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 09:30:46 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 15 2.77 11 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 2.79 19 2.80 4 0.165 0.915 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.80 26 2.80 23 2.80 5 0.915 0.415 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.915 0.165 1.000- 7 2.77 13 2.77 5 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.79 24 2.82 7 0.665 0.415 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.79 29 2.80 18 2.80 8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.914 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.80 32 2.80 28 2.80 10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79 20 2.81 11 0.665 0.915 1.000- 10 2.77 9 2.77 1 2.77 15 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 2.79 26 2.79 27 2.80 13 0.665 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.415 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.80 27 2.80 15 0.415 0.165 0.000- 8 2.77 11 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79 22 2.81 16 0.165 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80 22 2.80 17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.77 30 2.78 10 2.79 1 2.80 11 2.80 18 0.748 0.499 0.079- 41 2.76 36 2.77 17 2.77 44 2.77 29 2.77 19 2.77 24 2.77 25 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.749 0.079- 45 2.76 38 2.76 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.80 3 2.80 2 2.80 20 0.999 0.498 0.079- 36 2.76 24 2.76 34 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.80 5 2.80 10 2.81 21 0.498 0.998 0.079- 38 2.77 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 2.79 2 2.80 11 2.80 22 0.248 0.249 0.079- 33 2.75 24 2.76 39 2.76 20 2.76 27 2.77 31 2.77 23 2.77 21 2.78 35 2.78 16 2.80 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 2.80 24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.80 35 2.80 5 2.80 6 2.82 25 0.498 0.499 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 29 2.77 18 2.77 31 2.77 26 2.77 27 2.77 7 2.79 14 2.79 3 2.79 26 0.248 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.77 32 2.77 27 2.78 3 2.79 12 2.79 4 2.80 27 0.248 0.498 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 34 2.77 25 2.77 33 2.78 26 2.78 16 2.79 14 2.80 12 2.80 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 2.79 9 2.80 29 0.748 0.249 0.079- 42 2.75 32 2.77 44 2.77 48 2.77 18 2.77 30 2.77 25 2.77 24 2.78 31 2.78 6 2.79 7 2.80 13 2.80 30 0.748 0.999 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 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 2.76 22 2.77 37 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.79 14 2.80 13 2.80 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 39 2.77 27 2.78 37 2.78 31 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 44 2.78 46 2.78 22 2.78 20 2.79 58 2.79 57 2.79 24 2.80 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- 42 2.77 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 48 2.77 39 2.77 33 2.78 50 2.80 56 2.81 52 2.81 38 0.582 0.832 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.332 0.081 0.157- 22 2.76 45 2.76 46 2.77 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 2.81 40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 54 2.81 56 2.81 41 0.582 0.581 0.156- 18 2.76 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 2.76 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- 26 2.76 27 2.76 25 2.76 45 2.77 49 2.77 41 2.77 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.833 0.331 0.156- 24 2.75 46 2.76 29 2.77 48 2.77 18 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 62 2.81 61 2.81 46 0.082 0.082 0.156- 24 2.76 44 2.76 39 2.77 23 2.77 47 2.77 48 2.77 45 2.77 32 2.77 35 2.78 57 2.80 63 2.80 59 2.81 47 0.081 0.833 0.156- 32 2.75 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78 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 40 2.77 32 2.77 30 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 2.81 51 0.163 0.415 0.238- 68 2.69 67 2.71 58 2.77 55 2.78 57 2.79 35 2.80 49 2.80 50 2.81 53 2.81 34 2.84 33 2.85 52 0.666 0.164 0.236- 54 2.76 59 2.77 56 2.77 50 2.77 49 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 2.81 58 0.913 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.79 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 0.235- 58 2.74 59 2.77 64 2.77 49 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 1.56 49 2.68 66 0.417 0.523 0.315- 69 1.00 65 1.56 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 0.551 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 0.300 0.583 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) 0.664516340 0.665435480 0.999808540 0.414717880 0.915237180 0.999730670 0.414691780 0.665476970 0.999753380 0.164566640 0.915493880 0.999579200 0.914688820 0.415303720 0.000076710 0.914580950 0.165463920 0.999773260 0.664769880 0.415256640 0.999680900 0.164638680 0.165502790 0.000138530 0.914416470 0.915555850 0.999588280 0.914480680 0.665383510 0.999867900 0.664625870 0.915316500 0.999675850 0.164525370 0.665459470 0.999723620 0.664829850 0.165191490 0.999732650 0.414714700 0.415212860 0.999726290 0.414652910 0.165215050 0.000014390 0.164568560 0.415228240 0.000050590 0.748152160 0.748380100 0.078751150 0.748276530 0.498612390 0.078772120 0.498228620 0.748512490 0.078842000 0.998601440 0.498326050 0.079282590 0.498049730 0.998466110 0.078786000 0.247994040 0.249061260 0.079451990 0.248307420 0.998752320 0.078693920 0.998860880 0.249165160 0.079242390 0.498249140 0.498505130 0.078482230 0.248115980 0.748762540 0.078478030 0.248006040 0.498449690 0.078796410 0.998188720 0.748267190 0.078564520 0.748403210 0.248579920 0.078726380 0.747996360 0.998790010 0.078684910 0.497564710 0.248740780 0.078757190 0.998014570 0.999145170 0.078517600 0.330439950 0.332087670 0.156904580 0.081769430 0.581586440 0.156799470 0.082617250 0.332595320 0.158058300 0.831518890 0.581551720 0.156605640 0.581626030 0.081931650 0.156390850 0.581905200 0.831645440 0.156420340 0.331684660 0.081322120 0.156680850 0.831714610 0.832150760 0.156100840 0.582093860 0.581137660 0.156376430 0.582356300 0.330982770 0.155891200 0.331756830 0.582425930 0.155806930 0.832534950 0.331257790 0.156386000 0.331324870 0.832122910 0.156217480 0.081579290 0.082310860 0.156428290 0.080873730 0.832871440 0.155739130 0.831801220 0.081954070 0.156475590 0.415798660 0.414632070 0.233261380 0.416157870 0.162840330 0.235560380 0.162842110 0.415443850 0.237856330 0.665606820 0.164222940 0.235837530 0.164599580 0.667711570 0.234382560 0.914901740 0.915325010 0.235529100 0.912732120 0.666947620 0.235245610 0.665146240 0.914734910 0.235621780 0.165353160 0.163038250 0.236066920 0.913081330 0.414963300 0.235997010 0.915135620 0.164557050 0.235801500 0.665742560 0.414610220 0.235490660 0.415423110 0.914281590 0.235719950 0.415698350 0.665402400 0.235552060 0.165275000 0.914931220 0.235428080 0.664758900 0.664919840 0.235773850 0.506779260 0.361902170 0.320499710 0.416790850 0.523435050 0.314891880 0.251779840 0.448988040 0.321408190 0.089734140 0.550594550 0.319051120 0.412931760 0.441221210 0.326809740 0.161138560 0.451336170 0.316880370 0.557938330 0.452698670 0.404759530 0.300257260 0.582577160 0.418304390 0.427969050 0.450819880 0.413019630 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) 0.66451634 0.66543548 0.99980854 0.41471788 0.91523718 0.99973067 0.41469178 0.66547697 0.99975338 0.16456664 0.91549388 0.99957920 0.91468882 0.41530372 0.00007671 0.91458095 0.16546392 0.99977326 0.66476988 0.41525664 0.99968090 0.16463868 0.16550279 0.00013853 0.91441647 0.91555585 0.99958828 0.91448068 0.66538351 0.99986790 0.66462587 0.91531650 0.99967585 0.16452537 0.66545947 0.99972362 0.66482985 0.16519149 0.99973265 0.41471470 0.41521286 0.99972629 0.41465291 0.16521505 0.00001439 0.16456856 0.41522824 0.00005059 0.74815216 0.74838010 0.07875115 0.74827653 0.49861239 0.07877212 0.49822862 0.74851249 0.07884200 0.99860144 0.49832605 0.07928259 0.49804973 0.99846611 0.07878600 0.24799404 0.24906126 0.07945199 0.24830742 0.99875232 0.07869392 0.99886088 0.24916516 0.07924239 0.49824914 0.49850513 0.07848223 0.24811598 0.74876254 0.07847803 0.24800604 0.49844969 0.07879641 0.99818872 0.74826719 0.07856452 0.74840321 0.24857992 0.07872638 0.74799636 0.99879001 0.07868491 0.49756471 0.24874078 0.07875719 0.99801457 0.99914517 0.07851760 0.33043995 0.33208767 0.15690458 0.08176943 0.58158644 0.15679947 0.08261725 0.33259532 0.15805830 0.83151889 0.58155172 0.15660564 0.58162603 0.08193165 0.15639085 0.58190520 0.83164544 0.15642034 0.33168466 0.08132212 0.15668085 0.83171461 0.83215076 0.15610084 0.58209386 0.58113766 0.15637643 0.58235630 0.33098277 0.15589120 0.33175683 0.58242593 0.15580693 0.83253495 0.33125779 0.15638600 0.33132487 0.83212291 0.15621748 0.08157929 0.08231086 0.15642829 0.08087373 0.83287144 0.15573913 0.83180122 0.08195407 0.15647559 0.41579866 0.41463207 0.23326138 0.41615787 0.16284033 0.23556038 0.16284211 0.41544385 0.23785633 0.66560682 0.16422294 0.23583753 0.16459958 0.66771157 0.23438256 0.91490174 0.91532501 0.23552910 0.91273212 0.66694762 0.23524561 0.66514624 0.91473491 0.23562178 0.16535316 0.16303825 0.23606692 0.91308133 0.41496330 0.23599701 0.91513562 0.16455705 0.23580150 0.66574256 0.41461022 0.23549066 0.41542311 0.91428159 0.23571995 0.41569835 0.66540240 0.23555206 0.16527500 0.91493122 0.23542808 0.66475890 0.66491984 0.23577385 0.50677926 0.36190217 0.32049971 0.41679085 0.52343505 0.31489188 0.25177984 0.44898804 0.32140819 0.08973414 0.55059455 0.31905112 0.41293176 0.44122121 0.32680974 0.16113856 0.45133617 0.31688037 0.55793833 0.45269867 0.40475953 0.30025726 0.58257716 0.41830439 0.42796905 0.45081988 0.41301963 position of ions in cartesian coordinates (Angst): 11.05623423 6.38920331 29.04684811 9.67150693 8.78768355 29.04458579 8.28668437 6.38960168 29.04524557 6.89952821 8.79014826 29.04018523 12.44327858 3.98755399 0.00222861 11.05710825 1.58870793 29.04582314 9.67219136 3.98710195 29.04313986 2.74278895 1.58908114 0.00402463 15.21338164 8.79074327 29.04044902 13.82727572 6.38870432 29.04857266 12.44265147 8.78844514 29.04299314 5.51301745 6.38943365 29.04438097 8.28663264 1.58609219 29.04464332 6.89961195 3.98668159 29.04445854 5.51307658 1.58631840 0.00041806 4.12635203 3.98682926 