vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.25 14:41:00 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.665 0.665 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.415 0.915 1.000- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.80 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 2.80 19 2.80 4 0.165 0.915 0.999- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.80 26 2.80 23 2.81 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 2.80 20 2.81 6 0.915 0.165 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80 24 2.82 7 0.665 0.415 1.000- 6 2.77 5 2.77 13 2.77 14 2.77 1 2.77 3 2.77 25 2.80 29 2.80 18 2.80 8 0.165 0.166 0.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.914 0.916 1.000- 13 2.77 11 2.77 6 2.77 4 2.77 12 2.77 10 2.77 30 2.80 32 2.80 28 2.80 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 2.80 20 2.81 11 0.665 0.915 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 30 2.80 21 2.80 17 2.80 12 0.165 0.665 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.80 26 2.80 27 2.81 13 0.665 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.81 14 0.415 0.415 1.000- 15 2.77 7 2.77 13 2.77 16 2.77 12 2.77 3 2.77 25 2.80 31 2.80 27 2.80 15 0.415 0.165 1.000- 8 2.77 11 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.80 22 2.81 16 0.165 0.415 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80 22 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 36 2.77 28 2.77 21 2.77 20 2.78 30 2.78 10 2.80 1 2.80 11 2.80 18 0.748 0.499 0.079- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 29 2.77 24 2.77 25 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.749 0.079- 45 2.76 38 2.76 41 2.77 21 2.77 17 2.77 25 2.77 18 2.77 26 2.77 23 2.77 1 2.80 3 2.80 2 2.80 20 0.999 0.498 0.079- 36 2.76 34 2.76 24 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.78 35 2.79 16 2.80 5 2.81 10 2.81 21 0.498 0.998 0.079- 38 2.76 37 2.77 23 2.77 39 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.78 15 2.80 2 2.80 11 2.80 22 0.248 0.249 0.080- 33 2.75 39 2.76 24 2.76 20 2.76 27 2.76 31 2.77 23 2.77 21 2.78 35 2.78 16 2.81 8 2.81 15 2.81 23 0.248 0.999 0.079- 45 2.76 21 2.77 46 2.77 39 2.77 24 2.77 19 2.77 26 2.77 32 2.77 22 2.77 8 2.79 2 2.80 4 2.81 24 0.999 0.249 0.079- 44 2.75 46 2.75 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.79 8 2.80 5 2.80 6 2.82 25 0.498 0.499 0.079- 43 2.76 42 2.76 41 2.77 19 2.77 18 2.77 29 2.77 31 2.77 26 2.77 27 2.78 7 2.80 14 2.80 3 2.80 26 0.248 0.749 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77 27 2.78 3 2.79 12 2.80 4 2.80 27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.76 31 2.77 28 2.77 34 2.77 33 2.77 25 2.78 26 2.78 16 2.80 14 2.80 12 2.81 28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 34 2.78 32 2.78 10 2.79 12 2.80 9 2.80 29 0.748 0.249 0.079- 42 2.75 44 2.77 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.80 7 2.80 13 2.80 30 0.748 0.999 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 31 2.77 17 2.78 28 2.78 13 2.80 9 2.80 11 2.80 31 0.498 0.249 0.079- 42 2.75 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 33 2.78 29 2.78 15 2.79 14 2.80 13 2.81 32 0.998 0.999 0.079- 47 2.75 29 2.77 48 2.77 46 2.77 23 2.77 30 2.77 26 2.77 24 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.330 0.332 0.157- 49 2.74 35 2.74 22 2.75 34 2.76 27 2.77 39 2.77 31 2.78 37 2.78 43 2.78 42 2.79 50 2.80 51 2.85 34 0.082 0.582 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 36 2.77 40 2.78 43 2.78 53 2.78 28 2.78 47 2.78 55 2.80 51 2.84 35 0.083 0.333 0.158- 33 2.74 34 2.76 36 2.77 39 2.77 22 2.78 44 2.78 46 2.78 20 2.79 58 2.79 57 2.79 24 2.79 51 2.80 36 0.832 0.582 0.157- 20 2.76 18 2.77 41 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.81 37 0.582 0.082 0.156- 30 2.76 31 2.76 42 2.77 21 2.77 40 2.77 38 2.77 48 2.77 39 2.77 33 2.78 50 2.80 56 2.81 52 2.81 38 0.582 0.832 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.332 0.081 0.157- 22 2.76 45 2.76 46 2.77 23 2.77 21 2.77 38 2.77 33 2.77 35 2.77 37 2.77 50 2.79 61 2.80 57 2.80 40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 54 2.81 56 2.81 41 0.582 0.581 0.156- 18 2.76 19 2.77 36 2.77 43 2.77 25 2.77 42 2.77 44 2.77 38 2.78 45 2.78 60 2.80 62 2.80 64 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.75 49 2.76 48 2.76 25 2.76 37 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- 27 2.76 26 2.76 25 2.76 49 2.77 45 2.77 41 2.77 34 2.78 47 2.78 42 2.78 33 2.78 53 2.79 62 2.82 44 0.833 0.331 0.156- 24 2.75 46 2.76 29 2.77 18 2.77 48 2.77 36 2.77 41 2.77 42 2.78 35 2.78 58 2.80 60 2.80 59 2.81 45 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.76 43 2.77 26 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.81 62 2.81 46 0.082 0.082 0.156- 24 2.75 44 2.76 23 2.77 39 2.77 47 2.77 48 2.77 32 2.77 45 2.77 35 2.78 57 2.80 63 2.80 59 2.81 47 0.081 0.833 0.156- 32 2.75 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.78 54 2.81 63 2.81 48 0.832 0.082 0.156- 47 2.76 42 2.76 29 2.77 44 2.77 30 2.77 32 2.77 40 2.77 46 2.77 37 2.77 54 2.80 59 2.80 52 2.80 49 0.416 0.415 0.233- 66 2.66 65 2.68 33 2.74 42 2.76 43 2.77 60 2.77 52 2.77 62 2.78 50 2.79 53 2.80 51 2.80 50 0.416 0.163 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80 51 2.80 51 0.163 0.415 0.238- 68 2.69 67 2.71 58 2.77 55 2.78 57 2.79 35 2.80 49 2.80 50 2.80 53 2.81 34 2.84 33 2.85 52 0.666 0.164 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.165 0.668 0.234- 63 2.74 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 2.79 46 2.80 39 2.80 58 0.913 0.415 0.236- 60 2.75 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80 36 2.81 59 0.915 0.165 0.236- 54 2.76 58 2.76 57 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.666 0.415 0.236- 58 2.75 59 2.77 49 2.77 64 2.77 62 2.78 52 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80 45 2.81 62 0.416 0.665 0.236- 61 2.76 64 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80 45 2.81 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 0.320- 69 0.99 66 1.57 49 2.68 66 0.417 0.524 0.315- 69 1.00 65 1.57 67 2.36 49 2.66 67 0.252 0.449 0.321- 70 1.00 68 1.57 66 2.36 51 2.71 68 0.090 0.550 0.319- 70 0.99 67 1.57 51 2.69 69 0.413 0.441 0.327- 65 0.99 66 1.00 70 0.161 0.451 0.317- 68 0.99 67 1.00 71 0.558 0.453 0.405- 72 0.301 0.582 0.418- 73 0.428 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) 0.664515490 0.665440120 0.999742370 0.414729280 0.915227690 0.999670720 0.414695170 0.665478760 0.999676940 0.164568930 0.915493820 0.999499980 0.914689700 0.415299120 0.000018460 0.914568230 0.165457270 0.999696060 0.664775880 0.415247260 0.999601690 0.164635350 0.165500120 0.000078310 0.914410470 0.915579100 0.999515760 0.914472870 0.665402340 0.999805670 0.664629880 0.915318600 0.999601970 0.164534180 0.665466970 0.999654920 0.664853750 0.165188570 0.999654280 0.414730010 0.415213560 0.999665290 0.414674430 0.165205160 0.999951190 0.164575130 0.415229280 0.999976540 0.748162710 0.748361990 0.078811680 0.748286050 0.498632610 0.078821450 0.498231990 0.748518820 0.078905920 0.998673620 0.498290070 0.079382780 0.498029490 0.998469520 0.078844770 0.247937690 0.249121330 0.079534610 0.248326380 0.998763650 0.078747020 0.998913210 0.249217930 0.079320700 0.498251960 0.498543520 0.078524700 0.248134660 0.748774940 0.078527550 0.247959690 0.498431370 0.078877250 0.998231640 0.748203230 0.078628900 0.748441470 0.248559480 0.078777900 0.748010050 0.998816580 0.078732120 0.497502270 0.248768360 0.078814280 0.998011900 0.999167930 0.078564160 0.330399410 0.332074510 0.156880350 0.081760160 0.581616730 0.156794510 0.082623810 0.332634640 0.158075370 0.831516530 0.581566780 0.156617000 0.581627950 0.081961840 0.156391710 0.581904830 0.831679140 0.156421410 0.331674880 0.081348960 0.156690440 0.831715100 0.832166930 0.156108000 0.582094100 0.581160360 0.156368160 0.582331250 0.331022820 0.155899520 0.331746120 0.582430780 0.155819080 0.832500530 0.331292210 0.156395710 0.331322770 0.832138950 0.156220130 0.081560950 0.082322380 0.156429220 0.080870280 0.832867020 0.155748300 0.831790770 0.081973060 0.156476400 0.415847490 0.414633040 0.233186350 0.416128410 0.162912150 0.235548880 0.162912870 0.415418430 0.237846780 0.665548250 0.164313330 0.235830740 0.164618090 0.667677530 0.234396260 0.914881230 0.915357920 0.235508710 0.912732780 0.666955250 0.235242890 0.665134660 0.914769900 0.235604970 0.165333230 0.163057340 0.236054880 0.913068650 0.414981400 0.235978980 0.915083990 0.164588790 0.235783390 0.665603280 0.414666530 0.235502840 0.415403710 0.914296460 0.235697580 0.415660930 0.665315180 0.235578630 0.165263890 0.914929060 0.235406870 0.664722740 0.664952740 0.235751360 0.506858720 0.361614120 0.320395980 0.416709490 0.523582250 0.314865670 0.251861240 0.448791560 0.321391370 0.089744250 0.550308690 0.319054210 0.412829570 0.441147680 0.326733510 0.161042580 0.451001880 0.316762940 0.557701250 0.453257160 0.405071730 0.300912630 0.582449570 0.418273030 0.427957300 0.450695270 0.413351560 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) 0.66451549 0.66544012 0.99974237 0.41472928 0.91522769 0.99967072 0.41469517 0.66547876 0.99967694 0.16456893 0.91549382 0.99949998 0.91468970 0.41529912 0.00001846 0.91456823 0.16545727 0.99969606 0.66477588 0.41524726 0.99960169 0.16463535 0.16550012 0.00007831 0.91441047 0.91557910 0.99951576 0.91447287 0.66540234 0.99980567 0.66462988 0.91531860 0.99960197 0.16453418 0.66546697 0.99965492 0.66485375 0.16518857 0.99965428 0.41473001 0.41521356 0.99966529 0.41467443 0.16520516 0.99995119 0.16457513 0.41522928 0.99997654 0.74816271 0.74836199 0.07881168 0.74828605 0.49863261 0.07882145 0.49823199 0.74851882 0.07890592 0.99867362 0.49829007 0.07938278 0.49802949 0.99846952 0.07884477 0.24793769 0.24912133 0.07953461 0.24832638 0.99876365 0.07874702 0.99891321 0.24921793 0.07932070 0.49825196 0.49854352 0.07852470 0.24813466 0.74877494 0.07852755 0.24795969 0.49843137 0.07887725 0.99823164 0.74820323 0.07862890 0.74844147 0.24855948 0.07877790 0.74801005 0.99881658 0.07873212 0.49750227 0.24876836 0.07881428 0.99801190 0.99916793 0.07856416 0.33039941 0.33207451 0.15688035 0.08176016 0.58161673 0.15679451 0.08262381 0.33263464 0.15807537 0.83151653 0.58156678 0.15661700 0.58162795 0.08196184 0.15639171 0.58190483 0.83167914 0.15642141 0.33167488 0.08134896 0.15669044 0.83171510 0.83216693 0.15610800 0.58209410 0.58116036 0.15636816 0.58233125 0.33102282 0.15589952 0.33174612 0.58243078 0.15581908 0.83250053 0.33129221 0.15639571 0.33132277 0.83213895 0.15622013 0.08156095 0.08232238 0.15642922 0.08087028 0.83286702 0.15574830 0.83179077 0.08197306 0.15647640 0.41584749 0.41463304 0.23318635 0.41612841 0.16291215 0.23554888 0.16291287 0.41541843 0.23784678 0.66554825 0.16431333 0.23583074 0.16461809 0.66767753 0.23439626 0.91488123 0.91535792 0.23550871 0.91273278 0.66695525 0.23524289 0.66513466 0.91476990 0.23560497 0.16533323 0.16305734 0.23605488 0.91306865 0.41498140 0.23597898 0.91508399 0.16458879 0.23578339 0.66560328 0.41466653 0.23550284 0.41540371 0.91429646 0.23569758 0.41566093 0.66531518 0.23557863 0.16526389 0.91492906 0.23540687 0.66472274 0.66495274 0.23575136 0.50685872 0.36161412 0.32039598 0.41670949 0.52358225 0.31486567 0.25186124 0.44879156 0.32139137 0.08974425 0.55030869 0.31905421 0.41282957 0.44114768 0.32673351 0.16104258 0.45100188 0.31676294 0.55770125 0.45325716 0.40507173 0.30091263 0.58244957 0.41827303 0.42795730 0.45069527 0.41335156 position of ions in cartesian coordinates (Angst): 11.05625053 6.38924786 29.04492571 9.67158071 8.78759243 29.04284410 8.28673188 6.38961886 29.04302481 6.89955326 8.79014769 29.03788369 12.44326284 3.98750982 0.00053631 11.05693036 1.58864408 29.04358029 9.67220588 3.98701189 29.04083861 2.74273723 1.58905551 0.00227509 15.21344400 8.79096650 29.03834214 13.82729351 6.38888511 29.04676473 12.44270757 8.78846530 29.04084675 5.51315670 6.38950566 29.04238507 8.28688143 1.58606415 29.04236648 6.89978557 3.98668831 29.04268635 5.51326035 1.58622344 29.05099243 4.12643064 3.98683925 29.05172891 12.44331209 7.18542525 2.28966928 11.06031727 4.78763940 2.28995312 9.67322463 7.18693106 2.29240718 13.83444031 4.78435049 2.30626111 11.05656869 9.58684193 2.29063062 4.12985190 2.39194764 2.31067214 8.28976584 9.58966603 2.28779075 12.45637771 2.39287515 2.30445754 8.28772051 4.78678400 2.28133182 6.90184039 7.18939021 2.28141462 5.51213351 4.78570719 2.29157424 15.21492118 7.18390091 2.28435908 9.67577255 2.38655302 2.28868789 13.83000201 9.59017424 2.28735787 6.89479271 2.38855859 2.28974481 16.60369516 9.59354774 2.28247823 5.50394352 3.18842566 4.55775232 4.13062984 5.58441449 4.55525847 2.75998533 3.19380377 4.59247054 12.44282667 5.58393489 4.55010137 6.90280212 0.78695963 4.54355615 11.06189208 7.98539794 4.54441901 4.12820002 0.78107504 4.55223498 13.83421754 7.99008148 4.53531370 9.67525222 5.58003264 4.54287197 8.29125658 3.17832782 4.52925685 6.90671177 5.59223062 4.52691987 11.06635166 3.18091438 4.54367236 8.28626284 7.98981283 4.53857134 1.36060806 0.79042137 4.54464591 5.51355720 7.99680342 4.52486354 9.67639443 0.78706736 4.54601660 6.90895688 3.98111443 6.77462556 5.51666929 1.56420702 6.84326275 4.10904987 3.98865538 6.91002228 8.28972943 1.57766050 6.85145146 5.52634113 6.41073043 6.80977636 15.21743717 8.78884284 6.84209571 13.81660979 6.40379544 6.83437300 12.44526232 8.78319694 6.84489230 2.73693313 1.56560107 6.85796327 12.42352916 3.98445922 6.85575819 11.05783416 1.58030534 6.85007583 9.67815994 3.98143598 6.84192518 9.67389582 8.77865119 6.84758284 8.29653237 6.38804824 6.84412706 6.90412750 8.78472512 6.83913702 11.05584652 6.38456826 6.84914528 7.62408154 3.47205131 9.30827553 7.52246826 5.02719429 9.14760669 5.28021380 4.30908872 9.33719401 4.04559410 5.28380919 9.26929387 7.02248008 4.23569572 9.49239605 4.28556922 4.33031119 9.20272696 8.69578617 4.35196534 11.76831017 6.56496812 5.59241103 12.15183976 7.24312629 4.32736726 12.00885919 -------------------------------------------------------------------------------------------------------- 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 4708 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4215124E+04 (-0.2537939E+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 266, dipolmoment 0.000000 0.000000 -0.000156 electrons x Angstroem Tr[quadrupol] -14401.716466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010688 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64152164 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400445.01208069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.27628183 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00103137 eigenvalues EBANDS = 2462.84408935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.12410119 