(prec ) = 0.15351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9444 6.7701 4.6218 3.2066 2.0046 2.0046 1.7530 1.7530 1.6139 1.1446 1.1446 0.9843 0.8931 0.8931 0.8987 0.8987 0.7609 0.5510 0.5510 0.6816 0.6816 0.0588 0.5496 0.5496 0.5111 0.5111 0.3836 0.1556 0.1545 0.3562 0.1766 0.1910 0.3242 0.3183 0.3018 0.2142 0.2233 0.2322 0.2445 0.2445 0.2643 0.2819 0.2758 0.2768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.45007952 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399999.11040560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38961038 PAW double counting = 61730.40006051 -60109.09926216 entropy T*S EENTRO = 0.00121250 eigenvalues EBANDS = -2556.47220966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85981910 eV energy without entropy = -417.86103160 energy(sigma->0) = -417.86022327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6691 total energy-change (2. order) :-0.9325765E-03 (-0.8917856E-06) number of electron 674.0000008 magnetization 0.0197479 augmentation part 200.1852238 magnetization 0.0195380 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.025130 electrons x Angstroem Tr[quadrupol] -14400.610321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -1.120585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76908E-03 rms(broyden)= 0.76848E-03 rms(prec ) = 0.80516E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9639 6.7994 5.2300 3.1450 2.0923 2.0923 1.9170 1.9170 1.6176 1.1663 1.1663 0.9192 0.9192 0.9906 0.8948 0.8948 0.8345 0.5653 0.5653 0.6604 0.6604 0.6404 0.6069 0.0535 0.5280 0.4729 0.4729 0.3792 0.3560 0.1556 0.1546 0.1768 0.3259 0.1899 0.3156 0.2139 0.2139 0.2330 0.2443 0.2443 0.2969 0.2818 0.2629 0.2757 0.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.53160656 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399998.98937102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38812494 PAW double counting = 61730.36478300 -60109.06372747 entropy T*S EENTRO = 0.00121884 eigenvalues EBANDS = -2556.67448193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86075168 eV energy without entropy = -417.86197052 energy(sigma->0) = -417.86115796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5573 total energy-change (2. order) :-0.6403418E-03 (-0.5572326E-06) number of electron 674.0000008 magnetization 0.0178933 augmentation part 200.1853996 magnetization 0.0162411 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.025892 electrons x Angstroem Tr[quadrupol] -14400.619086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.000052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82040E-03 rms(broyden)= 0.81986E-03 rms(prec ) = 0.96804E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9636 6.6302 4.7956 2.7383 2.3288 2.3288 1.5984 1.4717 1.3505 1.3505 0.9422 0.9422 1.0035 1.0035 0.7648 0.6710 0.6710 0.6674 0.6674 0.0536 0.5444 0.5007 0.4507 0.4507 0.4151 0.1541 0.3877 0.3605 0.1794 0.2118 0.2118 0.3203 0.2245 0.2392 0.2392 0.2966 0.2966 0.2576 0.2634 0.2791 0.2791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.65213798 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399998.85995633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38707366 PAW double counting = 61730.30955648 -60109.00849900 entropy T*S EENTRO = 0.00122248 eigenvalues EBANDS = -2556.92402270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86139202 eV energy without entropy = -417.86261450 energy(sigma->0) = -417.86179951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4976 total energy-change (2. order) :-0.3602440E-03 (-0.3058422E-06) number of electron 674.0000008 magnetization 0.0136103 augmentation part 200.1854049 magnetization 0.0118815 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.026516 electrons x Angstroem Tr[quadrupol] -14400.628819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -0.865929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64915E-03 rms(broyden)= 0.64850E-03 rms(prec ) = 0.69029E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9936 7.4425 4.8925 2.8228 2.3507 2.3507 2.1113 1.5383 1.3791 1.3791 1.1589 0.9490 0.9490 1.0101 0.7981 0.7362 0.6321 0.6321 0.6297 0.0562 0.5703 0.5062 0.4374 0.4374 0.4193 0.4150 0.1542 