0.00146976 12.44329552 7.18559914 2.28791074 11.06009963 4.78744526 2.28851996 9.67315218 7.18687029 2.29055015 13.83383951 4.78469595 2.30335035 11.05677419 9.58680919 2.28892321 4.13014365 2.39137088 2.30827183 8.28949282 9.58955724 2.28624807 12.45550501 2.39236848 2.30218244 8.28747643 4.78641540 2.28009796 6.90156455 7.18927115 2.27997594 5.51274894 4.78588309 2.28922565 15.21479988 7.18451503 2.28248868 9.67546168 2.38674927 2.28719111 13.82970295 9.58991913 2.28598630 6.89533209 2.38829378 2.28808621 16.60359859 9.59332921 2.28112555 5.50446593 3.18855201 4.55845626 4.13056471 5.58412366 4.55540257 2.75969463 3.19342623 4.59197461 12.44276935 5.58379029 4.54977134 6.90261348 0.78666976 4.54353117 11.06170937 7.98507437 4.54438793 4.12815967 0.78081734 4.55195637 13.83412247 7.98992622 4.53510568 9.67512372 5.57981468 4.54311223 8.29131229 3.17794328 4.52901513 6.90680362 5.59218405 4.52656689 11.06654247 3.18058389 4.54339027 8.28619720 7.98965882 4.53849435 1.36074753 0.79031076 4.54461889 5.51361996 7.99684586 4.52459713 9.67640502 0.78688503 4.54599307 6.90841013 3.98110512 6.77680536 5.51659778 1.56351744 6.84359685 4.10840628 3.98889945 6.91029973 8.28987772 1.57679262 6.85164873 5.52632461 6.41105727 6.80937834 15.21748213 8.78852685 6.84268809 13.81656017 6.40372218 6.83445203 12.44519674 8.78286098 6.84538067 2.73704826 1.56541777 6.85831306 12.42356940 3.98428543 6.85628201 11.05823063 1.58000059 6.85060197 9.67939197 3.98089532 6.84157132 9.67402848 8.77850841 6.84823275 8.29743074 6.38888569 6.84335514 6.90426265 8.78474586 6.83975322 11.05606504 6.38425237 6.84979867 7.62479737 3.47481704 9.31128913 7.52255430 5.02578094 9.14836815 5.28040051 4.31097523 9.33768267 4.04706666 5.28655388 9.26920410 7.02402066 4.23640172 9.49461072 4.28848646 4.33352089 9.20613858 8.69531869 4.34660298 11.75924001 6.55840938 5.59363609 12.15275084 7.24394733 4.32856371 11.99921583 -------------------------------------------------------------------------------------------------------- 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) : 0.4215536E+04 (-0.2537984E+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 267, dipolmoment 0.000000 0.000000 -0.000151 electrons x Angstroem Tr[quadrupol] -14401.009774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010776 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64143412 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400506.79912569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32519192 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00117081 eigenvalues EBANDS = 2462.74353917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.53592206 eV energy without entropy = 4215.53709287 energy(sigma->0) = 4215.53631233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4321635E+04 (-0.3928880E+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 267, dipolmoment 0.000000 0.000000 -0.000151 electrons x Angstroem Tr[quadrupol] -14401.009774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010776 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64143412 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400506.79912569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32519192 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00243541 eigenvalues EBANDS = -1858.89042517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.09930688 eV energy without entropy = -106.09687147 energy(sigma->0) = -106.09849508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) :-0.3212754E+03 (-0.3004282E+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 267, dipolmoment 0.000000 0.000000 -0.000151 electrons x Angstroem Tr[quadrupol] -14401.009774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010776 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64143412 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400506.79912569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32519192 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01362804 eigenvalues EBANDS = -2180.18188953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.37470778 eV energy without entropy = -427.38833583 energy(sigma->0) = -427.37925046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10880 total energy-change (2. order) :-0.8475609E+01 (-0.8376899E+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 267, dipolmoment 0.000000 0.000000 -0.000151 electrons x Angstroem Tr[quadrupol] -14401.009774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010776 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64143412 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400506.79912569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32519192 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01387262 eigenvalues EBANDS = -2188.65774341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.85031709 eV energy without entropy = -435.86418971 energy(sigma->0) = -435.85494129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.2817447E+00 (-0.2810226E+00) number of electron 674.0000008 magnetization 69.8753593 augmentation part 188.3442078 magnetization 53.6308278 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000151 electrons x Angstroem Tr[quadrupol] -14401.009774 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010776 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 = 1353.64143412 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400506.79912569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32519192 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01388029 eigenvalues EBANDS = -2188.93949574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.13206174 eV energy without entropy = -436.14594204 energy(sigma->0) = -436.13668851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9709 total energy-change (2. order) : 0.4721482E+02 (-0.1091459E+02) number of electron 674.0000009 magnetization 67.1317569 augmentation part 199.5431295 magnetization 50.7595372 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.823876 electrons x Angstroem Tr[quadrupol] -14387.978606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019858 eV added-field ion interaction 39.196220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72296E+01 rms(broyden)= 0.72288E+01 rms(prec ) = 0.77415E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8975 0.8975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.82857217 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399644.85668896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91059426 PAW double counting = 52057.32540378 -50349.22056933 entropy T*S EENTRO = 0.01080597 eigenvalues EBANDS = -2957.68948821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.91724067 eV energy without entropy = -388.92804664 energy(sigma->0) = -388.92084266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11314 total energy-change (2. order) :-0.3998655E+03 (-0.4144748E+02) number of electron 674.0000008 magnetization 65.5960856 augmentation part 181.5358283 magnetization 47.2916801 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -6.527288 electrons x Angstroem Tr[quadrupol] -14392.138255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.246433 eV added-field ion interaction -446.863144 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14661E+02 rms(broyden)= 0.14660E+02 rms(prec ) = 0.19735E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6025 1.0545 0.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 905.54263269 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400555.43286742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.62911982 PAW double counting = 55915.96946450 -54240.20232153 entropy T*S EENTRO = -0.00024879 eigenvalues EBANDS = -1919.06265261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -788.78274369 eV energy without entropy = -788.78249490 energy(sigma->0) = -788.78266076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10039 total energy-change (2. order) : 0.2932434E+03 (-0.1137383E+02) number of electron 674.0000008 magnetization 62.7164269 augmentation part 196.0852246 magnetization 50.4618300 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.421043 electrons x Angstroem Tr[quadrupol] -14406.147189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.171478 eV added-field ion interaction 129.629059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89972E+01 rms(broyden)= 0.89969E+01 rms(prec ) = 0.10211E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6304 1.3995 0.3379 0.1537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1483.10979116 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400255.33037051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.53984462 PAW double counting = 57801.84375890 -56150.06215563 entropy T*S EENTRO = -0.01695855 eigenvalues EBANDS = -2479.39736742 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.53932777 eV energy without entropy = -495.52236922 energy(sigma->0) = -495.53367492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) : 0.8690697E+02 (-0.6789884E+01) number of electron 674.0000009 magnetization 60.2504718 augmentation part 200.4504171 magnetization 48.0153194 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.158213 electrons x Angstroem Tr[quadrupol] -14380.643572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000732 eV added-field ion interaction -8.943218 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54505E+01 rms(broyden)= 0.54501E+01 rms(prec ) = 0.71812E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7099 1.7334 0.5987 0.3878 0.1198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.70825965 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399620.81628290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.24456654 PAW double counting = 60594.01218961 -58972.64632925 entropy T*S EENTRO = -0.02338724 eigenvalues EBANDS = -2862.88550120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.63235513 eV energy without entropy = -408.60896789 energy(sigma->0) = -408.62455938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10238 total energy-change (2. order) : 0.1987939E+02 (-0.4010926E+01) number of electron 674.0000009 magnetization 58.6304928 augmentation part 200.3723984 magnetization 43.5714069 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.807031 electrons x