eV energy without entropy = 4215.12513256 energy(sigma->0) = 4215.12444498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4321189E+04 (-0.3927177E+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 266, dipolmoment 0.000000 0.000000 -0.000156 electrons x Angstroem Tr[quadrupol] -14401.716466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010688 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64152164 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400445.01208069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.27628183 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00158121 eigenvalues EBANDS = -1858.34439934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.06493734 eV energy without entropy = -106.06335613 energy(sigma->0) = -106.06441027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3213339E+03 (-0.3004265E+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 266, dipolmoment 0.000000 0.000000 -0.000156 electrons x Angstroem Tr[quadrupol] -14401.716466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010688 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64152164 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400445.01208069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.27628183 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01308981 eigenvalues EBANDS = -2179.69292675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.39879373 eV energy without entropy = -427.41188355 energy(sigma->0) = -427.40315700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10864 total energy-change (2. order) :-0.8481216E+01 (-0.8383920E+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 266, dipolmoment 0.000000 0.000000 -0.000156 electrons x Angstroem Tr[quadrupol] -14401.716466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010688 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64152164 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400445.01208069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.27628183 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01384999 eigenvalues EBANDS = -2188.17490267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.88000946 eV energy without entropy = -435.89385946 energy(sigma->0) = -435.88462613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11096 total energy-change (2. order) :-0.2796589E+00 (-0.2789394E+00) number of electron 674.0000009 magnetization 69.8749177 augmentation part 188.3416147 magnetization 53.6331585 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000156 electrons x Angstroem Tr[quadrupol] -14401.716466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99309E+01 rms(broyden)= 0.99305E+01 rms(prec ) = 0.10006E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64152164 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400445.01208069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.27628183 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01386293 eigenvalues EBANDS = -2188.45457454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.15966839 eV energy without entropy = -436.17353133 energy(sigma->0) = -436.16428937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.4762756E+02 (-0.1093866E+02) number of electron 674.0000009 magnetization 67.0907627 augmentation part 199.5104934 magnetization 50.7091047 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.795815 electrons x Angstroem Tr[quadrupol] -14388.591175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018528 eV added-field ion interaction 37.861739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72012E+01 rms(broyden)= 0.72005E+01 rms(prec ) = 0.76897E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9068 0.9068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.49542124 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399582.19379843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86826898 PAW double counting = 52054.39900702 -50346.27446207 entropy T*S EENTRO = 0.01634727 eigenvalues EBANDS = -2956.36629345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.53211271 eV energy without entropy = -388.54845997 energy(sigma->0) = -388.53756179 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11265 total energy-change (2. order) :-0.3789134E+03 (-0.4023948E+02) number of electron 674.0000008 magnetization 65.5201626 augmentation part 182.3419886 magnetization 46.7126350 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.305553 electrons x Angstroem Tr[quadrupol] -14403.516603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.163187 eV added-field ion interaction -243.553090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14295E+02 rms(broyden)= 0.14294E+02 rms(prec ) = 0.19149E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6171 1.0743 0.1600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1108.93593319 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400497.96945074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.59657189 PAW double counting = 55976.25493342 -54301.04562715 entropy T*S EENTRO = 0.00001515 eigenvalues EBANDS = -2095.74124149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -767.44546900 eV energy without entropy = -767.44548415 energy(sigma->0) = -767.44547405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10076 total energy-change (2. order) : 0.2699296E+03 (-0.1132540E+02) number of electron 674.0000009 magnetization 62.6965091 augmentation part 196.2092078 magnetization 50.1441938 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 2.436265 electrons x Angstroem Tr[quadrupol] -14406.657951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.173641 eV added-field ion interaction 86.832284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90352E+01 rms(broyden)= 0.90349E+01 rms(prec ) = 0.10314E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6366 1.4128 0.3412 0.1559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1440.31085260 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400207.92029822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.69023611 PAW double counting = 57914.53244105 -56263.70159146 entropy T*S EENTRO = 0.01409071 eigenvalues EBANDS = -2422.96497237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.51584485 eV energy without entropy = -497.52993557 energy(sigma->0) = -497.52054176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10183 total energy-change (2. order) : 0.9287808E+02 (-0.6813531E+01) number of electron 674.0000009 magnetization 60.2769367 augmentation part 200.9699828 magnetization 48.2926519 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.115272 electrons x Angstroem Tr[quadrupol] -14384.238736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000389 eV added-field ion interaction -4.796316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52377E+01 rms(broyden)= 0.52374E+01 rms(prec ) = 0.67721E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7125 1.7446 0.5923 0.3905 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.85550460 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399577.70400032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.16758540 PAW double counting = 60666.42025185 -59045.54376085 entropy T*S EENTRO = -0.00418277 eigenvalues EBANDS = -2843.35255558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.63776093 eV energy without entropy = -404.63357816 energy(sigma->0) = -404.63636667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) : 0.1303603E+02 (-0.4206847E+01) number of electron 674.0000009 magnetization 58.6987483 augmentation part 200.3675389 magnetization 43.2777189 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.865351 electrons x Angstroem Tr[quadrupol] -14402.714802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.101795 eV added-field ion interaction -66.484023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44257E+01 rms(broyden)= 0.44254E+01 rms(prec ) = 0.61035E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6855 1.9077 0.6364 0.3786 0.3786 0.1262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1287.06639190 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400048.95030229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.37387758 PAW double counting = 61262.61577660 -59636.17258258 entropy T*S EENTRO = -0.00709788 eigenvalues EBANDS = -2305.05119294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.60173288 eV energy without entropy = -391.59463500 energy(sigma->0) = -391.59936692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10253 total energy-change (2. order) : 0.4509454E+01 (-0.2217362E+01) number of electron 674.0000009 magnetization 56.9319306 augmentation part 199.8574228 magnetization 41.6336893 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.244670 electrons x Angstroem Tr[quadrupol] -14414.164447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001751 eV added-field ion interaction -9.450420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44693E+01 rms(broyden)= 0.44690E+01 rms(prec ) = 0.57859E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6793 2.2048 0.7232 0.4052 0.4052 0.1284 0.2087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.20003807 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400264.85163615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90015962 PAW double counting = 61750.24996162 -60125.58200326 entropy T*S EENTRO = -0.00352100 eigenvalues EBANDS = -2141.52867421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.09227858 eV energy without entropy = -387.08875758 energy(sigma->0) = -387.09110491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9970 total energy-change (2. order) : 0.1119735E+02 (-0.7638262E+00) number of electron 674.0000009 magnetization 56.0292620 augmentation part 200.6387741 magnetization 40.4926888 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.497301 electrons x Angstroem Tr[quadrupol] -14405.560390 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007235 eV added-field ion interaction 20.692103 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27273E+01 rms(broyden)= 0.27265E+01 rms(prec ) = 0.33976E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6364 2.0566 0.6485 0.6485 0.3684 0.3684 0.1276 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.33707771 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400071.32210905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.68694782 PAW double counting = 62495.39036837 -60879.83343083 entropy T*S EENTRO = -0.00472265 eigenvalues EBANDS = -2342.67245331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.89492521 eV energy without entropy = -375.89020256 energy(sigma->0) = -375.89335099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10139 total energy-change (2. order) : 0.3480870E+00 (-0.2884528E+00) number of electron 674.0000009 magnetization 55.3569549 augmentation part 200.9624128 magnetization 39.2411875 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.628474 electrons x Angstroem Tr[quadrupol] -14401.217236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011555 eV added-field ion interaction 18.649533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22742E+01 rms(broyden)= 0.22741E+01 rms(prec ) = 0.29347E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6001 2.0744 0.5524 0.5524 0.5352 0.3686 0.3686 0.1278 0.2213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.29018771 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399978.32790953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.19546096 PAW double counting = 62120.73733398 -60501.75568725 entropy T*S EENTRO = -0.00132293 eigenvalues EBANDS = -2436.20829783 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.54683816 eV energy without entropy = -375.54551522 energy(sigma->0) = -375.54639718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10149 total energy-change (2. order) : 0.3960482E+00 (-0.1292061E+00) number of electron 674.0000009 magnetization 53.9565167 augmentation part 200.9875006 magnetization 38.2815406 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.632065 electrons x Angstroem Tr[quadrupol] -14398.767413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011688 eV added-field ion interaction 24.413628 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14896E+01 rms(broyden)= 0.14895E+01 rms(prec ) = 0.17454E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6246 2.1353 0.7704 0.7704 0.6355 0.3716 0.3716 0.1278 0.2380 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.05414983 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399920.19323835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.16673954 PAW double counting = 62122.41948794 -60503.43463730 entropy T*S EENTRO = -0.01479102 eigenvalues EBANDS = -2497.67189731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.15078993 eV energy without entropy = -375.13599891 energy(sigma->0) = -375.14585959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10443 total energy-change (2. order) :-0.3344206E+01 (-0.1137091E+00) number of electron 674.0000009 magnetization 51.6905927 augmentation part 201.1005807 magnetization 35.7302579 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.661440 electrons x Angstroem Tr[quadrupol] -14393.843553 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012799 eV added-field ion interaction 19.627764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12831E+01 rms(broyden)= 0.12830E+01 rms(prec ) = 0.14619E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6284 2.0936 0.9038 0.9038 0.5461 0.5461 0.3682 0.3682 0.1278 0.2134 0.2134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.26717451 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399838.67381246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.02192872 PAW double counting = 62234.69165258 -60616.91925291 entropy T*S EENTRO = -0.00934651 eigenvalues EBANDS = -2573.39673643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.49499577 eV energy without entropy = -378.48564925 energy(sigma->0) = -378.49188026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10804 total energy-change (2. order) :-0.6151647E+01 (-0.1412850E+00) number of electron 674.0000009 magnetization 49.5643249 augmentation part 200.8328943 magnetization 34.7228615 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.688400 electrons x Angstroem Tr[quadrupol] -14393.152276 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013864 eV added-field ion interaction 18.373853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15943E+01 rms(broyden)= 0.15943E+01 rms(prec ) = 0.19697E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6336 1.7794 1.0873 1.0873 0.7041 