0.1792 0.3604 0.2070 0.2070 0.3370 0.2248 0.2392 0.2392 0.3203 0.2566 0.2633 0.2953 0.2953 0.2781 0.2781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.78626037 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399998.80408037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38647613 PAW double counting = 61730.29569588 -60108.99429669 entropy T*S EENTRO = 0.00122904 eigenvalues EBANDS = -2557.11413203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86175226 eV energy without entropy = -417.86298131 energy(sigma->0) = -417.86216194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5577 total energy-change (2. order) :-0.6770060E-03 (-0.6801983E-06) number of electron 674.0000008 magnetization 0.0083866 augmentation part 200.1855071 magnetization 0.0067251 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.027310 electrons x Angstroem Tr[quadrupol] -14400.633838 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -0.728873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62061E-03 rms(broyden)= 0.61994E-03 rms(prec ) = 0.72798E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0012 7.4501 4.8906 3.1475 2.8695 2.1484 2.1484 1.4227 1.4227 1.3568 1.3568 0.9165 0.9165 1.0015 0.7799 0.7799 0.6836 0.6836 0.6297 0.6297 0.0556 0.5512 0.4944 0.4398 0.4398 0.4151 0.1541 0.3734 0.3604 0.1785 0.2005 0.2005 0.3214 0.2283 0.2334 0.2429 0.2429 0.2967 0.2967 0.2868 0.2791 0.2625 0.2625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.92331508 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399998.62035545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38527478 PAW double counting = 61730.27146499 -60108.96986638 entropy T*S EENTRO = 0.00121726 eigenvalues EBANDS = -2557.43457495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86242927 eV energy without entropy = -417.86364653 energy(sigma->0) = -417.86283502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3566 total energy-change (2. order) :-0.2576338E-03 (-0.1765140E-06) number of electron 674.0000008 magnetization 0.0058840 augmentation part 200.1854994 magnetization 0.0052364 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.027809 electrons x Angstroem Tr[quadrupol] -14400.639102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -0.659222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64844E-03 rms(broyden)= 0.64781E-03 rms(prec ) = 0.86898E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0118 7.6836 4.8419 3.6619 2.8641 2.1180 2.1180 1.5931 1.5931 1.3136 1.3136 0.9236 0.9236 0.9971 0.7958 0.7958 0.7058 0.7058 0.6679 0.6679 0.0518 0.5479 0.5266 0.4443 0.4443 0.4424 0.1545 0.3819 0.1791 0.1975 0.1975 0.3635 0.3565 0.2264 0.2326 0.2436 0.2436 0.3150 0.2590 0.2643 0.2953 0.2953 0.2794 0.2817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.99296553 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399998.59501580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38477498 PAW double counting = 61730.27993711 -60108.97839225 entropy T*S EENTRO = 0.00121659 eigenvalues EBANDS = -2557.52926846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86268690 eV energy without entropy = -417.86390349 energy(sigma->0) = -417.86309243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3670 total energy-change (2. order) :-0.2337126E-03 (-0.1351039E-06) number of electron 674.0000008 magnetization 0.0029296 augmentation part 200.1854898 magnetization 0.0025492 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.028273 electrons x Angstroem Tr[quadrupol] -14400.645370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -0.585865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43638E-03 rms(broyden)= 0.43545E-03 rms(prec ) = 0.57454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0310 7.7840 4.7009 4.7009 2.8520 2.1563 2.1563 1.6184 1.6184 1.2879 1.2879 0.9479 0.9479 1.0004 1.0004 0.8006 0.7806 0.6894 0.6894 0.6555 0.0531 0.5594 0.5594 0.4562 0.4562 0.4871 0.4245 0.3830 0.1544 0.3630 0.1770 0.1827 0.1985 0.3303 0.3056 0.2288 0.2288 0.2429 0.2429 0.2528 0.2630 0.2941 0.2798 0.2798 0.2844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06632091 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399998.58831514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38443104 