Angstroem Tr[quadrupol] -14401.850241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.095529 eV added-field ion interaction -80.578719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41330E+01 rms(broyden)= 0.41329E+01 rms(prec ) = 0.57340E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6900 1.8967 0.6011 0.4146 0.4146 0.1229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1272.97796222 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400120.80137325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.71876801 PAW double counting = 61226.72765571 -59600.15067467 entropy T*S EENTRO = -0.00132083 eigenvalues EBANDS = -2277.99810943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.75296259 eV energy without entropy = -388.75164176 energy(sigma->0) = -388.75252231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10236 total energy-change (2. order) : 0.2842114E+01 (-0.2080638E+01) number of electron 674.0000009 magnetization 56.6494639 augmentation part 200.3876895 magnetization 40.6498864 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.295839 electrons x Angstroem Tr[quadrupol] -14414.036799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002560 eV added-field ion interaction -10.543953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42472E+01 rms(broyden)= 0.42465E+01 rms(prec ) = 0.54584E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6851 2.2024 0.7253 0.4243 0.4243 0.1245 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.10569585 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400333.78059257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45825018 PAW double counting = 61710.25280493 -60085.42632434 entropy T*S EENTRO = -0.01328574 eigenvalues EBANDS = -2132.28152683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.91084888 eV energy without entropy = -385.89756313 energy(sigma->0) = -385.90642029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9982 total energy-change (2. order) : 0.8418896E+01 (-0.6566259E+00) number of electron 674.0000009 magnetization 55.8355391 augmentation part 200.4706789 magnetization 40.3921003 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.346143 electrons x Angstroem Tr[quadrupol] -14407.415638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003505 eV added-field ion interaction 13.369593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28246E+01 rms(broyden)= 0.28245E+01 rms(prec ) = 0.35482E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6515 2.0562 0.6680 0.6680 0.4003 0.4003 0.1238 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.01829719 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400194.23928251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.55515361 PAW double counting = 62508.98451326 -60893.24319972 entropy T*S EENTRO = -0.00098686 eigenvalues EBANDS = -2276.34057759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.49195296 eV energy without entropy = -377.49096610 energy(sigma->0) = -377.49162401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10153 total energy-change (2. order) : 0.1832045E+01 (-0.3173770E+00) number of electron 674.0000009 magnetization 55.1702028 augmentation part 201.0051507 magnetization 39.2055040 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.624419 electrons x Angstroem Tr[quadrupol] -14401.092058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011407 eV added-field ion interaction 22.254848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23249E+01 rms(broyden)= 0.23249E+01 rms(prec ) = 0.30000E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6039 2.0608 0.5953 0.5953 0.4570 0.4570 0.1240 0.3217 0.2200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.89565155 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400042.15800921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.55012642 PAW double counting = 62101.83581452 -60483.00011275 entropy T*S EENTRO = -0.00343493 eigenvalues EBANDS = -2438.55407365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.65990840 eV energy without entropy = -375.65647347 energy(sigma->0) = -375.65876343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10214 total energy-change (2. order) : 0.5365873E+00 (-0.1373047E+00) number of electron 674.0000009 magnetization 53.7600561 augmentation part 201.0796681 magnetization 38.1173407 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.686259 electrons x Angstroem Tr[quadrupol] -14396.797647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013778 eV added-field ion interaction 22.411349 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14309E+01 rms(broyden)= 0.14309E+01 rms(prec ) = 0.16697E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6185 2.1144 0.7531 0.7531 0.5950 0.3917 0.3917 0.1239 0.2414 0.2022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.04978136 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399958.84096543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.30180641 PAW double counting = 62078.50232450 -60459.55780167 entropy T*S EENTRO = -0.01386386 eigenvalues EBANDS = -2519.33873205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.12332109 eV energy without entropy = -375.10945723 energy(sigma->0) = -375.11869980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10398 total energy-change (2. order) :-0.3462185E+01 (-0.1070773E+00) number of electron 674.0000009 magnetization 51.6314106 augmentation part 201.1457896 magnetization 35.8516279 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.739912 electrons x Angstroem Tr[quadrupol] -14392.305300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016016 eV added-field ion interaction 24.163525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12582E+01 rms(broyden)= 0.12581E+01 rms(prec ) = 0.14075E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6259 2.0896 0.8106 0.8106 0.6160 0.6160 0.3778 0.3778 0.1239 0.2359 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.79971819 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399882.13529434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.03170871 PAW double counting = 62247.16095325 -60629.74167109 entropy T*S EENTRO = -0.00975845 eigenvalues EBANDS = -2596.46529238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.58550646 eV energy without entropy = -378.57574800 energy(sigma->0) = -378.58225364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10550 total energy-change (2. order) :-0.4686768E+01 (-0.1165466E+00) number of electron 674.0000009 magnetization 49.5097069 augmentation part 200.7367008 magnetization 34.1680086 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.751332 electrons x Angstroem Tr[quadrupol] -14393.658267 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016515 eV added-field ion interaction 44.711691 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13046E+01 rms(broyden)= 0.13046E+01 rms(prec ) = 0.15410E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6515 1.8422 1.0237 1.0237 0.8141 0.8141 0.3802 0.3802 0.1239 0.3320 0.2407 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.34738664 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399928.59121968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.27874130 PAW double counting = 62283.73787170 -60664.97418032 entropy T*S EENTRO = -0.01569402 eigenvalues EBANDS = -2573.82930970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27227443 eV energy without entropy = -383.25658041 energy(sigma->0) = -383.26704309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10887 total energy-change (2. order) :-0.3420110E+01 (-0.1431362E+00) number of electron 674.0000009 magnetization 46.9922688 augmentation part 200.2818250 magnetization 31.7183025 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.560044 electrons x Angstroem Tr[quadrupol] -14396.373495 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009176 eV added-field ion interaction 26.644333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89261E+00 rms(broyden)= 0.89258E+00 rms(prec ) = 0.97761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6701 1.7726 1.7726 0.7567 0.7567 0.8628 0.5937 0.3715 0.3715 0.1239 0.2463 0.2250 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.28736724 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400012.91012723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.90254785 PAW double counting = 62149.10073324 -60527.43641464 entropy T*S EENTRO = -0.00493027 eigenvalues EBANDS = -2475.40569062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.69238478 eV energy without entropy = -386.68745450 energy(sigma->0) = -386.69074135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10735 total energy-change (2. order) :-0.4173049E+01 (-0.9964068E-01) number of electron 674.0000009 magnetization 44.4099164 augmentation part 200.2093313 magnetization 29.6704523 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.537251 electrons x Angstroem Tr[quadrupol] -14397.031490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008444 eV added-field ion interaction 33.574713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67750E+00 rms(broyden)= 0.67749E+00 rms(prec ) = 0.73476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6869 1.9255 1.9255 1.0281 0.6990 0.6990 0.6926 0.3857 0.3857 0.3989 0.1239 0.2472 0.2317 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.21847846 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400030.02326300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.95492257 PAW double counting = 62103.36731827 -60481.14421461 entropy T*S EENTRO = -0.00805982 eigenvalues EBANDS = -2467.00474564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.86543412 eV energy without entropy = -390.85737430 energy(sigma->0) = -390.86274752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10963 total energy-change (2. order) :-0.3633130E+01 (-0.8547797E-01) number of electron 674.0000009 magnetization 41.4446264 augmentation part 200.3303217 magnetization 27.6299992 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.598212 electrons x Angstroem Tr[quadrupol] -14395.699815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010469 eV added-field ion interaction 39.169193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75454E+00 rms(broyden)= 0.75453E+00 rms(prec ) = 0.90284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7219 2.1432 2.1432 0.9388 0.9388 0.7700 0.7700 0.5507 0.3822 0.3822 0.1239 0.3003 0.2492 0.2263 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.81093318 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399996.48870969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.54435238 PAW double counting = 62068.41958828 -60446.64321907 entropy T*S EENTRO = -0.01102940 eigenvalues EBANDS = -2506.90460900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.49856367 eV energy without entropy = -394.48753427 energy(sigma->0) = -394.49488720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11481 total energy-change (2. order) :-0.3455330E+01 (-0.1112545E+00) number of electron 674.0000009 magnetization 39.6153255 augmentation part 200.4367570 magnetization 26.9335469 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.674580 electrons x Angstroem Tr[quadrupol] -14394.556841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013313 eV added-field ion interaction 44.169564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92852E+00 rms(broyden)= 0.92851E+00 rms(prec ) = 0.11513E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7115 2.2281 2.2281 0.9691 0.9691 0.8002 0.8002 0.3796 0.3796 0.4470 0.1239 0.3503 0.3503 0.2303 0.2303 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.80846065 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399965.81378827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.54078943 PAW double counting = 61979.58036967 -60357.76378137 entropy T*S EENTRO = -0.01132351 eigenvalues EBANDS = -2544.06874971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.95389346 eV energy without entropy = -397.94256995 energy(sigma->0) = -397.95011895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10832 total energy-change (2. order) :-0.1390797E+01 (-0.4264536E-01) number of electron 674.0000009 magnetization 36.9809027 augmentation part 200.4239404 magnetization 24.9508975 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.693111 electrons x Angstroem Tr[quadrupol] -14394.402413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014054 eV added-field ion interaction 41.246986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94280E+00 rms(broyden)= 0.94279E+00 rms(prec ) = 0.11818E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7441 2.4005 2.4005 1.1431 1.1431 0.7254 0.7254 0.6342 0.6342 0.3772 0.3772 0.1239 0.3444 0.1873 0.2374 0.2374 0.2141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.88514190 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399962.69849470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.82636078 PAW double counting = 61933.75436815 -60311.79334621 entropy T*S EENTRO = -0.01326197 eigenvalues EBANDS = -2545.07958765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.34469005 eV energy without entropy = -399.33142808 energy(sigma->0) = -399.34026939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11523 total energy-change (2. order) :-0.2343148E+01 (-0.6688932E-01) number of electron 674.0000009 magnetization 31.9541182 augmentation part 200.3492138 magnetization 20.9186084 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.640125 electrons x Angstroem Tr[quadrupol] -14395.074473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011988 eV added-field ion interaction 36.183853 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92856E+00 rms(broyden)= 0.92855E+00 rms(prec ) = 0.11703E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8037 3.2424 2.4190 1.3764 1.3764 0.7136 0.7136 0.6761 0.6761 0.3799 0.3799 0.4382 0.1239 0.2902 0.2460 0.2264 0.1874 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.82407525 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399977.20317913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.25667658 PAW double counting = 61877.80032692 -60255.54702069 entropy T*S EENTRO = -0.01607749 eigenvalues EBANDS = -2526.57676954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.68783844 eV energy without entropy = -401.67176095 energy(sigma->0) = -401.68247928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12676 total energy-change (2. order) :-0.3635392E+01 (-0.1654498E+00) number of electron 674.0000009 magnetization 29.2467796 augmentation part 200.1436447 magnetization 20.6233429 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.464122 electrons x Angstroem Tr[quadrupol] -14397.009845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006302 eV added-field ion interaction 22.080795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86452E+00 rms(broyden)= 0.86451E+00 rms(prec ) = 0.10768E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7903 3.4460 2.4616 1.4272 1.4272 0.7147 0.7147 0.6735 0.6735 0.4743 0.3798 0.3798 0.1239 0.2904 0.2505 0.2255 0.2093 0.1871 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.72670302 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400018.52875455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.66573251 PAW double counting = 61793.58184236 -60170.93047954 entropy T*S EENTRO = -0.02988339 eigenvalues EBANDS = -2472.58252047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.32323041 eV energy without entropy = -405.29334702 energy(sigma->0) = -405.31326928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11480 total energy-change (2. order) :-0.1562988E+01 (-0.3836593E-01) number of electron 674.0000009 magnetization 27.8485136 augmentation part 200.0791733 magnetization 20.4439658 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.353498 electrons x Angstroem Tr[quadrupol] -14398.385833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003656 eV added-field ion interaction 15.763105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75417E+00 rms(broyden)= 0.75417E+00 rms(prec ) = 0.92079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7665 3.5237 2.4588 1.4380 1.4380 0.7124 0.7124 0.6671 0.6671 0.4542 0.3803 0.3803 0.1239 0.2329 0.2329 0.2867 0.2462 0.2264 0.1874 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.41165901 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400040.14437076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.34149692 PAW double counting = 61735.90380486 -60113.05734351 entropy T*S EENTRO = -0.02455843 eigenvalues EBANDS = -2445.09103642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.88621868 eV energy without entropy = -406.86166025 energy(sigma->0) = -406.87803254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10755 total energy-change (2. order) :-0.8506827E+00 (-0.1140247E-01) number of electron 674.0000009 magnetization 25.5201321 augmentation part 200.0645280 magnetization 18.7057446 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.310245 electrons x Angstroem Tr[quadrupol] -14399.036108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002816 eV added-field ion interaction 13.834357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71293E+00 rms(broyden)= 0.71293E+00 rms(prec ) = 0.85868E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7841 3.7404 2.4195 1.4482 1.4482 0.7025 0.7025 0.6066 0.6066 0.6676 0.6676 0.3792 0.3792 0.4292 0.1239 0.2920 0.2465 0.2261 0.2203 0.1878 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.48375051 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400047.71206528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.60984087 PAW double counting = 61708.19083575 -60085.29672177 entropy T*S EENTRO = -0.02316825 eigenvalues EBANDS = -2435.76350292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.73690143 eV energy without entropy = -407.71373317 energy(sigma->0) = -407.72917867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11659 total energy-change (2. order) :-0.1338665E+01 (-0.2153333E-01) number of electron 674.0000009 magnetization 23.5891094 augmentation part 200.0408637 magnetization 17.8484190 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.233940 electrons x Angstroem Tr[quadrupol] -14400.036587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001601 eV added-field ion interaction 10.431778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71142E+00 rms(broyden)= 0.71142E+00 rms(prec ) = 0.84593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7702 3.7734 2.4350 1.4556 1.4556 0.7320 0.7320 0.7114 0.7114 0.6709 0.6709 0.3791 0.3791 0.4382 0.2943 0.1239 0.2488 0.2259 0.2259 0.1875 0.1875 0.1351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.08238691 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400058.69948742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.48191691 PAW double counting = 61677.74147025 -60054.86684838 entropy T*S EENTRO = -0.01792620 eigenvalues EBANDS = -2421.57120765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.07556593 eV energy without entropy = -409.05763973 energy(sigma->0) = -409.06959053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11256 total energy-change (2. order) :-0.8066658E+00 (-0.1241022E-01) number of electron 674.0000009 magnetization 23.8625033 augmentation part 200.0162717 magnetization 18.9910696 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.207217 electrons x Angstroem Tr[quadrupol] -14401.286058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001256 eV added-field ion interaction 16.659247 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66291E+00 rms(broyden)= 0.66291E+00 rms(prec ) = 0.77546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7472 3.7907 2.3985 1.4482 1.4482 0.6845 0.6845 0.7026 0.7026 0.6706 0.6706 0.3822 0.3790 0.3790 0.4307 0.1239 0.2952 0.2502 0.2305 0.2283 0.1882 0.1882 0.