0.7041 0.3491 0.3491 0.3551 0.1278 0.2361 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.01219929 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399848.26606792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.92538986 PAW double counting = 62202.97011910 -60583.67712023 entropy T*S EENTRO = -0.02051956 eigenvalues EBANDS = -2567.11403994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.64664268 eV energy without entropy = -384.62612312 energy(sigma->0) = -384.63980283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10699 total energy-change (2. order) :-0.2402702E+01 (-0.1164377E+00) number of electron 674.0000009 magnetization 47.3112989 augmentation part 200.4566159 magnetization 31.8286352 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.622973 electrons x Angstroem Tr[quadrupol] -14395.061876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011354 eV added-field ion interaction 16.627580 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10671E+01 rms(broyden)= 0.10670E+01 rms(prec ) = 0.13164E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6653 1.8129 1.8129 0.8660 0.7056 0.7056 0.5960 0.3520 0.3520 0.1278 0.2452 0.2206 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.26843569 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399907.19705115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.24512820 PAW double counting = 62075.70299105 -60453.72048064 entropy T*S EENTRO = -0.01030078 eigenvalues EBANDS = -2509.86146330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.04934421 eV energy without entropy = -387.03904343 energy(sigma->0) = -387.04591062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10771 total energy-change (2. order) :-0.3854899E+01 (-0.9576227E-01) number of electron 674.0000009 magnetization 44.6148443 augmentation part 200.2746291 magnetization 29.9047834 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.619587 electrons x Angstroem Tr[quadrupol] -14396.205741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011231 eV added-field ion interaction 16.537210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76383E+00 rms(broyden)= 0.76380E+00 rms(prec ) = 0.87508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6722 1.9666 1.9666 0.9649 0.6807 0.6807 0.6243 0.3617 0.3617 0.3622 0.1278 0.2383 0.2199 0.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.17818939 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399937.75891471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.29511866 PAW double counting = 62049.99103785 -60427.26845363 entropy T*S EENTRO = -0.00740724 eigenvalues EBANDS = -2480.85721061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.90424356 eV energy without entropy = -390.89683632 energy(sigma->0) = -390.90177448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.3693312E+01 (-0.7947334E-01) number of electron 674.0000009 magnetization 40.6515750 augmentation part 200.3288022 magnetization 26.7554480 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.688146 electrons x Angstroem Tr[quadrupol] -14395.959730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013854 eV added-field ion interaction 18.367076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62157E+00 rms(broyden)= 0.62155E+00 rms(prec ) = 0.68926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7207 2.1781 2.1781 0.7239 0.7239 0.9269 0.9269 0.6216 0.3584 0.3584 0.1278 0.3224 0.2369 0.2214 0.1853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.00543248 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399927.42942225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.54169017 PAW double counting = 62057.67485948 -60435.48639142 entropy T*S EENTRO = -0.01340487 eigenvalues EBANDS = -2493.41371545 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.59755512 eV energy without entropy = -394.58415026 energy(sigma->0) = -394.59308683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11817 total energy-change (2. order) :-0.4209895E+01 (-0.1558337E+00) number of electron 674.0000009 magnetization 37.1852200 augmentation part 200.4717535 magnetization 24.8263471 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.782181 electrons x Angstroem Tr[quadrupol] -14395.786406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017899 eV added-field ion interaction 37.213063 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66420E+00 rms(broyden)= 0.66419E+00 rms(prec ) = 0.72747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7328 2.4672 2.1331 1.0904 1.0904 0.7333 0.7333 0.4767 0.4767 0.3565 0.3565 0.1278 0.3112 0.2349 0.2190 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.84737401 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399898.07702510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.72160633 PAW double counting = 62014.80118359 -60393.16156887 entropy T*S EENTRO = -0.01801019 eigenvalues EBANDS = -2542.44440702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.80745051 eV energy without entropy = -398.78944032 energy(sigma->0) = -398.80144712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11561 total energy-change (2. order) :-0.2868957E+01 (-0.1181618E+00) number of electron 674.0000009 magnetization 34.3753145 augmentation part 200.4940548 magnetization 23.2862454 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.792990 electrons x Angstroem Tr[quadrupol] -14395.692757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018397 eV added-field ion interaction 40.093319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67113E+00 rms(broyden)= 0.67112E+00 rms(prec ) = 0.75184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7660 2.8447 2.1777 1.2542 1.2542 0.7050 0.7050 0.6019 0.6019 0.3563 0.3563 0.3622 0.1278 0.2668 0.2375 0.2202 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.72713196 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399886.13453669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.87279871 PAW double counting = 61956.43482026 -60334.81181657 entropy T*S EENTRO = -0.01672504 eigenvalues EBANDS = -2558.27147648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.67640710 eV energy without entropy = -401.65968206 energy(sigma->0) = -401.67083209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11376 total energy-change (2. order) :-0.2517430E+01 (-0.7577135E-01) number of electron 674.0000009 magnetization 29.9955293 augmentation part 200.3816721 magnetization 19.8768163 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.742122 electrons x Angstroem Tr[quadrupol] -14395.952738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016112 eV added-field ion interaction 35.307249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70077E+00 rms(broyden)= 0.70076E+00 rms(prec ) = 0.81173E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8374 3.9666 2.2408 1.4205 1.4205 0.7002 0.7002 0.6654 0.6654 0.4519 0.3572 0.3572 0.1278 0.2947 0.1847 0.2424 0.2167 0.2233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.94334693 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399893.03055497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.13267509 PAW double counting = 61895.81826065 -60273.87485738 entropy T*S EENTRO = -0.01356501 eigenvalues EBANDS = -2547.69253890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.19383685 eV energy without entropy = -404.18027184 energy(sigma->0) = -404.18931518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12280 total energy-change (2. order) :-0.3075291E+01 (-0.1295681E+00) number of electron 674.0000009 magnetization 25.9292944 augmentation part 200.2034357 magnetization 17.7160696 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.602792 electrons x Angstroem Tr[quadrupol] -14397.015810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010630 eV added-field ion interaction 26.879973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78351E+00 rms(broyden)= 0.78350E+00 rms(prec ) = 0.94502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9004 5.1946 2.3785 1.4809 1.4809 0.7108 0.7108 0.6899 0.6899 0.5880 0.3569 0.3569 0.1278 0.3156 0.2983 0.2343 0.2196 0.1855 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.52155286 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399915.32232370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.96756599 PAW double counting = 61798.62992822 -60176.20446253 entropy T*S EENTRO = -0.02385501 eigenvalues EBANDS = -2518.36092995 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.26912739 eV energy without entropy = -407.24527238 energy(sigma->0) = -407.26117572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12000 total energy-change (2. order) :-0.2035594E+01 (-0.8481355E-01) number of electron 674.0000009 magnetization 23.9237392 augmentation part 200.0934459 magnetization 17.6316322 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.420756 electrons x Angstroem Tr[quadrupol] -14398.828054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005179 eV added-field ion interaction 16.251784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76125E+00 rms(broyden)= 0.76124E+00 rms(prec ) = 0.90648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8650 5.3057 2.4074 1.4883 1.4883 0.7121 0.7121 0.6937 0.6937 0.5843 0.3569 0.3569 0.1278 0.3048 0.3048 0.2338 0.2195 0.1848 0.1848 0.0746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.89881429 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399946.51136287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.36269253 PAW double counting = 61702.54586775 -60079.78298071 entropy T*S EENTRO = -0.02316188 eigenvalues EBANDS = -2477.31798741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.30472156 eV energy without entropy = -409.28155968 energy(sigma->0) = -409.29700093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10979 total energy-change (2. order) :-0.7974999E+00 (-0.1907806E-01) number of electron 674.0000009 magnetization 23.5887295 augmentation part 200.0545010 magnetization 18.1385360 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.354339 electrons x Angstroem Tr[quadrupol] -14400.846349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003673 eV added-field ion interaction 28.487378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66284E+00 rms(broyden)= 0.66283E+00 rms(prec ) = 0.76788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8366 5.2840 2.4006 1.4852 1.4852 0.7125 0.7125 0.6950 0.6950 0.5971 0.3569 0.3569 0.2096 0.3086 0.3086 0.1278 0.2332 0.2194 0.1844 0.1844 0.1763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.13591479 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399964.34222018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.63694050 PAW double counting = 61651.31566823 -60028.34059811 entropy T*S EENTRO = -0.02295507 eigenvalues EBANDS = -2472.00836839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.10222150 eV energy without entropy = -410.07926642 energy(sigma->0) = -410.09456980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10882 total energy-change (2. order) :-0.4281104E+00 (-0.2145670E-02) number of electron 674.0000009 magnetization 22.8123585 augmentation part 200.0473408 magnetization 17.5253119 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.357501 electrons x Angstroem Tr[quadrupol] -14401.415488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003739 eV added-field ion interaction 35.141514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64612E+00 rms(broyden)= 0.64612E+00 rms(prec ) = 0.74158E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8392 5.3792 2.4117 1.4887 1.4887 0.7106 0.7106 0.6958 0.6958 0.6032 0.4628 0.4628 0.3569 0.3569 0.1278 0.3299 0.3002 0.2324 0.2211 0.2211 0.1850 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.78998426 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399967.68387372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.21652114 PAW double counting = 61645.56052011 -60022.56431964 entropy T*S EENTRO = -0.02302393 eigenvalues EBANDS = -2475.34953688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.53033193 eV energy without entropy = -410.50730800 energy(sigma->0) = -410.52265729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10622 total energy-change (2. order) :-0.4267498E+00 (-0.1967208E-02) number of electron 674.0000009 magnetization 21.0275524 augmentation part 200.0391736 magnetization 16.1174511 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.269544 electrons x Angstroem Tr[quadrupol] -14400.970580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002126 eV added-field ion interaction 17.649178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70363E+00 rms(broyden)= 0.70363E+00 rms(prec ) = 0.83039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8372 5.5065 2.4236 1.4941 1.4941 0.7066 0.7066 0.7100 0.7100 0.6962 0.6962 0.6104 0.3569 0.3569 0.3333 0.3003 0.1278 0.2323 0.2185 0.2185 0.1854 0.1817 0.1522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.29926221 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399972.57922926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.87580535 PAW double counting = 61631.83665269 -60008.81011081 entropy T*S EENTRO = -0.01861037 eigenvalues EBANDS = -2453.08424826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.95708171 eV energy without entropy = -410.93847133 energy(sigma->0) = -410.95087825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11907 total energy-change (2. order) :-0.2788242E+00 (-0.5829362E-02) number of electron 674.0000009 magnetization 20.4781417 augmentation part 200.0294980 magnetization 16.3844652 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.166814 electrons x Angstroem Tr[quadrupol] -14401.547342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000814 eV added-field ion interaction 7.438635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73308E+00 rms(broyden)= 0.73308E+00 rms(prec ) = 0.87435E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8007 5.4964 2.4231 1.4934 1.4934 0.6741 0.6741 0.7098 0.7098 0.6963 0.6963 0.6107 0.3569 0.3569 0.3340 0.3002 0.1278 0.2320 0.2195 0.2195 0.1855 0.1818 0.1603 0.0642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.09003020 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399983.27171202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.65174220 PAW double counting = 61603.99733129 -59980.94698564 entropy T*S EENTRO = -0.01407019 eigenvalues EBANDS = -2432.26563848 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23590589 eV energy without entropy = -411.22183570 energy(sigma->0) = -411.23121583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10400 total energy-change (2. order) : 0.6433998E-01 (-0.6667401E-03) number of electron 674.0000009 magnetization 21.1883637 augmentation part 200.0226185 magnetization 17.3388694 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.143883 electrons x Angstroem Tr[quadrupol] -14401.784659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000606 eV added-field ion interaction 4.698920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71872E+00 rms(broyden)= 0.71872E+00 rms(prec ) = 0.85259E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8254 5.5009 2.4187 1.4933 1.4933 1.0347 1.0347 0.7115 0.7115 0.6948 0.6948 0.6121 0.3543 0.3543 0.3569 0.3569 0.3379 0.1278 0.2994 0.2201 0.2332 0.2332 0.1850 0.1833 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.35052368 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399987.19000084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.70450310 PAW double counting = 61598.40046259 -59975.35212981 entropy T*S EENTRO = -0.01284864 eigenvalues EBANDS = -2425.59547273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.17156591 eV energy without entropy = -411.15871727 energy(sigma->0) = -411.16728303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10359 total energy-change (2. order) : 0.1298411E+00 (-0.4569341E-03) number of electron 674.0000009 magnetization 22.4886109 augmentation part 200.0361023 magnetization 18.2859194 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.165587 electrons x Angstroem Tr[quadrupol] -14401.381993 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000802 eV added-field ion interaction 5.407733 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73756E+00 rms(broyden)= 0.73756E+00 rms(prec ) = 0.88232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8655 5.4847 2.4257 1.9953 1.5016 1.5016 0.9279 0.9279 0.7102 0.7102 0.6908 0.6908 0.6092 0.3568 0.3568 0.3795 0.3795 0.1278 0.3348 0.2989 0.2371 0.2371 0.2199 0.1846 0.1838 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.05914008 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399981.92780138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.86611760 PAW double counting = 61602.79778785 -59979.75117981 entropy T*S EENTRO = -0.01444269 eigenvalues EBANDS = -2431.59474324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.04172485 eV energy without entropy = -411.02728216 energy(sigma->0) = -411.03691062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11633 total energy-change (2. order) : 0.2840354E+00 (-0.1437013E-02) number of electron 674.0000009 magnetization 22.7368572 augmentation part 200.0375360 magnetization 17.9354216 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.207210 electrons x Angstroem Tr[quadrupol] -14400.842287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001256 eV added-field ion interaction 6.767065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73444E+00 rms(broyden)= 0.73444E+00 rms(prec ) = 0.87526E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9002 5.4296 3.3310 2.4293 1.5092 1.5092 1.0416 1.0416 0.7115 0.7115 0.6862 0.6862 0.6078 0.4254 0.4254 0.3569 0.3569 0.3384 0.1278 0.2983 0.2372 0.2372 0.2199 0.1847 0.1837 0.1658 0.1540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.41801815 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399976.23159463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.18830599 PAW double counting = 61613.64126905 -59990.57537338 entropy T*S EENTRO = -0.01752577 eigenvalues EBANDS = -2438.70418562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.75768947 eV energy without entropy = -410.74016371 energy(sigma->0) = -410.75184755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.4762565E-01 (-0.1170931E-03) number of electron 674.0000009 magnetization 23.4975608 augmentation part 200.0369529 magnetization 18.5798619 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.214365 electrons x Angstroem Tr[quadrupol] -14400.769084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001344 eV added-field ion interaction 7.000726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72946E+00 rms(broyden)= 0.72946E+00 rms(prec ) = 0.86797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9935 5.9001 5.4815 2.4493 1.5279 1.5279 1.1995 1.1995 0.7136 0.7136 0.6866 0.6866 0.6080 0.4865 0.4865 0.3569 0.3569 0.3427 0.1278 0.2997 0.2471 0.2471 0.2342 0.2198 0.1907 0.1849 0.1828 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.65159132 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399975.63643608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.14526300 PAW double counting = 61616.06871267 -59992.99696491 entropy T*S EENTRO = -0.01812971 eigenvalues EBANDS = -2439.54274815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.80531513 eV energy without entropy = -410.78718542 energy(sigma->0) = -410.79927189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11724 total energy-change (2. order) : 0.4009244E-01 (-0.4316546E-03) number of electron 674.0000009 magnetization 26.8697541 augmentation part 200.0335559 magnetization 21.5695578 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.227214 electrons x Angstroem Tr[quadrupol] -14400.595892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001510 eV added-field ion interaction 7.420327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71696E+00 rms(broyden)= 0.71696E+00 rms(prec ) = 0.85068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1747 10.3675 5.9706 2.4640 1.5322 1.5322 1.3795 1.3795 0.7156 0.7156 0.7017 0.7017 0.6222 0.6222 0.6259 0.3569 0.3569 0.3750 0.3750 0.1278 0.2968 0.2798 0.2409 0.2355 0.2199 0.1845 0.1838 0.1672 0.1621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.07102687 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399974.66004715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.21701708 PAW double counting = 61620.94517428 -59997.85032185 entropy T*S EENTRO = -0.01991129 eigenvalues EBANDS = -2440.99155736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.76522269 eV energy without entropy = -410.74531140 energy(sigma->0) = -410.75858559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16641 total energy-change (2. order) : 0.8264352E-02 (-0.1115511E-01) number of electron 674.0000009 magnetization 32.4251695 augmentation part 200.0494359 magnetization 25.1760910 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.187959 electrons x Angstroem Tr[quadrupol] -14400.328766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001034 eV added-field ion interaction 5.016747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68658E+00 rms(broyden)= 0.68657E+00 rms(prec ) = 0.82635E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 14.7882 6.9751 2.2942 1.7227 1.7227 1.3856 1.3856 0.7149 0.7149 0.8338 0.8338 0.6853 0.6853 0.6473 0.4876 0.3569 0.3569 0.3791 0.1278 0.3228 0.2965 0.2464 0.2464 0.2351 0.2199 0.1845 0.1838 0.1668 0.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.66792269 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399976.16245492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.54225244 PAW double counting = 61623.56841392 -60000.35384902 entropy T*S EENTRO = -0.01854941 eigenvalues EBANDS = -2437.52409077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.75695833 eV energy without entropy = -410.73840893 energy(sigma->0) = -410.75077520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17896 total energy-change (2. order) :-0.6039060E+00 (-0.3576488E-01) number of electron 674.0000009 magnetization 36.6079226 augmentation part 200.0682252 magnetization 26.9179698 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.074947 electrons x Angstroem Tr[quadrupol] -14401.239477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000164 eV added-field ion interaction 4.907347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74315E+00 rms(broyden)= 0.74314E+00 rms(prec ) = 0.85356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 15.9147 6.9017 2.2965 1.7767 1.7767 1.3756 1.3756 0.7148 0.7148 0.8478 0.8478 0.6866 0.6866 0.6393 0.4753 0.3569 0.3569 0.3838 0.1278 0.3256 0.2967 0.2463 0.2463 0.2351 0.2199 0.1845 0.1839 0.1668 0.1636 0.0868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.55939236 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399992.19749916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.63443466 PAW double counting = 61654.60475378 -60031.50274760 entropy T*S EENTRO = -0.01535341 eigenvalues EBANDS = -2421.96724174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.36086436 eV energy without entropy = -411.34551095 energy(sigma->0) = -411.35574656 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16027 total energy-change (2. order) : 0.1634963E+00 (-0.6447601E-02) number of electron 674.0000009 magnetization 21.8411039 augmentation part 200.0519558 magnetization 11.5004362 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.141970 electrons x Angstroem Tr[quadrupol] -14400.869940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000590 eV added-field ion interaction 12.260950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88790E+00 rms(broyden)= 0.88790E+00 rms(prec ) = 0.96642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0965 8.3883 6.8830 2.1651 1.6712 1.6712 1.1161 1.3557 1.3557 0.7152 0.7152 0.7932 0.7932 0.7904 0.6433 0.6433 0.5204 0.3569 0.3569 0.3769 0.1278 0.3372 0.2983 0.2803 0.2199 0.2474 0.2344 0.2378 0.1845 0.1838 0.1667 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.91256998 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399986.74978636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.12941393 PAW double counting = 61684.07203012 -60060.97319019 entropy T*S EENTRO = 0.00018657 eigenvalues EBANDS = -2435.11198888 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.19736810 eV energy without entropy = -411.19755466 energy(sigma->0) = -411.19743028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17895 total energy-change (2. order) :-0.1101028E+01 (-0.6271789E-01) number of electron 674.0000009 magnetization 17.0759679 augmentation part 200.0111161 magnetization 11.5966725 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.075445 electrons x Angstroem Tr[quadrupol] -14404.378482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000167 eV added-field ion interaction -4.039549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59845E+00 rms(broyden)= 0.59841E+00 rms(prec ) = 0.65479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1235 9.7720 5.9285 1.7616 2.0817 1.9050 1.9050 1.2803 1.2803 0.9788 0.9788 0.7149 0.7149 0.6334 0.6334 0.5829 0.5829 0.5490 0.3569 0.3569 0.3669 0.1278 0.3130 0.2966 0.2536 0.2423 0.2350 0.2199 0.1845 0.1838 0.2022 0.1667 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.61249446 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400031.17639555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.97530067 PAW double counting = 61611.35063846 -59988.40995752 entropy T*S EENTRO = -0.02546198 eigenvalues EBANDS = -2373.14841132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.29839604 eV energy without entropy = -412.27293406 energy(sigma->0) = -412.28990872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17630 total energy-change (2. order) :-0.1784462E+01 (-0.2112608E-01) number of electron 674.0000009 magnetization 9.5727541 augmentation part 199.9170442 magnetization 6.2163080 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.256641 electrons x Angstroem Tr[quadrupol] -14407.667848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001927 eV added-field ion interaction -9.147071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56769E+00 rms(broyden)= 0.56767E+00 rms(prec ) = 0.58252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1661 11.9649 3.6936 3.6936 2.0618 1.9606 1.9606 1.2505 1.2505 1.1171 1.1171 0.7148 0.7148 0.6444 0.6444 0.5703 0.5703 0.5257 0.3569 0.3569 0.3583 0.3583 0.1278 0.3386 0.2966 0.2501 0.2430 0.2352 0.2199 0.1845 0.1838 0.1873 0.1667 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.50321145 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400076.15474310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12899574 PAW double counting = 61605.41656726 -59982.57429216 entropy T*S EENTRO = -0.01488715 eigenvalues EBANDS = -2322.91110648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.08285772 eV energy without entropy = -414.06797056 energy(sigma->0) = -414.07789533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17623 total energy-change (2. order) :-0.1528872E+01 (-0.2445196E-01) number of electron 674.0000009 magnetization 4.0058216 augmentation part 199.8968437 magnetization 2.4749324 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.513805 electrons x Angstroem Tr[quadrupol] -14411.876554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007723 eV added-field ion interaction -13.713819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53113E+00 rms(broyden)= 0.53111E+00 rms(prec ) = 0.65136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2350 15.1072 3.4710 3.4710 2.1178 2.1178 2.0446 1.2812 1.2812 1.1024 1.1024 0.7148 0.7148 0.6499 0.6499 0.5597 0.5597 0.5261 0.5261 0.3569 0.3569 0.3867 0.3410 0.1278 0.3034 0.2890 0.2526 0.2426 0.2352 0.2199 0.1844 0.1841 0.1832 0.1667 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.93066706 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400124.80729157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.67109162 PAW double counting = 61544.42525827 -59921.56401221 entropy T*S EENTRO = 0.01256507 eigenvalues EBANDS = -2269.80340490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61172992 eV energy without entropy = -415.62429499 energy(sigma->0) = -415.61591827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16605 total energy-change (2. order) : 0.1274080E+00 (-0.8275965E-02) number of electron 674.0000009 magnetization 3.3366136 augmentation part 199.9320224 magnetization 2.6669577 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.656056 electrons x Angstroem Tr[quadrupol] -14412.996774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012592 eV added-field ion interaction -37.084845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43344E+00 rms(broyden)= 0.43343E+00 rms(prec ) = 0.54936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2304 15.9055 3.3507 3.3507 2.2248 2.2248 1.9935 1.2971 1.2971 1.0832 1.0832 0.7148 0.7148 0.6441 0.6441 0.5914 0.4951 0.4951 0.4923 0.4923 0.3569 0.3569 0.1278 0.3499 0.3499 0.2994 0.2994 0.2199 0.2508 0.2351 0.2425 0.1845 0.1839 0.1834 0.1667 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.55477257 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400139.00060251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.64465098 PAW double counting = 61514.74457158 -59892.04570371 entropy T*S EENTRO = 0.00770353 eigenvalues EBANDS = -2231.91311111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48432195 eV energy without entropy = -415.49202547 energy(sigma->0) = -415.48688979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13321 total energy-change (2. order) :-0.5272981E-01 (-0.9644444E-03) number of electron 674.0000009 magnetization 4.1244931 augmentation part 199.9548941 magnetization 3.6366247 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.652031 electrons x Angstroem Tr[quadrupol] -14412.374548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012438 eV added-field ion interaction -46.584364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38688E+00 rms(broyden)= 0.38688E+00 rms(prec ) = 0.48443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2313 16.3112 3.3718 3.3718 2.2857 2.2857 1.8894 1.3342 1.3342 1.0789 1.0789 0.7150 0.7150 0.6557 0.6557 0.6278 0.6278 0.5865 0.5633 0.5633 0.3569 0.3569 0.3715 0.3715 0.1278 0.3117 0.2972 0.2199 0.2522 0.2522 0.2352 0.2416 0.1630 0.1667 0.1845 0.1840 0.