PAW double counting = 61730.26584152 -60108.96407287 entropy T*S EENTRO = 0.00121599 eigenvalues EBANDS = -2557.60943746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86292061 eV energy without entropy = -417.86413660 energy(sigma->0) = -417.86332594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3895 total energy-change (2. order) :-0.2280163E-03 (-0.1567527E-06) number of electron 674.0000008 magnetization 0.0006405 augmentation part 200.1854791 magnetization 0.0006938 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.028638 electrons x Angstroem Tr[quadrupol] -14400.646256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -0.593436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21929E-03 rms(broyden)= 0.21741E-03 rms(prec ) = 0.23848E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0343 7.9669 5.2770 2.5174 2.5174 1.8972 1.8972 1.9248 1.5476 1.1959 1.1959 1.1097 0.9560 0.9560 0.8668 0.7562 0.6842 0.6842 0.0506 0.6393 0.5600 0.5197 0.5197 0.4348 0.1743 0.1847 0.3880 0.3732 0.3732 0.3523 0.2040 0.2269 0.2269 0.3085 0.2410 0.2471 0.2596 0.2774 0.2774 0.2914 0.2904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.05875010 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399998.57160765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38409987 PAW double counting = 61730.27571220 -60108.97409946 entropy T*S EENTRO = 0.00121830 eigenvalues EBANDS = -2557.61831740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86314863 eV energy without entropy = -417.86436693 energy(sigma->0) = -417.86355473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.1400225E-03 (-0.1217153E-06) number of electron 674.0000008 magnetization 0.0008314 augmentation part 200.1854514 magnetization 0.0011974 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.028927 electrons x Angstroem Tr[quadrupol] -14400.645744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -0.599420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19248E-03 rms(broyden)= 0.19038E-03 rms(prec ) = 0.20668E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0558 8.2663 5.8580 2.6844 2.6844 1.9193 1.9193 2.0660 1.5409 1.2472 1.2472 1.1108 0.9370 0.8736 0.8736 0.8496 0.7017 0.7017 0.0505 0.6378 0.5601 0.5369 0.4831 0.4831 0.4138 0.1720 0.1845 0.3833 0.3761 0.3444 0.3444 0.2011 0.3078 0.2249 0.2249 0.2346 0.2471 0.2593 0.2773 0.2773 0.2912 0.2907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.05276552 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399998.54838512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38394114 PAW double counting = 61730.29622251 -60108.99474322 entropy T*S EENTRO = 0.00121605 eigenvalues EBANDS = -2557.63540094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86328865 eV energy without entropy = -417.86450470 energy(sigma->0) = -417.86369400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3248 total energy-change (2. order) :-0.7749773E-04 (-0.6992034E-07) number of electron 674.0000008 magnetization 0.0004246 augmentation part 200.1854363 magnetization 0.0005560 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.029063 electrons x Angstroem Tr[quadrupol] -14400.644755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -0.602238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15236E-03 rms(broyden)= 0.14969E-03 rms(prec ) = 0.18051E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0911 8.8446 6.6231 2.7390 2.7390 1.8489 1.8489 1.9910 1.5032 1.5032 1.4246 1.2906 1.0818 0.9712 0.9712 0.8032 0.6974 0.6974 0.0504 0.6422 0.5197 0.5197 0.5898 0.5528 0.4146 0.4005 0.3719 0.3719 0.1724 0.1839 0.1956 0.3446 0.2138 0.2296 0.2296 0.2468 0.3115 0.2594 0.2769 0.2769 0.2893 0.2910 0.2950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04994746 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399998.52308571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38382917 PAW double counting = 61730.28924142 -60108.98767869 entropy T*S EENTRO = 0.00121678 eigenvalues EBANDS = -2557.65793199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86336615 eV energy without entropy = -417.86458294 energy(sigma->0) = -417.86377175 