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.31020052 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400068.41870493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.78332618 PAW double counting = 61653.30958083 -60030.41266558 entropy T*S EENTRO = -0.01432683 eigenvalues EBANDS = -2418.21377159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.88223175 eV energy without entropy = -409.86790492 energy(sigma->0) = -409.87745614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10412 total energy-change (2. order) : 0.5946935E-01 (-0.7386242E-03) number of electron 674.0000009 magnetization 21.7717079 augmentation part 200.0220605 magnetization 16.7807489 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.245474 electrons x Angstroem Tr[quadrupol] -14401.456368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001763 eV added-field ion interaction 24.129354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64798E+00 rms(broyden)= 0.64798E+00 rms(prec ) = 0.75010E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7826 3.9807 2.3734 1.4604 1.4604 0.9901 0.9901 0.7015 0.7015 0.6549 0.6549 0.5887 0.5887 0.3787 0.3787 0.4104 0.1239 0.2951 0.2523 0.2387 0.2272 0.1878 0.1906 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.77980109 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400066.81484182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.80400038 PAW double counting = 61657.66318497 -60034.79246512 entropy T*S EENTRO = -0.01586586 eigenvalues EBANDS = -2427.22070571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.82276240 eV energy without entropy = -409.80689654 energy(sigma->0) = -409.81747378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13044 total energy-change (2. order) :-0.8751948E+00 (-0.1009751E-01) number of electron 674.0000009 magnetization 18.6121638 augmentation part 199.9970959 magnetization 14.5401443 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.153079 electrons x Angstroem Tr[quadrupol] -14402.327660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000686 eV added-field ion interaction 9.109708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53558E+00 rms(broyden)= 0.53557E+00 rms(prec ) = 0.56672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8574 4.1718 2.2339 1.9837 1.9837 1.4290 1.4290 0.7303 0.7303 0.7199 0.7199 0.6587 0.6587 0.3784 0.3784 0.4050 0.1239 0.3047 0.2696 0.2485 0.2417 0.2274 0.1876 0.1915 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.76123221 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400084.95583248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.96776527 PAW double counting = 61641.67211198 -60018.80357371 entropy T*S EENTRO = -0.01373981 eigenvalues EBANDS = -2394.10005034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.69795722 eV energy without entropy = -410.68421741 energy(sigma->0) = -410.69337728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14021 total energy-change (2. order) :-0.1472965E+01 (-0.1543025E-01) number of electron 674.0000009 magnetization 13.6692839 augmentation part 199.9732913 magnetization 10.7422529 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.096361 electrons x Angstroem Tr[quadrupol] -14404.342514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000272 eV added-field ion interaction 3.721881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47146E+00 rms(broyden)= 0.47145E+00 rms(prec ) = 0.50979E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8988 4.7625 2.5661 2.5661 2.1217 1.3697 1.3697 0.7326 0.7326 0.7516 0.7516 0.6670 0.6670 0.3783 0.3783 0.4131 0.1239 0.3031 0.2700 0.2700 0.2552 0.2406 0.2272 0.1876 0.1912 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.37381873 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400111.42716311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.59934395 PAW double counting = 61643.73129560 -60021.04510715 entropy T*S EENTRO = 0.00299879 eigenvalues EBANDS = -2362.18023854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.17092207 eV energy without entropy = -412.17392086 energy(sigma->0) = -412.17192167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14757 total energy-change (2. order) :-0.1249189E+01 (-0.2402378E-01) number of electron 674.0000009 magnetization 5.3720940 augmentation part 199.9718666 magnetization 3.3096325 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.018684 electrons x Angstroem Tr[quadrupol] -14407.202175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -0.610179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50248E+00 rms(broyden)= 0.50247E+00 rms(prec ) = 0.66375E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0727 10.6047 2.0449 2.0449 2.0573 1.3279 1.3279 0.7303 0.7303 0.8016 0.8016 0.7482 0.6239 0.6239 0.3783 0.3783 0.3964 0.3964 0.1239 0.2927 0.2517 0.2399 0.2273 0.1916 0.1872 0.1872 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.04202045 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400143.83095633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.62968176 PAW double counting = 61628.93882530 -60006.41338728 entropy T*S EENTRO = 0.01446294 eigenvalues EBANDS = -2325.57488794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.42011144 eV energy without entropy = -413.43457438 energy(sigma->0) = -413.42493242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16073 total energy-change (2. order) :-0.9823902E+00 (-0.6156858E-01) number of electron 674.0000009 magnetization 6.6619053 augmentation part 200.0015519 magnetization 6.1368979 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.433200 electrons x Angstroem Tr[quadrupol] -14410.327510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005490 eV added-field ion interaction -28.364686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44927E+00 rms(broyden)= 0.44926E+00 rms(prec ) = 0.49855E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0910 11.7192 1.9961 1.8005 1.8005 1.5194 1.5194 0.7224 0.7224 0.8119 0.7572 0.7572 0.7294 0.7294 0.5531 0.3784 0.3784 0.3627 0.3435 0.1239 0.2898 0.2507 0.2394 0.2274 0.1876 0.1914 0.1747 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.28203395 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400182.22279048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79278951 PAW double counting = 61538.18144593 -59915.57195440 entropy T*S EENTRO = 0.00522726 eigenvalues EBANDS = -2259.64338307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.40250165 eV energy without entropy = -414.40772891 energy(sigma->0) = -414.40424407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14635 total energy-change (2. order) :-0.8133484E+00 (-0.1687787E-01) number of electron 674.0000009 magnetization 8.0496863 augmentation part 199.9654864 magnetization 7.1711410 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.405163 electrons x Angstroem Tr[quadrupol] -14409.536253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004802 eV added-field ion interaction -33.782058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36724E+00 rms(broyden)= 0.36723E+00 rms(prec ) = 0.41253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1239 12.5108 1.8736 1.8736 1.9669 1.7332 1.7332 0.9336 0.9336 0.7214 0.7214 0.7638 0.7638 0.6530 0.6530 0.3783 0.3783 0.3694 0.3694 0.1239 0.2897 0.2897 0.2482 0.2399 0.2273 0.1876 0.1914 0.1731 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.86534976 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400180.08016192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.05631112 PAW double counting = 61561.41106707 -59938.84158434 entropy T*S EENTRO = 0.00664713 eigenvalues EBANDS = -2256.40760850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21585002 eV energy without entropy = -415.22249715 energy(sigma->0) = -415.21806573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14073 total energy-change (2. order) :-0.5645583E+00 (-0.1153212E-01) number of electron 674.0000009 magnetization 6.9690987 augmentation part 199.9100010 magnetization 5.7354149 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.401950 electrons x Angstroem Tr[quadrupol] -14409.210820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004727 eV added-field ion interaction -35.912683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39388E+00 rms(broyden)= 0.39388E+00 rms(prec ) = 0.44343E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1745 14.3983 1.9779 1.9779 1.9809 1.7011 1.7011 1.0509 1.0509 0.7256 0.7256 0.7673 0.7673 0.6174 0.6174 0.3783 0.3783 0.3952 0.3952 0.3652 0.1239 0.2914 0.2502 0.2427 0.2280 0.2333 0.1876 0.1914 0.1739 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.73479985 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400178.74086779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.54172195 PAW double counting = 61595.03903908 -59972.43257300 entropy T*S EENTRO = 0.00794404 eigenvalues EBANDS = -2255.70460206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78040827 eV energy without entropy = -415.78835232 energy(sigma->0) = -415.78305629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12738 total energy-change (2. order) :-0.3100283E+00 (-0.6058847E-02) number of electron 674.0000009 magnetization 4.5764739 augmentation part 199.8948524 magnetization 3.5955002 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.495024 electrons x Angstroem Tr[quadrupol] -14409.459755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007169 eV added-field ion interaction -45.705486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33671E+00 rms(broyden)= 0.33671E+00 rms(prec ) = 0.35927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2536 17.4663 1.8527 1.8527 1.9752 1.6420 1.6420 1.2504 1.2504 0.7299 0.7299 0.7699 0.7699 0.6186 0.6186 0.5152 0.3783 0.3783 0.4507 0.3791 0.1239 0.2981 0.2880 0.2502 0.2394 0.2274 0.1876 0.1915 0.1898 0.1733 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.93955499 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400178.81933980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.16147684 PAW double counting = 61591.93560602 -59969.30395640 entropy T*S EENTRO = 0.00878583 eigenvalues EBANDS = -2245.78669375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09043661 eV energy without entropy = -416.09922244 energy(sigma->0) = -416.09336522 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12427 total energy-change (2. order) :-0.4014525E+00 (-0.5400804E-02) number of electron 674.0000009 magnetization 2.7502682 augmentation part 199.9410336 magnetization 2.1299443 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.589835 electrons x Angstroem Tr[quadrupol] -14410.223775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010178 eV added-field ion interaction -52.699460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25660E+00 rms(broyden)= 0.25659E+00 rms(prec ) = 0.27411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3105 19.8565 1.8515 1.8515 1.7817 1.5583 1.5583 1.5132 