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.05540841 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400133.37575267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.51267426 PAW double counting = 61526.83026123 -59904.27695285 entropy T*S EENTRO = 0.00686052 eigenvalues EBANDS = -2227.81294739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53705175 eV energy without entropy = -415.54391227 energy(sigma->0) = -415.53933859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14433 total energy-change (2. order) :-0.3166895E+00 (-0.1541831E-02) number of electron 674.0000009 magnetization 4.5454343 augmentation part 199.9834546 magnetization 3.9073603 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.625052 electrons x Angstroem Tr[quadrupol] -14411.512743 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011430 eV added-field ion interaction -50.251596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32183E+00 rms(broyden)= 0.32183E+00 rms(prec ) = 0.38805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2685 17.8371 3.3712 3.3712 2.3897 2.3897 1.5234 1.5234 1.5262 1.1013 1.1013 0.8716 0.8716 0.7152 0.7152 0.6042 0.6042 0.5934 0.5934 0.5764 0.4883 0.3569 0.3569 0.3733 0.3381 0.1278 0.3048 0.2936 0.2518 0.2426 0.2352 0.2199 0.1630 0.1667 0.1838 0.1838 0.1845 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.38918396 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400118.01144933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09888741 PAW double counting = 61558.87736063 -59936.55299045 entropy T*S EENTRO = 0.00643539 eigenvalues EBANDS = -2239.18456561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.85374126 eV energy without entropy = -415.86017665 energy(sigma->0) = -415.85588639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15600 total energy-change (2. order) :-0.5083076E+00 (-0.3053858E-02) number of electron 674.0000009 magnetization 3.2032025 augmentation part 200.0269705 magnetization 2.4483939 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.641398 electrons x Angstroem Tr[quadrupol] -14411.458209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012035 eV added-field ion interaction -32.428881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22953E+00 rms(broyden)= 0.22952E+00 rms(prec ) = 0.24812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3007 19.7419 3.1815 3.1815 2.4811 2.4811 1.7504 1.7504 1.3456 1.1957 1.1957 0.7151 0.7151 0.8108 0.8108 0.6409 0.6409 0.6103 0.6103 0.5897 0.5320 0.3569 0.3569 0.3791 0.3544 0.1278 0.3120 0.2942 0.2604 0.2519 0.2427 0.2351 0.2199 0.1845 0.1841 0.1835 0.1630 0.1667 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.21129303 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400093.16759306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.41385066 PAW double counting = 61604.12714211 -59982.19853587 entropy T*S EENTRO = 0.00605249 eigenvalues EBANDS = -2281.27765495 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36204886 eV energy without entropy = -416.36810135 energy(sigma->0) = -416.36406636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14524 total energy-change (2. order) :-0.4537449E+00 (-0.1796263E-02) number of electron 674.0000009 magnetization 1.4857621 augmentation part 200.0565377 magnetization 1.0034383 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.585818 electrons x Angstroem Tr[quadrupol] -14411.527651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010040 eV added-field ion interaction -20.879478 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18412E+00 rms(broyden)= 0.18412E+00 rms(prec ) = 0.21405E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3361 21.7965 2.8987 2.8987 2.4321 2.4321 1.9956 1.9956 1.4316 1.2571 1.2571 0.7151 0.7151 0.7462 0.7462 0.7639 0.7639 0.6188 0.6188 0.5891 0.5071 0.5071 0.3569 0.3569 0.3690 0.3559 0.1278 0.3068 0.2955 0.2199 0.2351 0.2530 0.2530 0.2423 0.1844 0.1841 0.1834 0.1630 0.1667 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.76269139 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400077.67616951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82184139 PAW double counting = 61615.33701373 -59993.61181243 entropy T*S EENTRO = 0.00528857 eigenvalues EBANDS = -2307.97804366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81579378 eV energy without entropy = -416.82108235 energy(sigma->0) = -416.81755664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14500 total energy-change (2. order) :-0.1441000E+00 (-0.1554829E-02) number of electron 674.0000009 magnetization 0.7690911 augmentation part 200.0738569 magnetization 0.6369230 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.510035 electrons x Angstroem Tr[quadrupol] -14410.738683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007610 eV added-field ion interaction -28.830685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21736E+00 rms(broyden)= 0.21735E+00 rms(prec ) = 0.28648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 22.7287 2.7995 2.7995 2.5565 2.5565 2.0273 2.0273 1.5238 1.2626 1.2626 0.8597 0.8597 0.7151 0.7151 0.7330 0.7330 0.5867 0.5867 0.5615 0.5150 0.5150 0.3569 0.3569 0.4203 0.3688 0.1278 0.3231 0.3050 0.2932 0.2199 0.2525 0.2351 0.2436 0.2398 0.1845 0.1841 0.1834 0.1630 0.1667 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.81391484 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400064.02991466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60876106 PAW double counting = 61608.91396532 -59987.21140087 entropy T*S EENTRO = 0.00322606 eigenvalues EBANDS = -2313.58184222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95989374 eV energy without entropy = -416.96311980 energy(sigma->0) = -416.96096909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12492 total energy-change (2. order) : 0.1064573E+00 (-0.5575562E-03) number of electron 674.0000009 magnetization 0.7203850 augmentation part 200.0874882 magnetization 0.7490180 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.457292 electrons x Angstroem Tr[quadrupol] -14410.379503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006118 eV added-field ion interaction -19.027389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20887E+00 rms(broyden)= 0.20887E+00 rms(prec ) = 0.27776E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 23.0289 2.7853 2.7853 2.7657 2.7657 1.9829 1.9829 1.5518 1.2439 1.2439 0.9775 0.9775 0.7150 0.7150 0.7314 0.7314 0.5993 0.5993 0.5781 0.5781 0.5502 0.5502 0.3569 0.3569 0.3758 0.3538 0.1278 0.3208 0.2946 0.2921 0.2199 0.2522 0.2435 0.2350 0.2384 0.1845 0.1841 0.1834 0.1630 0.1667 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.61870260 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400046.28328477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64358273 PAW double counting = 61611.83046338 -59990.16256211 entropy T*S EENTRO = 0.00280771 eigenvalues EBANDS = -2341.02654267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85343639 eV energy without entropy = -416.85624411 energy(sigma->0) = -416.85437230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11994 total energy-change (2. order) :-0.5745498E-01 (-0.4419164E-03) number of electron 674.0000009 magnetization 0.7979197 augmentation part 200.1046730 magnetization 0.8555948 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.404143 electrons x Angstroem Tr[quadrupol] -14409.546091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004778 eV added-field ion interaction -13.198458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16907E+00 rms(broyden)= 0.16907E+00 rms(prec ) = 0.22201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 23.1483 2.9836 2.9836 2.7832 2.7832 1.9237 1.9237 1.6391 1.2681 1.2681 1.0837 1.0837 0.7152 0.7152 0.7321 0.7321 0.6436 0.6436 0.5979 0.5979 0.5575 0.5575 0.3569 0.3569 0.4150 0.3646 0.3501 0.1278 0.3051 0.2949 0.2766 0.2530 0.2199 0.2428 0.2350 0.2372 0.1845 0.1841 0.1834 0.1630 0.1667 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.44897353 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -400024.51347384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50307369 PAW double counting = 61621.15691929 -59999.54655879 entropy T*S EENTRO = 0.00234238 eigenvalues EBANDS = -2368.48556437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91089137 eV energy without entropy = -416.91323376 energy(sigma->0) = -416.91167217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13373 total energy-change (2. order) :-0.2066795E+00 (-0.1013853E-02) number of electron 674.0000009 magnetization 0.9153498 augmentation part 200.1275600 magnetization 0.9675823 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.313217 electrons x Angstroem Tr[quadrupol] -14407.905560 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002870 eV added-field ion interaction -9.294508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10714E+00 rms(broyden)= 0.10714E+00 rms(prec ) = 0.13497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3386 23.1439 3.1435 3.1435 2.7785 2.7785 2.0623 1.7283 1.7283 1.2901 1.2901 1.1668 1.1668 0.7151 0.7151 0.7322 0.7322 0.6521 0.6521 0.6127 0.6127 0.5876 0.5600 0.5600 0.3569 0.3569 0.3827 0.3630 0.1278 0.3234 0.3028 0.2959 0.2199 0.2611 0.2526 0.2430 0.2350 0.2367 0.1845 0.1841 0.1834 0.1630 0.1667 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.35483138 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399988.06731297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17424389 PAW double counting = 61633.66562484 -60012.11535286 entropy T*S EENTRO = 0.00213577 eigenvalues EBANDS = -2408.65513764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11757086 eV energy without entropy = -417.11970663 energy(sigma->0) = -417.11828279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12676 total energy-change (2. order) :-0.2016340E+00 (-0.6968099E-03) number of electron 674.0000009 magnetization 0.8284811 augmentation part 200.1455968 magnetization 0.8396352 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.229694 electrons x Angstroem Tr[quadrupol] -14406.310775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001543 eV added-field ion interaction -9.557282 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68997E-01 rms(broyden)= 0.68994E-01 rms(prec ) = 0.81375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3383 23.1432 3.3369 3.3369 2.7688 2.7688 2.5246 1.6025 1.6025 1.3040 1.3040 1.2381 1.2381 0.7150 0.7150 0.6550 0.6550 0.7394 0.7394 0.6425 0.6425 0.6094 0.6094 0.5200 0.5200 0.3569 0.3569 0.3697 0.3479 0.1278 0.3153 0.2973 0.2905 0.2199 0.2558 0.2515 0.2427 0.2349 0.2355 0.1845 0.1841 0.1834 0.1630 0.1667 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.09338440 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399956.26485782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88413191 PAW double counting = 61639.25447691 -60017.72086352 entropy T*S EENTRO = 0.00139900 eigenvalues EBANDS = -2440.09027251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31920490 eV energy without entropy = -417.32060390 energy(sigma->0) = -417.31967124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12407 total energy-change (2. order) :-0.1043991E+00 (-0.5922952E-03) number of electron 674.0000009 magnetization 0.3902529 augmentation part 200.1640544 magnetization 0.3841159 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.134468 electrons x Angstroem Tr[quadrupol] -14404.808801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000529 eV added-field ion interaction -5.193836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45437E-01 rms(broyden)= 0.45433E-01 rms(prec ) = 0.50790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3494 23.3359 2.8472 2.8472 3.3325 2.6912 1.8246 1.3550 1.3550 1.3942 1.0225 1.0225 0.6791 0.6791 0.7273 0.7273 0.7008 0.7008 0.6070 0.6070 0.4269 0.3538 0.3538 0.3960 0.1161 0.3594 0.3594 0.3104 0.2917 0.2917 0.1629 0.1685 0.1728 0.1862 0.1834 0.1834 0.2264 0.2523 0.2360 0.2440 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.45784456 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399923.63205070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69689965 PAW double counting = 61639.26017288 -60017.72597049 entropy T*S EENTRO = 0.00122021 eigenvalues EBANDS = -2477.00511680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42360396 eV energy without entropy = -417.42482417 energy(sigma->0) = -417.42401070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12001 total energy-change (2. order) :-0.7323128E-01 (-0.4666494E-03) number of electron 674.0000009 magnetization 0.3112018 augmentation part 200.1811543 magnetization 0.3532902 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.067243 electrons x Angstroem Tr[quadrupol] -14403.591813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000132 eV added-field ion interaction -2.196027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42134E-01 rms(broyden)= 0.42132E-01 rms(prec ) = 0.45756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3484 23.2745 3.7360 2.8485 2.8485 2.9155 1.8670 1.3972 1.3972 1.3015 1.0647 1.0647 0.8346 0.8346 0.6854 0.6854 0.6720 0.6720 0.6070 0.6070 0.4459 0.4459 0.1163 0.3485 0.3485 0.3932 0.3682 0.3682 0.3073 0.2924 0.2775 0.1630 0.1684 0.1728 0.1860 0.1835 0.1835 0.2523 0.2262 0.2351 0.2443 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.45605010 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399896.82224434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55679605 PAW double counting = 61636.93959476 -60015.43656665 