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.4928764E-04 (-0.8328054E-07) number of electron 674.0000008 magnetization 0.0003450 augmentation part 200.1854122 magnetization 0.0004749 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.029110 electrons x Angstroem Tr[quadrupol] -14400.642502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -0.603211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83942E-04 rms(broyden)= 0.79010E-04 rms(prec ) = 0.89909E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1089 9.5309 6.6892 2.7642 2.7642 1.9872 1.8160 1.8160 1.7445 1.7445 1.3826 1.2909 1.1468 0.9613 0.9613 0.8296 0.7117 0.7117 0.0538 0.6451 0.6451 0.5910 0.5502 0.5066 0.5066 0.3989 0.3989 0.3793 0.3793 0.1723 0.1869 0.1869 0.3273 0.2134 0.2294 0.2294 0.3114 0.2460 0.2595 0.2930 0.2910 0.2775 0.2775 0.2749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04897391 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399998.49356051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38382775 PAW double counting = 61730.30189921 -60109.00046971 entropy T*S EENTRO = 0.00121630 eigenvalues EBANDS = -2557.68639778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86341544 eV energy without entropy = -417.86463173 energy(sigma->0) = -417.86382087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2757 total energy-change (2. order) :-0.2643177E-04 (-0.3507459E-07) number of electron 674.0000008 magnetization 0.0003188 augmentation part 200.1854085 magnetization 0.0003926 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.029135 electrons x Angstroem Tr[quadrupol] -14400.641233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -0.603731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64899E-04 rms(broyden)= 0.58389E-04 rms(prec ) = 0.69553E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1228 10.1273 6.6959 2.9777 2.4929 2.1365 2.1365 1.8007 1.8007 1.6232 1.3136 1.3136 1.2284 1.0289 0.9315 0.9315 0.7206 0.7206 0.7393 0.0548 0.6723 0.5189 0.5189 0.5779 0.5495 0.4943 0.1723 0.1860 0.1860 0.3963 0.3963 0.3784 0.3692 0.2144 0.2144 0.2326 0.3246 0.2459 0.3108 0.2601 0.2729 0.2778 0.2778 0.2923 0.2911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04845347 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399998.47974328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38384365 PAW double counting = 61730.29230781 -60108.99088468 entropy T*S EENTRO = 0.00121682 eigenvalues EBANDS = -2557.69973106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86344187 eV energy without entropy = -417.86465869 energy(sigma->0) = -417.86384748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2639 total energy-change (2. order) :-0.1490370E-04 (-0.2729614E-07) number of electron 674.0000008 magnetization 0.0002055 augmentation part 200.1854069 magnetization 0.0002368 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.029123 electrons x Angstroem Tr[quadrupol] -14400.640170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -0.603481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66938E-04 rms(broyden)= 0.60649E-04 rms(prec ) = 0.83325E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1375 10.2688 6.4490 3.1598 2.6142 2.0830 1.7616 1.7193 1.1955 1.1205 1.1205 1.1375 0.9739 0.9739 0.9759 0.9759 0.0582 0.6759 0.6759 0.6096 0.5567 0.5567 0.5699 0.5314 0.3970 0.3970 0.3626 0.1786 0.1841 0.2000 0.2159 0.2159 0.2455 0.3256 0.3166 0.3048 0.2618 0.2723 0.2814 0.2910 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04870421 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399998.47017309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38385917 PAW double counting = 61730.28262220 -60108.98122675 entropy T*S EENTRO = 0.00121682 eigenvalues EBANDS = -2557.70955474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86345677 eV energy without entropy = -417.86467360 energy(sigma->0) = -417.86386238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 86) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2418 total energy-change (2. order) :-0.6906957E-05 (-0.1477981E-07) number of electron 674.0000008 magnetization 0.0002055 augmentation part 200.1854069 magnetization 0.0002368 