1.5132 0.7290 0.7290 0.7509 0.7509 0.6743 0.6743 0.6047 0.3783 0.3783 0.4593 0.3659 0.3659 0.1239 0.2909 0.2620 0.2469 0.2388 0.2273 0.1876 0.1913 0.1730 0.1730 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.94257140 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400176.65369302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.61859328 PAW double counting = 61580.69123564 -59958.21684594 entropy T*S EENTRO = 0.00426902 eigenvalues EBANDS = -2240.65214913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49188911 eV energy without entropy = -416.49615812 energy(sigma->0) = -416.49331211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11597 total energy-change (2. order) :-0.1698233E+00 (-0.2905240E-02) number of electron 674.0000009 magnetization 2.3087911 augmentation part 200.0057588 magnetization 2.0724062 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.604520 electrons x Angstroem Tr[quadrupol] -14410.691595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010691 eV added-field ion interaction -52.207829 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21290E+00 rms(broyden)= 0.21290E+00 rms(prec ) = 0.24402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 20.8451 2.1472 2.1472 1.5782 1.5730 1.5730 1.4718 1.4718 0.7250 0.7250 0.7628 0.7628 0.7131 0.7131 0.6069 0.4827 0.4827 0.3783 0.3783 0.3866 0.1239 0.3286 0.2909 0.2522 0.2440 0.2274 0.2367 0.1876 0.1913 0.1737 0.1717 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.43368991 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400166.35964251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.24802374 PAW double counting = 61588.90640306 -59966.76939689 entropy T*S EENTRO = 0.00398729 eigenvalues EBANDS = -2250.89890669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66171243 eV energy without entropy = -416.66569972 energy(sigma->0) = -416.66304153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10337 total energy-change (2. order) :-0.9037261E-01 (-0.8147565E-03) number of electron 674.0000009 magnetization 1.6457551 augmentation part 200.0270083 magnetization 1.4917860 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.583930 electrons x Angstroem Tr[quadrupol] -14410.548339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009975 eV added-field ion interaction -48.687461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18838E+00 rms(broyden)= 0.18838E+00 rms(prec ) = 0.22131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 22.1403 2.3295 2.3295 1.4737 1.4737 1.5429 1.5429 1.5550 0.7248 0.7248 0.7713 0.7713 0.8121 0.8121 0.5813 0.5813 0.5945 0.3783 0.3783 0.3839 0.3839 0.1239 0.2984 0.2883 0.2501 0.2273 0.2417 0.2381 0.1876 0.1914 0.1734 0.1713 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.95477336 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400153.82311996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04626167 PAW double counting = 61606.37373519 -59984.44617043 entropy T*S EENTRO = 0.00374664 eigenvalues EBANDS = -2266.63544116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75208504 eV energy without entropy = -416.75583168 energy(sigma->0) = -416.75333392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10569 total energy-change (2. order) :-0.6140671E-01 (-0.7636311E-03) number of electron 674.0000009 magnetization 1.1913079 augmentation part 200.0582473 magnetization 1.1573859 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.556469 electrons x Angstroem Tr[quadrupol] -14410.207962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009059 eV added-field ion interaction -44.737445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17295E+00 rms(broyden)= 0.17295E+00 rms(prec ) = 0.20655E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3617 22.8198 2.3870 2.3870 1.4952 1.4952 1.6122 1.5013 1.5013 0.9308 0.9308 0.7283 0.7283 0.7593 0.7593 0.6297 0.6297 0.6002 0.3783 0.3783 0.4138 0.3766 0.1239 0.3196 0.2891 0.2836 0.2479 0.2398 0.2274 0.2343 0.1876 0.1914 0.1737 0.1710 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.90570610 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400136.43954355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.86190662 PAW double counting = 61614.34157239 -59992.56051828 entropy T*S EENTRO = 0.00228095 eigenvalues EBANDS = -2287.69902563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81349175 eV energy without entropy = -416.81577270 energy(sigma->0) = -416.81425207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10462 total energy-change (2. order) :-0.7543789E-02 (-0.4608761E-03) number of electron 674.0000009 magnetization 1.0863128 augmentation part 200.0771653 magnetization 1.1316902 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.535313 electrons x Angstroem Tr[quadrupol] -14409.835135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008383 eV added-field ion interaction -41.439466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15272E+00 rms(broyden)= 0.15272E+00 rms(prec ) = 0.17996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3425 22.9304 2.4198 2.4198 1.5067 1.5067 1.6426 1.4655 1.4655 1.0361 1.0361 0.7296 0.7296 0.7604 0.7604 0.6461 0.6461 0.6039 0.3783 0.3783 0.4117 0.1239 0.3704 0.3280 0.3280 0.2916 0.2494 0.2434 0.2349 0.2298 0.2257 0.1876 0.1914 0.1735 0.1712 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.20435989 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400122.26007732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77300010 PAW double counting = 61613.30287219 -59991.56772229 entropy T*S EENTRO = 0.00314676 eigenvalues EBANDS = -2305.05074453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82103554 eV energy without entropy = -416.82418230 energy(sigma->0) = -416.82208446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10641 total energy-change (2. order) :-0.9326420E-01 (-0.3309106E-03) number of electron 674.0000009 magnetization 1.1830416 augmentation part 200.0925838 magnetization 1.2343055 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.496942 electrons x Angstroem Tr[quadrupol] -14409.298398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007225 eV added-field ion interaction -36.986369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13319E+00 rms(broyden)= 0.13319E+00 rms(prec ) = 0.15568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3284 22.8488 2.5230 2.5230 1.5200 1.5200 1.6351 1.3516 1.3516 1.2462 1.2462 0.7289 0.7289 0.7850 0.7850 0.6659 0.6659 0.5980 0.3783 0.3783 0.4489 0.4489 0.3758 0.3505 0.1239 0.2926 0.2805 0.2490 0.2273 0.2393 0.2372 0.1914 0.1876 0.1660 0.1708 0.1740 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.65861604 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400106.35994325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61315661 PAW double counting = 61614.10019079 -59992.39773943 entropy T*S EENTRO = 0.00228250 eigenvalues EBANDS = -2325.30499265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91429974 eV energy without entropy = -416.91658224 energy(sigma->0) = -416.91506057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11509 total energy-change (2. order) :-0.1324670E+00 (-0.5776530E-03) number of electron 674.0000009 magnetization 1.5520174 augmentation part 200.1119227 magnetization 1.5552468 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.419013 electrons x Angstroem Tr[quadrupol] -14408.287535 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005136 eV added-field ion interaction -29.936149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10914E+00 rms(broyden)= 0.10914E+00 rms(prec ) = 0.12936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 22.6199 2.7753 2.7753 1.5230 1.5230 1.7261 1.4947 1.4947 1.2238 1.2238 0.7275 0.7275 0.7762 0.7762 0.7531 0.7531 0.5796 0.5796 0.5190 0.3783 0.3783 0.3787 0.3777 0.1239 0.3068 0.2896 0.2787 0.2480 0.2273 0.2399 0.2364 0.1876 0.1914 0.1736 0.1710 0.1657 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.71092463 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400080.03091093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38992684 PAW double counting = 61619.90703359 -59998.26480965 entropy T*S EENTRO = 0.00237335 eigenvalues EBANDS = -2358.53543420 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04676671 eV energy without entropy = -417.04914006 energy(sigma->0) = -417.04755783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13083 total energy-change (2. order) :-0.1480230E+00 (-0.1603137E-02) number of electron 674.0000009 magnetization 1.6570551 augmentation part 200.1366902 magnetization 1.5283418 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.268257 electrons x Angstroem Tr[quadrupol] -14406.360199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002105 eV added-field ion interaction -14.363186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73918E-01 rms(broyden)= 0.73914E-01 rms(prec ) = 0.82910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3221 22.5915 2.8952 2.8952 1.8500 1.5237 1.5237 1.5375 1.5375 1.2559 1.2559 0.8708 0.8708 0.7271 0.7271 0.7560 0.7560 0.6194 0.6194 0.4832 0.4832 0.3783 0.3783 0.3677 0.3500 0.1239 0.3013 0.2891 0.2667 0.2476 0.2273 0.2390 0.2366 0.1876 0.1914 0.1736 0.1710 0.1662 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.28691875 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -400030.55137914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09324755 PAW double counting = 61633.73389796 -60012.19034198 entropy T*S EENTRO = 0.00168743 eigenvalues EBANDS = -2423.34294994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19478972 eV energy without entropy = -417.19647715 energy(sigma->0) = -417.19535220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12125 total energy-change (2. order) :-0.7839823E-01 (-0.7533827E-03) number of electron 674.0000009 magnetization 1.4736672 augmentation part 200.1574520 magnetization 1.2805423 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.169789 electrons x Angstroem Tr[quadrupol] -14404.842680 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000843 eV added-field ion interaction -8.584346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59676E-01 rms(broyden)= 0.59673E-01 rms(prec ) = 0.61300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3290 22.6343 2.9234 2.9234 2.2516 