entropy T*S EENTRO = 0.00130435 eigenvalues EBANDS = -2506.71516625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49683525 eV energy without entropy = -417.49813959 energy(sigma->0) = -417.49727003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11414 total energy-change (2. order) :-0.2573998E-01 (-0.2911019E-03) number of electron 674.0000009 magnetization 0.4867288 augmentation part 200.1883342 magnetization 0.5164306 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.029675 electrons x Angstroem Tr[quadrupol] -14402.659029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -0.880573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35682E-01 rms(broyden)= 0.35681E-01 rms(prec ) = 0.36795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 22.8559 4.9139 2.8476 2.8476 3.0077 2.0392 1.3458 1.3458 1.3391 1.3391 1.0011 0.9384 0.9384 0.6994 0.6994 0.6731 0.6731 0.6513 0.6513 0.5539 0.5232 0.1178 0.4035 0.3282 0.3282 0.3820 0.3679 0.3427 0.1630 0.1684 0.1726 0.1857 0.1835 0.1835 0.3003 0.2922 0.2759 0.2516 0.2260 0.2354 0.2435 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.77161106 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399877.97215746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48873247 PAW double counting = 61637.31900432 -60015.82599485 entropy T*S EENTRO = 0.00137038 eigenvalues EBANDS = -2526.82853788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52257523 eV energy without entropy = -417.52394561 energy(sigma->0) = -417.52303202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11812 total energy-change (2. order) :-0.3343622E-01 (-0.3947085E-03) number of electron 674.0000009 magnetization 0.3331826 augmentation part 200.1878558 magnetization 0.3007916 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.010966 electrons x Angstroem Tr[quadrupol] -14401.626973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.358139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23751E-01 rms(broyden)= 0.23749E-01 rms(prec ) = 0.25914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3871 22.3332 6.6305 2.8459 2.8459 3.0131 2.3168 1.4420 1.4420 1.2680 1.2680 1.2693 0.9395 0.9395 0.8518 0.6769 0.6769 0.6714 0.6714 0.5971 0.5971 0.5016 0.5016 0.3827 0.3726 0.3726 0.3214 0.3214 0.1254 0.3335 0.2966 0.2931 0.2703 0.2517 0.2436 0.2400 0.2356 0.2261 0.1630 0.1684 0.1744 0.1856 0.1833 0.1841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01034513 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399859.22619236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42805502 PAW double counting = 61648.30057635 -60026.85562660 entropy T*S EENTRO = 0.00130273 eigenvalues EBANDS = -2546.73786845 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55601145 eV energy without entropy = -417.55731418 energy(sigma->0) = -417.55644569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11667 total energy-change (2. order) :-0.6363938E-01 (-0.3204995E-03) number of electron 674.0000009 magnetization 0.1291383 augmentation part 200.1859624 magnetization 0.1136704 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.028387 electrons x Angstroem Tr[quadrupol] -14401.118833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction 1.011767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25532E-01 rms(broyden)= 0.25531E-01 rms(prec ) = 0.33491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3855 22.2364 7.3515 2.8455 2.8455 3.0234 2.4020 1.4751 1.4751 1.3120 1.1935 1.1935 1.0371 1.0371 0.8833 0.6653 0.6653 0.6743 0.6743 0.5911 0.5911 0.5136 0.5136 0.4339 0.1237 0.3869 0.3231 0.3231 0.3684 0.3661 0.3225 0.1629 0.1684 0.1737 0.2953 0.2939 0.2699 0.2517 0.2260 0.2356 0.2436 0.2403 0.1833 0.1852 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66395321 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399849.82717662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35486601 PAW double counting = 61653.71758689 -60032.29168625 entropy T*S EENTRO = 0.00117391 eigenvalues EBANDS = -2556.76176471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61965083 eV energy without entropy = -417.62082474 energy(sigma->0) = -417.62004213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11092 total energy-change (2. order) :-0.3236172E-01 (-0.1315692E-03) number of electron 674.0000009 magnetization -0.2397108 augmentation part 200.1851820 magnetization -0.2151974 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.023323 electrons x Angstroem Tr[quadrupol] -14401.013142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.831272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19429E-01 rms(broyden)= 0.19428E-01 rms(prec ) = 0.23865E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3171 18.4704 6.4717 2.5895 2.5895 2.4203 2.4203 1.5770 1.5770 1.3834 0.7981 0.7981 0.9261 0.9261 0.7582 0.7582 0.6682 0.6682 0.6193 0.6193 0.5803 0.3991 0.3787 0.3511 0.3396 0.1549 0.2980 0.2980 0.1630 0.1673 0.1820 0.1837 0.1927 0.2052 0.2201 0.2862 0.2703 0.2405 0.2405 0.2549 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.48346560 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399847.59791401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31974919 PAW double counting = 61654.34187904 -60032.91283993 entropy T*S EENTRO = 0.00104783 eigenvalues EBANDS = -2558.81079702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65201255 eV energy without entropy = -417.65306038 energy(sigma->0) = -417.65236183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11115 total energy-change (2. order) :-0.2565552E-01 (-0.1075164E-03) number of electron 674.0000009 magnetization -0.2220798 augmentation part 200.1853261 magnetization -0.1213179 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.006520 electrons x Angstroem Tr[quadrupol] -14401.044091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.232378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27749E-01 rms(broyden)= 0.27748E-01 rms(prec ) = 0.30085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 18.5224 7.1420 2.6183 2.6183 2.4064 2.4064 1.5536 1.5536 1.2901 1.2419 0.7702 0.7702 0.8221 0.7652 0.7652 0.6729 0.6729 0.6643 0.6643 0.4914 0.4914 0.4158 0.1259 0.3775 0.3497 0.1620 0.1682 0.1723 0.1832 0.1832 0.2047 0.3150 0.2962 0.2962 0.2646 0.2646 0.2733 0.2324 0.2489 0.2445 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.88458607 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399847.87220982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29401807 PAW double counting = 61651.41878156 -60029.97054790 entropy T*S EENTRO = 0.00109758 eigenvalues EBANDS = -2557.95679035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67766807 eV energy without entropy = -417.67876564 energy(sigma->0) = -417.67803393 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10851 total energy-change (2. order) :-0.3230024E-01 (-0.6535087E-04) number of electron 674.0000009 magnetization -0.1060486 augmentation part 200.1851180 magnetization -0.0147402 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.007430 electrons x Angstroem Tr[quadrupol] -14400.851000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.264812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22801E-01 rms(broyden)= 0.22801E-01 rms(prec ) = 0.26178E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 18.2024 8.3421 2.6519 2.6519 2.4442 2.4442 1.4914 1.4914 1.5347 1.5347 0.7674 0.7674 0.7607 0.7607 0.8236 0.8236 0.7496 0.7496 0.5831 0.5831 0.5886 0.4004 0.4004 0.1314 0.3598 0.3499 0.1620 0.1680 0.1733 0.1835 0.1835 0.2048 0.3080 0.3038 0.2924 0.2583 0.2583 0.2722 0.2461 0.2331 0.2398 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.91701983 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399844.42860407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25743022 PAW double counting = 61653.51343662 -60032.06823979 entropy T*S EENTRO = 0.00107100 eigenvalues EBANDS = -2561.42547885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70996831 eV energy without entropy = -417.71103931 energy(sigma->0) = -417.71032531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11591 total energy-change (2. order) :-0.5704643E-01 (-0.9983451E-04) number of electron 674.0000009 magnetization -0.0205819 augmentation part 200.1833611 magnetization 0.0370605 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.000307 electrons x Angstroem Tr[quadrupol] -14400.751454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.011842 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13572E-01 rms(broyden)= 0.13572E-01 rms(prec ) = 0.16826E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3518 17.9810 9.4277 2.6514 2.6514 2.4450 2.4450 2.2886 1.5406 1.5406 1.2712 1.0085 0.7429 0.7429 0.7839 0.7839 0.7321 0.7321 0.7075 0.5885 0.5885 0.5881 0.5423 0.4133 0.1357 0.3805 0.3508 0.3508 0.1628 0.1675 0.1731 0.1831 0.1831 0.2049 0.3000 0.3000 0.2926 0.2744 0.2571 0.2571 0.2458 0.2337 0.2403 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64036780 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399843.48342404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20408559 PAW double counting = 61655.35828479 -60033.90840210 entropy T*S EENTRO = 0.00102475 eigenvalues EBANDS = -2562.10234827 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76701474 eV energy without entropy = -417.76803949 energy(sigma->0) = -417.76735632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10962 total energy-change (2. order) :-0.3661136E-01 (-0.3510453E-04) number of electron 674.0000009 magnetization -0.0509385 augmentation part 200.1821690 magnetization -0.0200292 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.007963 electrons x Angstroem Tr[quadrupol] -14400.766786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.331338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81983E-02 rms(broyden)= 0.81980E-02 rms(prec ) = 0.97209E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 17.9326 10.2990 2.6545 2.6545 2.5030 2.5030 2.4559 1.5419 1.5419 1.1923 1.1923 0.8727 0.8727 0.7019 0.7019 0.7014 0.7014 0.7099 0.7099 0.5857 0.5857 0.5827 0.4115 0.1222 0.3899 0.3615 0.3507 0.1640 0.1640 0.1697 0.1831 0.1831 0.2017 0.3073 0.3073 0.3038 0.2929 0.2748 0.2598 0.2598 0.2493 0.2367 0.2384 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.32087031 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399844.44884467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17295885 PAW double counting = 61655.32580057 -60033.86948257 entropy T*S EENTRO = 0.00099788 eigenvalues EBANDS = -2560.82932322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80362610 eV energy without entropy = -417.80462398 energy(sigma->0) = -417.80395873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10195 total energy-change (2. order) :-0.2651979E-01 (-0.1604199E-04) number of electron 674.0000009 magnetization -0.0097262 augmentation part 200.1814291 magnetization 0.0205977 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.017880 electrons x Angstroem Tr[quadrupol] -14400.846457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.797322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63352E-02 rms(broyden)= 0.63349E-02 rms(prec ) = 0.72961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2253 12.3176 9.6820 2.6423 2.6423 1.9217 1.9217 2.1704 1.1217 1.1217 1.0896 1.0081 1.0081 0.6628 0.6628 0.7287 0.6884 0.6884 0.6000 0.6000 0.5519 0.4519 0.1104 0.3831 0.3604 0.3396 0.3044 0.3044 0.1626 0.1671 0.1709 0.1832 0.1828 0.2964 0.2733 0.2651 0.2559 0.2470 0.2470 0.2359 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.85487857 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399846.46927406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.15313867 PAW double counting = 61654.21040533 -60032.74969130 entropy T*S EENTRO = 0.00095423 eigenvalues EBANDS = -2558.35395407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83014589 eV energy without entropy = -417.83110012 energy(sigma->0) = -417.83046397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10446 total energy-change (2. order) :-0.1405848E-01 (-0.1141956E-04) number of electron 674.0000009 magnetization -0.0570155 augmentation part 200.1813671 magnetization -0.0407657 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.025639 electrons x Angstroem Tr[quadrupol] -14400.905035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -1.143318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52271E-02 rms(broyden)= 0.52268E-02 rms(prec ) = 0.65746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2216 12.3743 9.7891 2.9075 2.6086 1.9172 1.9172 2.1500 1.3160 1.1460 1.1460 0.9767 0.9767 0.6943 0.6943 0.7836 0.7200 0.7200 0.5679 0.5679 0.5942 0.4454 0.1085 0.3951 0.3576 0.3576 0.3279 0.3073 0.3073 0.1626 0.1671 0.1704 0.1829 0.1829 0.2940 0.2716 0.2595 0.2505 0.2505 0.2442 0.2361 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.50887253 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399847.90625868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14301921 PAW double counting = 61654.00594012 -60032.54765029 entropy T*S EENTRO = 0.00096262 eigenvalues EBANDS = -2556.57248662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84420437 eV energy without entropy = -417.84516700 energy(sigma->0) = -417.84452525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8981 total energy-change (2. order) :-0.1182496E-01 (-0.6354150E-05) number of electron 674.0000009 magnetization -0.0429314 augmentation part 200.1815412 magnetization -0.0190456 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.033493 electrons x Angstroem Tr[quadrupol] -14400.997059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction -1.493543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47272E-02 rms(broyden)= 0.47270E-02 rms(prec ) = 0.51511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2385 12.4020 10.3955 3.2595 2.5739 1.8826 1.8826 2.1805 1.5809 1.2195 1.2195 0.9828 0.9256 0.9256 0.6892 0.6892 0.7457 0.7457 0.5846 0.5846 0.5873 0.5040 0.4678 0.1077 0.3801 0.3631 0.3354 0.1625 0.1669 0.1706 0.1825 0.1837 0.3077 0.3077 0.2939 0.2732 0.2627 0.2627 0.2511 0.2511 0.2487 0.2361 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.15863380 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399849.79177625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13520469 PAW double counting = 61653.21619939 -60031.76046254 entropy T*S EENTRO = 0.00098702 eigenvalues EBANDS = -2554.33821219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85602934 eV energy without entropy = -417.85701635 energy(sigma->0) = -417.85635834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8573 total energy-change (2. order) :-0.7515935E-02 (-0.6401806E-05) number of electron 