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.029100 electrons x Angstroem Tr[quadrupol] -14400.635020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -0.689840 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.96234524 Ewald energy TEWEN = 350107.63046210 -Hartree energ DENC = -399998.46480021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38386657 PAW double counting = 61730.27702646 -60108.97566111 entropy T*S EENTRO = 0.00121739 eigenvalues EBANDS = -2557.62855343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86346368 eV energy without entropy = -417.86468107 energy(sigma->0) = -417.86386948 -------------------------------------------------------------------------------------------------------- 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 -73.8909 2 -73.8864 3 -73.8941 4 -73.8803 5 -73.8950 6 -73.8689 7 -73.8874 8 -73.8941 9 -73.8664 10 -73.8843 11 -73.8819 12 -73.8831 13 -73.8704 14 -73.8766 15 -73.8870 16 -73.8772 17 -74.3995 18 -74.3979 19 -74.4062 20 -74.3925 21 -74.3949 22 -74.3965 23 -74.3969 24 -74.3772 25 -74.4039 26 -74.4094 27 -74.3911 28 -74.3771 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VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.63980 E6 (eV) : -19.8931 E8 (eV) : -17.7467 % 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 385797.89621385027.11979************ -268.94732 185.17202 156.35971 Hartree395975.49167395355.79270************ -133.73319 140.35412 174.16909 E(xc) -2990.35639 -2990.90480 -3010.21819 -0.53601 0.16146 -0.17717 Local ************************799859.96782 377.65204 -320.85715 -335.52636 n-local 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-.179E+01 0.483E-05 0.913E-04 -.111E-02 ----------------------------------------------------------------------------------------------- -.282E+02 0.517E+01 0.177E+02 -.455E-12 -.142E-12 -.250E-11 0.282E+02 -.517E+01 -.179E+02 0.997E-04 0.191E-03 0.161E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05621 6.38914 29.04951 -0.000467 0.000861 -0.051658 9.67140 8.78780 29.04700 0.001125 -0.002797 -0.046902 8.28662 6.38958 29.04829 0.000437 0.000110 -0.059513 6.89949 8.79015 29.04334 -0.000186 -0.000339 -0.061797 12.44331 3.98761 0.00461 -0.001378 -0.001542 -0.045552 11.05735 1.58880 29.04891 -0.005675 -0.002082 -0.060166 9.67217 3.98721 29.04629 -0.000480 -0.002729 -0.061729 2.74286 1.58912 0.00647 -0.002232 -0.001062 -0.046927 15.21330 8.79043 29.04335 0.000724 0.005736 -0.056734 13.82725 6.38845 29.05111 -0.000474 0.004539 -0.048796 12.44258 8.78842 29.04595 0.000585 0.000169 -0.057737 5.51282 6.38933 29.04715 0.002843 0.001639 -0.053798 8.28629 1.58613 29.04777 0.005840 -0.001206 -0.061082 6.89937 3.98667 29.04693 0.003830 -0.000242 -0.047830 5.51282 1.58644 0.00298 0.004042 -0.002950 -0.049304 4.12624 3.98682 0.00445 0.001211 -0.000171 -0.057676 12.44329 7.18584 2.28536 -0.000574 -0.005130 0.048616 11.05982 4.78717 2.28640 0.004900 0.004890 0.040007 9.67306 7.18679 2.28786 0.001071 0.001168 0.051405 13.83299 4.78518 2.29922 0.015521 -0.009855 0.079890 11.05706 9.58678 2.28644 -0.006456 0.000346 0.047292 4.13052 2.39055 2.30483 -0.008540 0.015340 0.066480 8.28911 9.58943 2.28399 0.006603 0.002479 0.042832 12.45431 2.39168 2.29894 0.022870 0.013229 0.062751 8.28713 4.78590 2.27826 0.005789 0.009489 0.034505 6.90118 7.18911 2.27787 0.006613 0.002825 0.039836 5.51363 4.78614 2.28584 -0.017614 -0.005309 0.064678 15.21463 7.18537 2.27977 0.002360 -0.017046 0.051586 9.67504 2.38705 2.28501 0.007507 -0.005885 0.041576 13.82928 9.58956 2.28396 0.007224 0.006543 0.038289 6.89608 2.38794 2.28566 -0.015504 0.006649 0.046129 16.60349 9.59303 2.27911 0.001614 0.005611 0.037715 5.50517 3.18872 4.55953 -0.014794 -0.003739 -0.018861 4.13048 5.58376 4.55579 0.000831 0.007388 -0.004641 2.75927 3.19292 4.59149 0.007253 0.009806 0.013307 12.44268 5.58361 4.54946 0.000703 0.003321 0.008769 6.90237 0.78629 4.54359 0.003995 0.007354 0.000917 11.06147 7.98465 4.54445 0.003944 0.008150 0.000915 4.12809 0.78046 4.55170 0.000296 0.006638 0.007603 13.83399 7.98973 4.53492 0.001689 0.003811 0.005601 9.67493 5.57953 4.54355 0.002807 0.005307 -0.006639 8.29140 3.17742 4.52870 -0.002485 0.009909 0.007055 6.90693 5.59216 4.52615 -0.003278 0.000695 0.009391 11.06678 3.18016 4.54312 -0.005743 0.008286 0.007626 8.28610 7.98944 4.53851 0.000952 0.003977 0.001789 1.36093 0.79017 4.54468 -0.004366 0.002685 0.000997 5.51371 7.99690 4.52433 -0.002520 -0.001278 0.006928 9.67641 0.78665 4.54606 -0.001050 0.004534 0.000692 6.90764 3.98109 6.77976 0.013624 0.000222 -0.057678 5.51650 1.56259 6.84402 0.000747 0.018298 -0.008019 4.10753 3.98925 6.91068 0.015949 -0.006412 -0.005666 8.29007 1.57562 6.85192 -0.004849 0.022923 -0.004753 5.52626 6.41150 6.80885 -0.000310 -0.008777 0.010463 15.21753 8.78812 6.84347 -0.002006 0.008229 -0.015265 13.81650 6.40363 6.83455 0.000360 0.001797 -0.001529 12.44510 8.78244 6.84602 0.000802 0.008558 -0.012305 2.73718 1.56517 6.85877 -0.003742 0.004816 -0.008106 12.42358 3.98406 6.85697 -0.001702 0.004302 -0.012942 11.05875 1.57962 6.85129 -0.011299 0.007680 -0.013231 9.68108 3.98019 6.84111 -0.033883 0.013928 0.009740 9.67418 8.77831 6.84908 -0.004281 0.003726 -0.016561 8.29863 6.39003 6.84236 -0.024800 -0.022874 0.021127 6.90444 8.78477 6.84056 -0.004309 -0.000617 -0.015871 11.05632 6.38383 6.85065 -0.006429 0.008149 -0.016670 7.62475 3.47970 9.31542 -0.012036 -0.066709 -0.086485 7.52137 5.02186 9.15028 -0.014939 0.010755 -0.007932 5.27922 4.31330 9.33802 -0.001395 -0.044725 -0.013789 4.04929 5.28850 9.26890 -0.021361 -0.098383 -0.000894 7.02844 4.23811 9.49633 -0.006300 0.007696 -0.083613 4.29349 4.33950 9.21095 -0.086285 -0.037726 -0.086029 8.68681 4.33865 11.74886 -0.019167 0.130555 0.244143 6.54919 5.59466 12.15404 0.279800 -0.238009 -0.058527 7.25380 4.33165 11.98510 -0.083552 0.172478 0.272552 ----------------------------------------------------------------------------------- total drift: 0.000051 0.000150 0.001761 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.5032597355 eV energy without entropy= -455.5044771231 energy(sigma->0) = -455.50366553 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.376 0.215 7.202 7.793 2 0.375 0.215 7.203 7.793 3 0.375 0.215 7.202 7.793 4 0.375 0.214 7.204 7.793 5 0.376 0.215 7.202 7.793 6 0.376 0.214 7.205 7.794 7 0.375 0.215 7.203 7.793 8 0.376 0.215 7.202 7.793 9 0.375 0.214 7.205 7.793 10 0.375 0.215 7.203 7.793 11 0.375 0.214 7.203 7.793 12 0.375 0.214 7.203 7.792 13 0.375 0.214 7.204 7.793 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.202 7.793 16 0.376 0.215 7.202 7.793 17 0.366 0.274 7.197 7.837 18 0.366 0.274 7.198 7.837 19 0.366 0.274 7.197 7.837 20 0.365 0.273 7.198 7.836 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.366 0.274 7.198 7.837 24 0.365 0.273 7.200 7.838 25 0.366 0.274 7.197 7.838 26 0.366 0.275 7.197 7.838 27 0.365 0.274 7.198 7.837 28 0.365 0.273 7.200 7.838 29 0.366 0.274 7.196 7.836 30 0.365 0.273 7.196 7.835 31 0.365 0.273 7.201 7.839 32 0.366 0.274 7.196 7.835 33 0.366 0.274 7.196 7.836 34 0.365 0.272 7.199 7.835 35 0.366 0.274 7.191 7.831 36 0.365 0.272 7.198 7.835 37 0.365 0.272 7.199 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.837 41 0.365 0.272 7.198 7.835 42 0.366 0.274 7.197 7.837 43 0.367 0.275 7.198 7.839 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.365 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.372 0.224 7.214 7.811 50 0.374 0.212 7.210 7.797 51 0.353 0.229 7.178 7.760 52 0.376 0.215 7.206 7.796 53 0.377 0.216 7.214 7.807 54 0.376 0.216 7.201 7.792 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 0.375 0.213 7.206 7.794 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.204 7.798 61 0.376 0.216 7.200 7.792 62 0.378 0.218 7.206 7.802 63 0.376 0.217 7.199 7.792 64 0.376 0.216 7.200 7.792 65 1.155 0.625 0.350 2.131 66 1.146 0.625 0.345 2.116 67 1.145 0.682 0.341 2.167 68 1.165 0.621 0.347 2.133 69 0.147 0.641 0.000 0.789 70 0.148 0.638 0.000 0.785 71 0.155 0.623 0.000 0.778 72 0.155 0.622 0.000 0.777 73 0.522 0.693 0.110 1.326 -------------------------------------------------- tot 29.43 21.42 462.33 513.17 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): 7508.630 User time (sec): 6193.644 System time (sec): 1314.986 Elapsed time (sec): 7525.298 Maximum memory used (kb): 218136. Average memory used (kb): N/A Minor page faults: 584529 Major page faults: 9 Voluntary context switches: 3970