1.5239 1.5239 1.6116 1.6116 1.4046 1.4046 0.9424 0.9424 0.7274 0.7274 0.7670 0.7670 0.6433 0.6433 0.5226 0.5226 0.3783 0.3783 0.3926 0.3686 0.1239 0.3341 0.2899 0.2899 0.2538 0.2463 0.2273 0.2381 0.2360 0.1876 0.1914 0.1736 0.1710 0.1662 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.06702055 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399996.36242169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91550440 PAW double counting = 61641.77190806 -60020.30163195 entropy T*S EENTRO = 0.00150388 eigenvalues EBANDS = -2463.13920086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27318795 eV energy without entropy = -417.27469183 energy(sigma->0) = -417.27368924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12312 total energy-change (2. order) :-0.9850623E-01 (-0.9536024E-03) number of electron 674.0000009 magnetization 1.0055827 augmentation part 200.1871030 magnetization 0.8021932 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.058816 electrons x Angstroem Tr[quadrupol] -14403.149998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction -1.920758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51289E-01 rms(broyden)= 0.51285E-01 rms(prec ) = 0.53196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3715 22.6651 5.4755 2.4020 2.4020 1.5202 1.5202 1.7098 1.7098 1.3588 1.3588 1.0055 1.0055 0.7274 0.7274 0.7713 0.7713 0.6735 0.6735 0.5698 0.5698 0.4973 0.3783 0.3783 0.3650 0.3650 0.1239 0.3132 0.2903 0.2808 0.2499 0.2273 0.2439 0.2387 0.2361 0.1876 0.1914 0.1736 0.1710 0.1662 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.73135010 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399957.87036445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.71570338 PAW double counting = 61645.80073026 -60024.40269358 entropy T*S EENTRO = 0.00100602 eigenvalues EBANDS = -2508.12155557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37169419 eV energy without entropy = -417.37270020 energy(sigma->0) = -417.37202952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12958 total energy-change (2. order) :-0.8212464E-01 (-0.1488675E-02) number of electron 674.0000009 magnetization 0.6648005 augmentation part 200.2164546 magnetization 0.5093437 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.062444 electrons x Angstroem Tr[quadrupol] -14400.831925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction 1.852947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62834E-01 rms(broyden)= 0.62831E-01 rms(prec ) = 0.73617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4038 22.7816 7.4492 2.3348 2.3348 1.5189 1.5189 1.7250 1.7250 1.3489 1.3489 1.3379 0.7273 0.7273 0.7702 0.7702 0.8175 0.8175 0.6446 0.6446 0.5480 0.5480 0.3783 0.3783 0.3989 0.3764 0.3439 0.1239 0.3025 0.2910 0.2775 0.2484 0.2273 0.2419 0.2388 0.2352 0.1876 0.1914 0.1736 0.1710 0.1663 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.50504266 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399909.22647206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52234940 PAW double counting = 61651.84158821 -60030.52331651 entropy T*S EENTRO = 0.00069508 eigenvalues EBANDS = -2560.34783526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45381883 eV energy without entropy = -417.45451391 energy(sigma->0) = -417.45405052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11728 total energy-change (2. order) :-0.6728588E-01 (-0.6380228E-03) number of electron 674.0000009 magnetization 0.4431030 augmentation part 200.2265472 magnetization 0.3347574 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.130424 electrons x Angstroem Tr[quadrupol] -14399.449962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000498 eV added-field ion interaction 3.870161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69954E-01 rms(broyden)= 0.69953E-01 rms(prec ) = 0.84366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 22.9962 8.2062 2.2124 2.2124 1.9275 1.5182 1.5182 1.5473 1.5473 1.3910 1.3910 0.9364 0.9364 0.7273 0.7273 0.7707 0.7707 0.6387 0.6387 0.5922 0.5194 0.5194 0.3783 0.3783 0.3672 0.3672 0.1239 0.3287 0.2931 0.2852 0.2741 0.2484 0.2273 0.2413 0.2378 0.2351 0.1876 0.1914 0.1736 0.1710 0.1663 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.52187295 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399881.68050515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40469886 PAW double counting = 61658.34128293 -60037.07415618 entropy T*S EENTRO = 0.00057593 eigenvalues EBANDS = -2589.80900368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52110470 eV energy without entropy = -417.52168063 energy(sigma->0) = -417.52129668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10979 total energy-change (2. order) :-0.5304466E-01 (-0.2506276E-03) number of electron 674.0000009 magnetization 0.1847163 augmentation part 200.2239455 magnetization 0.1182719 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.148913 electrons x Angstroem Tr[quadrupol] -14399.205362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000649 eV added-field ion interaction 9.750403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57599E-01 rms(broyden)= 0.57599E-01 rms(prec ) = 0.67574E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4170 23.1617 8.5808 2.3684 2.1982 2.1982 1.5165 1.5165 1.5039 1.5039 1.4478 1.4478 1.0134 1.0134 0.7274 0.7274 0.7727 0.7727 0.6658 0.6658 0.5702 0.5702 0.5490 0.3783 0.3783 0.4350 0.3623 0.3623 0.1239 0.3184 0.2883 0.2872 0.2635 0.2483 0.2273 0.2400 0.2380 0.2354 0.1876 0.1914 0.1736 0.1710 0.1663 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.40196434 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399876.02310437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35241560 PAW double counting = 61661.50827486 -60040.25685248 entropy T*S EENTRO = 0.00045476 eigenvalues EBANDS = -2601.33143173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57414936 eV energy without entropy = -417.57460412 energy(sigma->0) = -417.57430095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11621 total energy-change (2. order) :-0.7366136E-01 (-0.4144098E-03) number of electron 674.0000009 magnetization -0.0266871 augmentation part 200.2139894 magnetization -0.0375612 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.124105 electrons x Angstroem Tr[quadrupol] -14399.224478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000451 eV added-field ion interaction 10.347729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51001E-01 rms(broyden)= 0.51001E-01 rms(prec ) = 0.62467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4441 23.3937 9.2900 2.5269 2.5269 2.1710 1.8486 1.8486 1.5152 1.5152 1.3466 1.3466 1.0789 1.0789 0.7274 0.7274 0.7714 0.7714 0.6910 0.6910 0.6517 0.6517 0.5159 0.5159 0.3783 0.3783 0.3685 0.3685 0.1239 0.3473 0.3055 0.2886 0.2789 0.2563 0.2476 0.2273 0.2404 0.2378 0.2343 0.1876 0.1914 0.1736 0.1710 0.1663 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.99948811 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399877.76838520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29988400 PAW double counting = 61663.69885042 -60042.45017693 entropy T*S EENTRO = 0.00056112 eigenvalues EBANDS = -2600.20216189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64781072 eV energy without entropy = -417.64837184 energy(sigma->0) = -417.64799776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11868 total energy-change (2. order) :-0.5750950E-01 (-0.3875456E-03) number of electron 674.0000009 magnetization -0.0950509 augmentation part 200.2010979 magnetization -0.0604987 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.090980 electrons x Angstroem Tr[quadrupol] -14399.422097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000242 eV added-field ion interaction 8.400185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30028E-01 rms(broyden)= 0.30027E-01 rms(prec ) = 0.34845E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4399 23.8350 7.8401 2.7859 1.5581 1.5581 1.9234 1.8079 1.8079 1.3264 1.3264 0.7349 0.7349 0.8001 0.8001 0.7653 0.7653 0.5960 0.5960 0.5637 0.4215 0.4215 0.3571 0.3571 0.3320 0.3320 0.1553 0.1553 0.1655 0.1680 0.1712 0.1909 0.1909 0.2896 0.2829 0.2798 0.2538 0.2289 0.2448 0.2347 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.05215208 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399884.72692614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26820734 PAW double counting = 61663.36389806 -60042.09318231 entropy T*S EENTRO = 0.00069417 eigenvalues EBANDS = -2591.34429307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70532021 eV energy without entropy = -417.70601439 energy(sigma->0) = -417.70555160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11492 total energy-change (2. order) : 0.9518545E-02 (-0.2165802E-03) number of electron 674.0000009 magnetization 0.0701941 augmentation part 200.1866318 magnetization 0.1257393 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.046115 electrons x Angstroem Tr[quadrupol] -14399.991195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000062 eV added-field ion interaction 4.533007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18913E-01 rms(broyden)= 0.18911E-01 rms(prec ) = 0.20901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4411 23.5182 8.4525 2.7950 1.5614 1.5614 2.0127 2.0127 1.8850 1.3638 1.3638 0.8886 0.8886 0.7529 0.7529 0.7881 0.7881 0.6368 0.6368 0.5585 0.4569 0.4125 0.4125 0.3509 0.3509 0.3380 0.3158 0.1513 0.1564 0.1655 0.1682 0.1712 0.1907 0.1907 0.2857 0.2797 0.2738 0.2291 0.2501 0.2447 0.2343 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.18515456 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399900.57357427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32743222 PAW double counting = 61657.47046621 -60036.13449721 entropy T*S EENTRO = 0.00099083 eigenvalues EBANDS = -2571.74590365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69580167 eV energy without entropy = -417.69679250 energy(sigma->0) = -417.69613195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11107 total energy-change (2. order) :-0.3889034E-01 (-0.1281130E-03) number of electron 674.0000009 magnetization 0.1442749 augmentation part 200.1795952 magnetization 0.1574725 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.033357 electrons x Angstroem