674.0000009 magnetization 0.0292913 augmentation part 200.1815212 magnetization 0.0472224 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.039832 electrons x Angstroem Tr[quadrupol] -14401.051012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction -1.776217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35719E-02 rms(broyden)= 0.35716E-02 rms(prec ) = 0.39375E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2424 11.4324 11.4324 3.5382 2.5406 1.9941 1.9941 2.2498 1.7761 1.2302 1.2302 1.1639 0.9475 0.9475 0.6775 0.6775 0.6979 0.6979 0.5915 0.5915 0.6253 0.6253 0.4648 0.1086 0.3913 0.3691 0.3415 0.3315 0.1626 0.1669 0.1705 0.1822 0.1830 0.2989 0.2989 0.2954 0.2309 0.2367 0.2444 0.2444 0.2698 0.2632 0.2555 0.2531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.87594677 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399851.07508277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13009410 PAW double counting = 61652.95575437 -60031.50242548 entropy T*S EENTRO = 0.00099039 eigenvalues EBANDS = -2552.77221939 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86354527 eV energy without entropy = -417.86453566 energy(sigma->0) = -417.86387540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8705 total energy-change (2. order) :-0.2073697E-02 (-0.5486693E-05) number of electron 674.0000009 magnetization 0.0009636 augmentation part 200.1812147 magnetization -0.0000400 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.043843 electrons x Angstroem Tr[quadrupol] -14401.093492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000056 eV added-field ion interaction -1.955054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24090E-02 rms(broyden)= 0.24086E-02 rms(prec ) = 0.25095E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2517 12.6995 10.5310 3.7785 2.5942 1.9711 1.9711 2.1927 2.0357 1.3862 1.2538 1.2538 0.7206 0.7206 0.8292 0.8292 0.7747 0.7747 0.6154 0.6154 0.6691 0.6691 0.4729 0.4618 0.0996 0.3916 0.3619 0.3337 0.3337 0.1626 0.1661 0.1699 0.1813 0.1834 0.2992 0.2992 0.2947 0.2187 0.2704 0.2367 0.2434 0.2434 0.2571 0.2571 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.69709916 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399852.19746309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13138356 PAW double counting = 61653.16402617 -60031.71079587 entropy T*S EENTRO = 0.00098934 eigenvalues EBANDS = -2551.47425496 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86561897 eV energy without entropy = -417.86660830 energy(sigma->0) = -417.86594875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6482 total energy-change (2. order) :-0.1260616E-02 (-0.1123941E-05) number of electron 674.0000009 magnetization -0.0183224 augmentation part 200.1807527 magnetization -0.0141142 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.045704 electrons x Angstroem Tr[quadrupol] -14401.124706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction -1.901703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13737E-02 rms(broyden)= 0.13733E-02 rms(prec ) = 0.15539E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1373 10.1184 7.1934 3.1608 2.4083 2.4083 2.2273 2.2273 1.5302 1.0339 0.8718 0.8718 0.6224 0.6224 0.8573 0.7693 0.7693 0.6314 0.6314 0.5850 0.5527 0.5527 0.0683 0.3873 0.3873 0.3538 0.3538 0.1631 0.1663 0.1695 0.1827 0.2097 0.3015 0.3015 0.2960 0.2716 0.2346 0.2439 0.2439 0.2549 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.75044515 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399852.73632613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13118888 PAW double counting = 61653.30041006 -60031.84817184 entropy T*S EENTRO = 0.00096495 eigenvalues EBANDS = -2550.98878738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86687958 eV energy without entropy = -417.86784453 energy(sigma->0) = -417.86720123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6375 total energy-change (2. order) :-0.5904790E-03 (-0.4793277E-06) number of electron 674.0000009 magnetization -0.0193709 augmentation part 200.1808873 magnetization -0.0120920 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.047159 electrons x Angstroem Tr[quadrupol] -14401.153325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction -1.821539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13329E-02 rms(broyden)= 0.13325E-02 rms(prec ) = 0.16795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1519 10.4685 6.8265 3.9419 2.4525 2.4525 2.2841 2.2841 1.4099 1.2241 0.9902 0.8733 0.8733 0.6560 0.6560 0.7931 0.6262 0.6262 0.6635 0.6635 0.5769 0.5769 0.5214 0.0683 0.3891 0.3682 0.1631 0.1664 0.1696 0.3485 0.3343 0.1827 0.2048 0.3009 0.2969 0.2921 0.2717 0.2346 0.2434 0.2434 0.2546 0.2530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.83060566 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399853.15306572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13130473 PAW double counting = 61653.05591715 -60031.60327233 entropy T*S EENTRO = 0.00098109 eigenvalues EBANDS = -2550.65333737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86747006 eV energy without entropy = -417.86845115 energy(sigma->0) = -417.86779709 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6360 total energy-change (2. order) :-0.6859644E-03 (-0.4364901E-06) number of electron 674.0000009 magnetization -0.0149439 augmentation part 200.1808315 magnetization -0.0087028 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.049491 electrons x Angstroem Tr[quadrupol] -14401.104379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction -3.388205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15909E-02 rms(broyden)= 0.15906E-02 rms(prec ) = 0.20917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1626 10.5951 7.0290 4.2663 2.4852 2.4852 2.3192 2.3192 1.4082 1.4082 1.0959 0.8796 0.8796 0.6982 0.6982 0.6142 0.6142 0.7789 0.6985 0.6985 0.5756 0.5756 0.5478 0.0640 0.3952 0.3909 0.3611 0.3506 0.1630 0.1664 0.1695 0.1828 0.2046 0.3232 0.2993 0.2970 0.2909 0.2715 0.2346 0.2434 0.2434 0.2546 0.2531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.26393300 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399853.70817476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13180885 PAW double counting = 61652.91329880 -60031.46046148 entropy T*S EENTRO = 0.00097358 eigenvalues EBANDS = -2548.53293076 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86815603 eV energy without entropy = -417.86912961 energy(sigma->0) = -417.86848056 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4685 total energy-change (2. order) :-0.3088776E-03 (-0.2056013E-06) number of electron 674.0000009 magnetization -0.0055385 augmentation part 200.1807748 magnetization -0.0011068 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.051054 electrons x Angstroem Tr[quadrupol] -14401.090737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction -4.104556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12715E-02 rms(broyden)= 0.12711E-02 rms(prec ) = 0.17009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1667 10.5897 7.2439 4.3153 2.4922 2.4922 2.3400 2.3400 1.4662 1.4662 1.1538 0.9530 0.9530 0.8651 0.8651 0.6352 0.6352 0.7606 0.6328 0.6328 0.5712 0.5712 0.5442 0.5442 0.0617 0.3893 0.3723 0.3508 0.3508 0.1629 0.1664 0.1695 0.1831 0.2048 0.3125 0.3018 0.2954 0.2873 0.2715 0.2555 0.2510 0.2434 0.2434 0.2338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.54757753 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399854.11010398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13235193 PAW double counting = 61652.87488109 -60031.42232560 entropy T*S EENTRO = 0.00098191 eigenvalues EBANDS = -2547.41522451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86846491 eV energy without entropy = -417.86944682 energy(sigma->0) = -417.86879221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5153 total energy-change (2. order) :-0.1240325E-03 (-0.1462112E-06) number of electron 674.0000009 magnetization 0.0008810 augmentation part 200.1807934 magnetization 0.0028725 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.051530 electrons x Angstroem Tr[quadrupol] -14401.091026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction -4.296516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61570E-03 rms(broyden)= 0.61495E-03 rms(prec ) = 0.82821E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1681 10.6084 7.4064 4.3940 2.5450 2.5450 2.3491 2.3491 1.6413 1.3761 1.1772 1.1772 0.8702 0.8702 0.9146 0.6412 0.6412 0.7465 0.6481 0.6481 0.6327 0.5745 0.5745 0.5359 0.0639 0.4408 0.3882 0.3647 0.3464 0.3464 0.1629 0.1664 0.1697 0.1831 0.2053 0.3150 0.2958 0.2958 0.2874 0.2716 0.2339 0.2532 0.2532 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.35561584 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399854.31147236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13279532 PAW double counting = 61652.95250790 -60031.50047326 entropy T*S EENTRO = 0.00098180 eigenvalues EBANDS = -2547.02194090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86858894 eV energy without entropy = -417.86957074 energy(sigma->0) = -417.86891620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4076 total energy-change (2. order) :-0.6573599E-04 (-0.9812329E-07) number of electron 674.0000009 magnetization 0.0022856 augmentation part 200.1807477 magnetization 0.0025139 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.051692 electrons x Angstroem Tr[quadrupol] -14401.098093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction -4.310076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30731E-03 rms(broyden)= 0.30584E-03 rms(prec ) = 0.35201E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0801 8.0201 6.3798 4.1070 2.5038 2.2550 1.7960 1.6140 1.0879 1.0879 1.1074 1.1074 0.7290 0.7290 0.8777 0.8403 0.8403 0.7203 0.7203 0.5994 0.5224 0.5224 0.0809 0.4119 0.3936 0.1663 0.1685 0.1827 0.3636 0.2041 0.3409 0.3240 0.2317 0.3062 0.2929 0.2836 0.2427 0.2487 0.2723 0.2647 0.2573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.34205518 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399854.47037327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13313173 PAW double counting = 61652.98308966 -60031.53122257 entropy T*S EENTRO = 0.00098293 eigenvalues EBANDS = -2546.84971506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86865467 eV energy without entropy = -417.86963760 energy(sigma->0) = -417.86898232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4143 total energy-change (2. order) :-0.3252896E-04 (-0.1193712E-06) number of electron 674.0000009 magnetization 0.0066237 augmentation part 200.1806901 magnetization 0.0063357 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.052237 electrons x Angstroem Tr[quadrupol] -14401.110862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction -4.355484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42241E-03 rms(broyden)= 0.42135E-03 rms(prec ) = 0.53303E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0876 7.5223 7.5223 4.2815 2.5794 2.3197 1.9420 1.6005 1.0559 1.0559 1.1061 1.1061 0.7357 0.7357 0.8866 0.8866 0.8572 0.6974 0.6974 0.6005 0.5394 0.5034 0.0830 0.4192 0.4092 0.3911 0.3551 0.1661 0.1685 0.1828 0.1992 0.3288 0.3183 0.2235 0.2930 0.2867 0.2714 0.2714 0.2567 0.2425 0.2425 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.29664628 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399854.75018732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13372323 PAW double counting = 61652.93843619 -60031.48668085 entropy T*S EENTRO = 0.00097948 eigenvalues EBANDS = -2546.52500097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86868720 eV energy without entropy = -417.86966669 energy(sigma->0) = -417.86901370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3659 total energy-change (2. order) :-0.1355808E-04 (-0.7110081E-07) number of electron 674.0000009 magnetization 0.0007261 augmentation part 200.1806526 magnetization -0.0006001 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.052222 electrons x Angstroem Tr[quadrupol] -14401.120646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction -4.198423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39189E-03 rms(broyden)= 0.39077E-03 rms(prec ) = 0.47810E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0844 7.4028 7.4028 4.2311 2.7362 2.3196 2.0728 1.6782 1.1649 1.1649 1.1284 1.0952 1.0952 0.7305 0.7305 0.7986 0.7986 0.7496 0.7496 0.6358 0.5837 0.5188 0.5188 0.0800 0.4057 0.3980 0.3558 0.3483 0.1661 0.1685 0.1824 0.1839 0.2100 0.3228 0.3141 0.2928 0.2862 0.2722 0.2679 0.2356 0.2563 0.2426 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.45370702 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399854.80912015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13391502 PAW double counting = 61652.95908182 -60031.50735858 entropy T*S EENTRO = 0.00098249 eigenvalues EBANDS = -2546.62330512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86870076 eV energy without entropy = -417.86968325 energy(sigma->0) = -417.86902826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.5342563E-04 (-0.2416964E-07) number of electron 674.0000009 magnetization -0.0024409 augmentation part 200.1806959 magnetization -0.0023529 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.052058 electrons x Angstroem Tr[quadrupol] -14401.128369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction -4.029895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24491E-03 rms(broyden)= 0.24313E-03 rms(prec ) = 0.32796E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0743 8.0485 6.3415 4.2952 2.8602 2.2581 2.2581 1.6871 1.1670 1.1670 1.2461 1.1235 1.1235 0.7768 0.7768 0.7626 0.7626 0.7909 0.7909 0.6629 0.5938 0.5310 0.5310 0.0791 0.4717 0.3956 0.3647 0.3647 0.1666 0.1685 0.1709 0.1826 0.2075 0.3344 0.3183 0.3151 0.2892 0.2892 0.2726 0.2675 0.2358 0.2429 0.2557 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.62223506 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399854.79674762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13376154 PAW double counting = 61652.93057879 -60031.47902065 entropy T*S EENTRO = 0.00098151 eigenvalues EBANDS = -2546.80393955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86875419 eV energy without entropy = -417.86973570 energy(sigma->0) = -417.86908136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2779 total energy-change (2. order) :-0.3077411E-04 (-0.2706539E-07) number of electron 674.0000009 magnetization -0.0006356 augmentation part 200.1807184 magnetization 0.0001652 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.051967 electrons x Angstroem Tr[quadrupol] -14401.136074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction -3.867825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25632E-03 rms(broyden)= 0.25462E-03 rms(prec ) = 0.30768E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0930 7.5352 7.5352 4.4686 2.8476 2.2953 2.2953 1.7030 1.1487 1.1487 1.3529 1.2074 1.2074 0.9232 0.9232 0.6493 0.6493 0.7901 0.7901 0.7293 0.6073 0.5651 0.5651 0.0772 0.4920 0.4920 0.3951 0.3847 0.1664 0.1685 0.1734 0.1824 0.3548 0.2063 0.3282 0.3216 0.3128 0.2940 0.2357 0.2416 0.2484 0.2562 0.2820 0.2678 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.78430574 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399854.79159614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13363364 PAW double counting = 61652.91783429 -60031.46636413 entropy T*S EENTRO = 0.00098190 eigenvalues EBANDS = -2546.97097699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86878496 eV energy without entropy = -417.86976686 energy(sigma->0) = -417.86911226 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2481 total energy-change (2. order) :-0.1513583E-04 (-0.1085488E-07) number of electron 674.0000009 magnetization 0.0003157 augmentation part 200.1807079 magnetization 0.0006290 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.052046 electrons x Angstroem Tr[quadrupol] -14401.136371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction -3.873701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97683E-04 rms(broyden)= 0.93120E-04 rms(prec ) = 0.10507E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1002 8.7491 5.9596 3.7221 2.9418 2.2544 2.1396 1.7611 1.4640 1.2496 1.2496 0.9473 0.6962 0.6962 0.7860 0.7860 0.7486 0.0794 0.6210 0.6210 0.5914 0.4696 0.1685 0.1771 0.1828 0.3777 0.3777 0.3951 0.3951 0.3834 0.2066 0.3400 0.3238 0.3126 0.2872 0.2872 0.2751 0.2616 0.2351 0.2399 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.77842946 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399854.81175741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13365119 PAW double counting = 61652.93214623 -60031.48066176 entropy T*S EENTRO = 0.00098161 eigenvalues EBANDS = -2546.94498614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86880010 eV energy without entropy = -417.86978171 energy(sigma->0) = -417.86912730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2558 total energy-change (2. order) :-0.9205738E-05 (-0.1664968E-07) number of electron 674.0000009 magnetization 0.0003157 augmentation part 200.1807079 magnetization 0.0006290 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.052011 electrons x Angstroem Tr[quadrupol] -14401.144738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000079 eV added-field ion interaction -3.715926 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.93620423 Ewald energy TEWEN = 349956.57276342 -Hartree energ DENC = -399854.82797971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13367929 PAW double counting = 61652.93013060 -60031.47857175 entropy T*S EENTRO = 0.00098147 eigenvalues EBANDS = -2547.08665017 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86880930 eV energy without entropy = -417.86979077 energy(sigma->0) = -417.86913646 -------------------------------------------------------------------------------------------------------- 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 -73.8684 2 -73.8647 3 -73.8712 4 -73.8565 5 -73.8715 6 -73.8449 7 -73.8636 8 -73.8706 9 -73.8429 10 -73.8600 11 -73.8580 12 -73.8593 13 -73.8467 14 -73.8536 15 -73.8631 16 -73.8513 17 -74.3836 18 -74.3821 19 -74.3928 20 -74.3805 21 -74.3793 22 -74.3854 23 -74.3811 24 -74.3612 25 -74.3874 26 -74.3936 27 -74.3778 28 -74.3611 29 -74.3980 30 -74.3853 31 -74.3552 32 -74.3916 33 -74.3913 34 -74.3647 35 -74.4060 36 -74.3803 37 -74.3686 38 -74.3799 39 -74.3795 40 -74.3732 41 -74.3839 42 -74.3958 43 -74.3951 44 -74.3796 45 -74.3795 46 -74.3845 47 -74.3831 48 -74.3704 49 -73.9863 50 -73.8376 51 -74.1024 52 -73.8512 53 -73.8663 54 -73.8829 55 -73.8620 56 -73.8897 57 -73.8438 58 -73.8577 59 -73.8739 60 -73.8830 61 -73.8926 62 -73.8692 63 -73.9003 64 -73.8879 65 -40.7945 66 -40.6047 67 -39.8761 68 -40.4237 69 -77.4659 70 -77.0225 71 -76.2353 72 -76.4724 73 -94.6822 E-fermi : -0.2151 XC(G=0): -5.1699 alpha+bet : -5.3893 Fermi energy: -0.2150767003 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1467 1.00000 2 -21.9191 1.00000 3 -21.3417 1.00000 4 -20.6428 1.00000 5 -10.4087 1.00000 6 -9.8140 1.00000 7 -9.5305 1.00000 8 -9.2187 1.00000 9 -8.4519 1.00000 10 -7.9831 1.00000 11 -7.9782 1.00000 12 -7.9757 1.00000 13 -7.9723 1.00000 14 -7.9681 1.00000 15 -7.9652 1.00000 16 -7.3598 1.00000 17 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121 -4.2160 1.00000 122 -4.2110 1.00000 123 -4.2050 1.00000 124 -4.2000 1.00000 125 -4.1937 1.00000 126 -4.1920 1.00000 127 -4.1879 1.00000 128 -4.1841 1.00000 129 -4.1390 1.00000 130 -4.1186 1.00000 131 -4.1151 1.00000 132 -4.1052 1.00000 133 -4.0698 1.00000 134 -4.0521 1.00000 135 -4.0455 1.00000 136 -4.0388 1.00000 137 -4.0348 1.00000 138 -4.0320 1.00000 139 -3.9929 1.00000 140 -3.9141 1.00000 141 -3.9047 1.00000 142 -3.8970 1.00000 143 -3.8959 1.00000 144 -3.8934 1.00000 145 -3.8801 1.00000 146 -3.8779 1.00000 147 -3.8762 1.00000 148 -3.8678 1.00000 149 -3.7675 1.00000 150 -3.7665 1.00000 151 -3.6714 1.00000 152 -3.6648 1.00000 153 -3.6621 1.00000 154 -3.6612 1.00000 155 -3.6565 1.00000 156 -3.6456 1.00000 157 -3.5798 1.00000 158 -3.5741 1.00000 159 -3.5668 1.00000 160 -3.5610 1.00000 161 -3.4307 1.00000 162 -3.4154 1.00000 163 -3.4137 1.00000 164 -3.4101 1.00000 165 -3.4089 1.00000 166 -3.3990 1.00000 167 -3.3440 1.00000 168 -3.3335 1.00000 169 -3.3131 1.00000 170 -3.3111 1.00000 171 -3.3016 1.00000 172 -3.2952 1.00000 173 -3.2919 1.00000 174 -3.2895 1.00000 175 -3.2512 1.00000 176 -3.2417 1.00000 177 -3.2311 1.00000 178 -3.2235 1.00000 179 -3.2176 1.00000 180 -3.2161 1.00000 181 -3.2139 1.00000 182 -3.2115 1.00000 183 -3.2102 1.00000 184 -3.2082 1.00000 185 -3.2064 1.00000 186 -3.2049 1.00000 187 -3.2021 1.00000 188 -3.1988 1.00000 189 -3.1965 1.00000 190 -3.1939 1.00000 191 -3.1895 1.00000 192 -3.1855 1.00000 193 -3.1826 1.00000 194 -3.1684 1.00000 195 -3.0842 1.00000 196 -3.0809 1.00000 197 -3.0770 1.00000 198 -3.0726 1.00000 199 -3.0698 1.00000 200 -3.0648 1.00000 201 -3.0339 1.00000 202 -3.0228 1.00000 203 -3.0165 1.00000 204 -3.0047 1.00000 205 -2.9991 1.00000 206 -2.9894 1.00000 207 -2.9784 1.00000 208 -2.9519 1.00000 209 -2.9200 1.00000 210 -2.9190 1.00000 211 -2.9063 1.00000 212 -2.8943 1.00000 213 -2.8890 1.00000 214 -2.8790 1.00000 215 -2.8777 1.00000 216 -2.8696 1.00000 217 -2.7820 1.00000 218 -2.5115 1.00000 219 -2.5077 1.00000 220 -2.5051 1.00000 221 -2.5000 1.00000 222 -2.4953 1.00000 223 -2.4910 1.00000 224 -2.4492 1.00000 225 -2.4426 1.00000 226 -2.4413 1.00000 227 -2.4384 1.00000 228 -2.4358 1.00000 229 -2.4339 1.00000 230 -2.4122 1.00000 231 -2.3787 1.00000 232 -2.3764 1.00000 233 -2.3710 1.00000 234 -2.3247 1.00000 235 -2.3130 1.00000 236 -2.2991 1.00000 237 -2.2375 1.00000 238 -2.2348 1.00000 239 -2.2312 1.00000 240 -2.2247 1.00000 241 -2.2239 1.00000 242 -2.2091 1.00000 243 -2.1550 1.00000 244 -2.1530 1.00000 245 -2.1485 1.00000 246 -2.1450 1.00000 247 -2.1176 1.00000 248 -2.0480 1.00000 249 -1.8691 1.00000 250 -1.8601 1.00000 251 -1.8558 1.00000 252 -1.8377 1.00000 253 -1.8360 1.00000 254 -1.8325 1.00000 255 -1.7974 1.00000 256 -1.7918 1.00000 257 -1.7907 1.00000 258 -1.7729 1.00000 259 -1.7672 1.00000 260 -1.7641 1.00000 261 -1.7606 1.00000 262 -1.7549 1.00000 263 -1.7355 1.00000 264 -1.7336 1.00000 265 -1.7294 1.00000 266 -1.7278 1.00000 267 -1.7222 1.00000 268 -1.7167 1.00000 269 -1.5679 1.00000 270 -1.5623 1.00000 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| 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) -37.63250 E6 (eV) : -19.8892 E8 (eV) : -17.7433 % 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 385641.22156384889.48288************ -260.68295 180.69577 158.83505 Hartree395834.38758395218.34737************ -129.28209 138.26148 174.54078 E(xc) -2990.08805 -2990.62220 -3009.95561 -0.51104 0.15046 -0.17333 Local ************************799582.01409 365.83551 -314.04458 -337.79069 n-local 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0.626E+01 -.209E+01 -.604E-04 -.533E-04 -.494E-03 ----------------------------------------------------------------------------------------------- -.300E+02 0.898E+01 0.176E+02 0.639E-12 -.369E-12 0.446E-10 0.300E+02 -.898E+01 -.177E+02 -.309E-03 -.125E-03 0.712E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05625 6.38925 29.04493 0.000732 0.000092 0.008822 9.67158 8.78759 29.04284 0.000345 -0.000910 0.010870 8.28673 6.38962 29.04302 0.000737 0.000926 0.002141 6.89955 8.79015 29.03788 -0.000260 0.000350 0.001774 12.44326 3.98751 0.00054 0.003728 0.000000 0.020395 11.05693 1.58864 29.04358 0.002300 0.001429 0.004824 9.67221 3.98701 29.04084 0.001075 -0.002938 0.002086 2.74274 1.58906 0.00228 0.000770 0.001206 0.016272 15.21344 8.79097 29.03834 0.001312 -0.003008 0.006715 13.82729 6.38889 29.04676 0.001403 -0.001460 0.018464 12.44271 8.78847 29.04085 0.001631 0.000439 0.007936 5.51316 6.38951 29.04239 0.000513 -0.001790 0.012919 8.28688 1.58606 29.04237 -0.000616 0.001878 0.003548 6.89979 3.98669 29.04269 -0.001216 0.000979 0.014905 5.51326 1.58622 29.05099 -0.000001 -0.000766 0.014725 4.12643 3.98684 29.05173 -0.000012 0.001640 0.012397 12.44331 7.18543 2.28967 0.005971 0.001457 -0.043924 11.06032 4.78764 2.28995 0.006073 -0.003345 -0.047632 9.67322 7.18693 2.29241 0.002179 0.002719 -0.046175 13.83444 4.78435 2.30626 -0.008621 0.005489 -0.045620 11.05657 9.58684 2.29063 0.002708 0.003946 -0.043913 4.12985 2.39195 2.31067 -0.003696 -0.009759 -0.050140 8.28977 9.58967 2.28779 -0.000889 0.005331 -0.045872 12.45638 2.39288 2.30446 -0.000642 0.002031 -0.040320 8.28772 4.78678 2.28133 -0.002090 -0.001863 -0.047287 6.90184 7.18939 2.28141 -0.001308 0.001090 -0.043120 5.51213 4.78571 2.29157 0.012311 0.006886 -0.053498 15.21492 7.18390 2.28436 0.001538 0.006325 -0.049975 9.67577 2.38655 2.28869 0.002892 0.010315 -0.041739 13.83000 9.59017 2.28736 -0.003334 -0.002113 -0.046630 6.89479 2.38856 2.28974 0.004190 0.002819 -0.050180 16.60370 9.59355 2.28248 0.009330 -0.000549 -0.048823 5.50394 3.18843 4.55775 -0.000396 0.000550 0.032359 4.13063 5.58441 4.55526 0.003305 0.011448 0.054902 2.75999 3.19380 4.59247 -0.007834 0.002250 0.053856 12.44283 5.58393 4.55010 -0.002388 0.006557 0.037583 6.90280 0.78696 4.54356 0.004497 0.004734 0.024472 11.06189 7.98540 4.54442 0.003461 0.006796 0.027481 4.12820 0.78108 4.55223 -0.003197 -0.001159 0.034714 13.83422 7.99008 4.53531 -0.000749 0.005601 0.025099 9.67525 5.58003 4.54287 -0.005161 0.004874 0.032005 8.29126 3.17833 4.52926 0.006261 0.001314 0.001549 6.90671 5.59223 4.52692 0.001286 0.013859 0.018123 11.06635 3.18091 4.54367 -0.005113 0.008006 0.032535 8.28626 7.98981 4.53857 -0.001816 -0.002834 0.034475 1.36061 0.79042 4.54465 -0.002953 0.002706 0.025471 5.51356 7.99680 4.52486 0.001874 0.000597 0.025726 9.67639 0.78707 4.54602 -0.001667 0.005305 0.025194 6.90896 3.98111 6.77463 -0.006872 -0.000003 -0.011012 5.51667 1.56421 6.84326 0.001591 0.002996 -0.008677 4.10905 3.98866 6.91002 0.001714 0.003685 -0.005682 8.28973 1.57766 6.85145 -0.002903 0.003433 0.001311 5.52634 6.41073 6.80978 -0.009986 0.001226 0.004570 15.21744 8.78884 6.84210 -0.003209 0.006359 -0.007642 13.81661 6.40380 6.83437 0.003012 0.002653 -0.002808 12.44526 8.78320 6.84489 -0.000923 0.011408 -0.007596 2.73693 1.56560 6.85796 -0.007603 0.000640 -0.006806 12.42353 3.98446 6.85576 -0.012296 0.004937 -0.008289 11.05783 1.58031 6.85008 -0.006964 0.010094 -0.008007 9.67816 3.98144 6.84193 0.002333 0.012184 0.006054 9.67390 8.77865 6.84758 -0.006471 -0.000792 -0.010752 8.29653 6.38805 6.84413 -0.005978 0.004234 0.012407 6.90413 8.78473 6.83914 -0.002947 -0.000896 -0.009948 11.05585 6.38457 6.84915 -0.011244 0.003942 -0.012026 7.62408 3.47205 9.30828 -0.211067 0.204633 -0.028506 7.52247 5.02719 9.14761 -0.193465 -0.296232 0.116762 5.28021 4.30909 9.33719 -0.316888 -0.075144 -0.077300 4.04559 5.28381 9.26929 -0.017830 -0.250759 -0.029567 7.02248 4.23570 9.49240 0.361681 0.037351 -0.200650 4.28557 4.33031 9.20273 0.255155 0.141819 0.006467 8.69579 4.35197 11.76831 -1.008771 -0.090158 0.390416 6.56497 5.59241 12.15184 -0.259571 0.327890 0.068635 7.24313 4.32737 12.00886 1.431038 -0.164947 -0.070846 ----------------------------------------------------------------------------------- total drift: 0.000355 0.000156 -0.001382 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.5013044484 eV energy without entropy= -455.5022859135 energy(sigma->0) = -455.50163160 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.201 7.791 6 0.375 0.213 7.204 7.792 7 0.375 0.213 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.374 0.213 7.204 7.792 10 0.375 0.213 7.202 7.791 11 0.375 0.213 7.203 7.791 12 0.375 0.213 7.203 7.790 13 0.375 0.213 7.204 7.792 14 0.375 0.213 7.203 7.791 15 0.375 0.214 7.202 7.791 16 0.376 0.213 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.198 7.836 19 0.366 0.274 7.197 7.836 20 0.365 0.273 7.197 7.836 21 0.365 0.273 7.197 7.835 22 0.366 0.273 7.197 7.837 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.200 7.837 25 0.366 0.274 7.197 7.837 26 0.366 0.274 7.197 7.837 27 0.365 0.273 7.198 7.837 28 0.365 0.273 7.200 7.837 29 0.366 0.274 7.195 7.835 30 0.365 0.273 7.196 7.834 31 0.365 0.272 7.201 7.838 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.196 7.838 34 0.365 0.273 7.199 7.837 35 0.366 0.275 7.192 7.832 36 0.365 0.273 7.198 7.837 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.198 7.836 42 0.367 0.275 7.197 7.839 43 0.367 0.275 7.198 7.840 44 0.366 0.273 7.199 7.838 45 0.365 0.273 7.199 7.837 46 0.366 0.273 7.198 7.837 47 0.366 0.274 7.199 7.839 48 0.365 0.273 7.199 7.838 49 0.373 0.226 7.213 7.812 50 0.374 0.212 7.211 7.797 51 0.353 0.230 7.178 7.760 52 0.376 0.215 7.206 7.797 53 0.377 0.216 7.215 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 7.207 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 7.803 63 0.377 0.217 7.199 7.793 64 0.376 0.216 7.200 7.792 65 1.145 0.613 0.342 2.100 66 1.133 0.611 0.336 2.080 67 1.132 0.670 0.332 2.134 68 1.160 0.615 0.343 2.119 69 0.147 0.640 0.000 0.788 70 0.148 0.636 0.000 0.784 71 0.155 0.621 0.000 0.776 72 0.155 0.624 0.000 0.779 73 0.522 0.694 0.108 1.324 -------------------------------------------------- tot 29.38 21.35 462.29 513.03 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): 6703.930 User time (sec): 5443.586 System time (sec): 1260.344 Elapsed time (sec): 6706.064 Maximum memory used (kb): 218624. Average memory used (kb): N/A Minor page faults: 247413 Major page faults: 0 Voluntary context switches: 3847