Tr[quadrupol] -14399.964450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 2.184104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12342E-01 rms(broyden)= 0.12340E-01 rms(prec ) = 0.13582E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4423 23.3008 9.0239 2.7532 2.1362 2.1362 1.9365 1.5643 1.5643 1.4177 1.4177 0.9672 0.9672 0.7738 0.7738 0.7960 0.7960 0.6590 0.6590 0.5990 0.4879 0.4879 0.4155 0.1309 0.3956 0.3420 0.3420 0.3360 0.1631 0.1656 0.1693 0.1713 0.1907 0.1907 0.3137 0.2834 0.2834 0.2705 0.2294 0.2344 0.2376 0.2484 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.83628074 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399903.50535397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30023700 PAW double counting = 61654.42276820 -60033.04776663 entropy T*S EENTRO = 0.00087562 eigenvalues EBANDS = -2566.51586264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73469201 eV energy without entropy = -417.73556764 energy(sigma->0) = -417.73498389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11060 total energy-change (2. order) :-0.2663844E-01 (-0.8495338E-04) number of electron 674.0000009 magnetization 0.1110742 augmentation part 200.1767231 magnetization 0.1009460 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.015320 electrons x Angstroem Tr[quadrupol] -14399.981169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.774552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17903E-01 rms(broyden)= 0.17902E-01 rms(prec ) = 0.24967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 23.2618 9.6782 2.6826 2.3035 2.3035 1.9756 1.5622 1.5622 1.4521 1.4521 1.0519 1.0519 0.7458 0.7458 0.8077 0.8077 0.8226 0.6049 0.6049 0.4892 0.4892 0.4199 0.4199 0.1307 0.3579 0.3579 0.3248 0.3248 0.1634 0.1655 0.1696 0.1714 0.1907 0.1907 0.3067 0.2832 0.2832 0.2692 0.2294 0.2342 0.2378 0.2481 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.42675483 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399905.15960035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27734022 PAW double counting = 61651.64146524 -60030.24302718 entropy T*S EENTRO = 0.00084306 eigenvalues EBANDS = -2563.47923592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76133045 eV energy without entropy = -417.76217351 energy(sigma->0) = -417.76161147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10989 total energy-change (2. order) :-0.4541254E-01 (-0.6103602E-04) number of electron 674.0000009 magnetization 0.0282944 augmentation part 200.1788446 magnetization 0.0162848 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.002652 electrons x Angstroem Tr[quadrupol] -14399.977035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.110339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18283E-01 rms(broyden)= 0.18283E-01 rms(prec ) = 0.26644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4737 23.4145 10.7565 2.6604 2.5318 2.5318 1.5668 1.5668 1.9525 1.4316 1.4316 1.1446 1.1446 0.9354 0.7360 0.7360 0.8270 0.8270 0.6636 0.6636 0.5664 0.5664 0.5050 0.4136 0.4136 0.1292 0.3522 0.3522 0.3274 0.3274 0.1631 0.1655 0.1692 0.1713 0.1906 0.1906 0.2975 0.2814 0.2814 0.2645 0.2294 0.2343 0.2378 0.2479 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76254804 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399905.31388817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22799064 PAW double counting = 61649.36157084 -60027.95696462 entropy T*S EENTRO = 0.00087307 eigenvalues EBANDS = -2562.66300246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80674299 eV energy without entropy = -417.80761606 energy(sigma->0) = -417.80703401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11168 total energy-change (2. order) :-0.4168146E-01 (-0.5073636E-04) number of electron 674.0000009 magnetization -0.0696839 augmentation part 200.1807174 magnetization -0.0691274 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.002354 electrons x Angstroem Tr[quadrupol] -14399.962114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.168145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90238E-02 rms(broyden)= 0.90232E-02 rms(prec ) = 0.12348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3553 20.0566 7.1919 1.9026 1.9026 2.2971 2.2542 2.2542 2.0463 1.2562 1.2562 0.9528 0.8403 0.7490 0.7490 0.7257 0.5109 0.5109 0.5613 0.5613 0.4589 0.4589 0.0918 0.3987 0.3739 0.3528 0.1649 0.1658 0.1705 0.1747 0.1923 0.3163 0.2184 0.2946 0.2829 0.2829 0.2642 0.2335 0.2373 0.2490 0.2511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48406485 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399905.37506529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18464524 PAW double counting = 61648.01440023 -60026.60944803 entropy T*S EENTRO = 0.00103032 eigenvalues EBANDS = -2562.32218143 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84842445 eV energy without entropy = -417.84945478 energy(sigma->0) = -417.84876789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10322 total energy-change (2. order) : 0.7308608E-03 (-0.1283522E-04) number of electron 674.0000009 magnetization -0.0283271 augmentation part 200.1828309 magnetization -0.0063409 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.005818 electrons x Angstroem Tr[quadrupol] -14399.999305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.502435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77564E-02 rms(broyden)= 0.77561E-02 rms(prec ) = 0.99976E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 20.2308 8.4205 1.8917 1.8917 2.3094 2.3094 2.3071 2.0345 1.2478 1.2478 1.1601 0.8772 0.7481 0.7481 0.7115 0.6218 0.6218 0.5272 0.5272 0.4637 0.4637 0.0871 0.4135 0.3739 0.3587 0.3421 0.1648 0.1660 0.1705 0.1749 0.1923 0.3120 0.2170 0.2876 0.2853 0.2758 0.2644 0.2336 0.2491 0.2513 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14977357 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399905.96670422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18556913 PAW double counting = 61647.96563926 -60026.57093280 entropy T*S EENTRO = 0.00105783 eigenvalues EBANDS = -2561.38622601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84769359 eV energy without entropy = -417.84875142 energy(sigma->0) = -417.84804620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9860 total energy-change (2. order) :-0.1213232E-01 (-0.1419008E-04) number of electron 674.0000009 magnetization 0.0058074 augmentation part 200.1806968 magnetization 0.0171751 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.013681 electrons x Angstroem Tr[quadrupol] -14400.016997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -1.263191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61906E-02 rms(broyden)= 0.61904E-02 rms(prec ) = 0.86299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3804 20.1222 8.8078 1.8763 1.8763 2.6460 2.3484 2.2505 2.1560 1.3938 1.2340 1.2340 0.8734 0.6855 0.6855 0.7663 0.7325 0.7325 0.4890 0.4890 0.5502 0.5238 0.5238 0.0881 0.3830 0.3740 0.3559 0.1648 0.1657 0.1705 0.1739 0.1923 0.2170 0.3200 0.3029 0.2864 0.2864 0.2338 0.2375 0.2465 0.2518 0.2660 0.2622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.38901281 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399907.34351530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18000955 PAW double counting = 61648.57984898 -60027.18231141 entropy T*S EENTRO = 0.00107471 eigenvalues EBANDS = -2559.25807491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85982591 eV energy without entropy = -417.86090062 energy(sigma->0) = -417.86018415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9014 total energy-change (2. order) :-0.3039562E-02 (-0.7285629E-05) number of electron 674.0000009 magnetization 0.0052165 augmentation part 200.1796370 magnetization 0.0081409 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.023361 electrons x Angstroem Tr[quadrupol] -14400.106156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -1.947841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54432E-02 rms(broyden)= 0.54430E-02 rms(prec ) = 0.78423E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 20.1997 9.1326 3.2076 1.8731 1.8731 2.1741 2.1741 2.2188 1.5272 1.2306 1.2306 0.8983 0.8983 0.7721 0.7721 0.6390 0.6390 0.6870 0.4957 0.4957 0.5463 0.4963 0.0875 0.4045 0.3783 0.3644 0.3529 0.1740 0.1705 0.1648 0.1658 0.1922 0.2171 0.3150 0.3005 0.2867 0.2867 0.2337 0.2373 0.2463 0.2519 0.2588 0.2648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.70435267 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399909.60099901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18245467 PAW double counting = 61648.61127617 -60027.21200589 entropy T*S EENTRO = 0.00107166 eigenvalues EBANDS = -2556.32314539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86286547 eV energy without entropy = -417.86393713 energy(sigma->0) = -417.86322269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7544 total energy-change (2. order) :-0.1002304E-02 (-0.2648990E-05) number of electron 674.0000009 magnetization -0.0107661 augmentation part 200.1796761 magnetization -0.0086021 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.029029 electrons x Angstroem Tr[quadrupol] -14400.175671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -2.247193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39649E-02 rms(broyden)= 0.39647E-02 rms(prec ) = 0.57046E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3950 20.1997 9.9884 3.3771 1.8744 1.8744 2.2228 2.2228 2.0820 1.7480 1.2374 1.2374 0.9443 0.9443 0.8047 0.8047 0.6588 0.6588 0.7143 0.5711 0.5194 0.5194 0.0773 0.4594 0.4594 0.3829 0.3687 0.3611 0.1648 0.1661 0.1705 0.1735 0.1921 0.2170 0.3131 0.3236 0.2900 0.2900 0.2802 0.2337 0.2375 0.2522 0.2522 0.2462 0.2651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.40499231 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399910.97695002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18329888 PAW double counting = 61648.39769459 -60026.99870582 entropy T*S EENTRO = 0.00107660 eigenvalues EBANDS = -2554.64940397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86386778 eV energy without entropy = -417.86494438 energy(sigma->0) = -417.86422664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7052 total energy-change (2. order) :-0.1115793E-02 (-0.1940705E-05) number of electron 674.0000009 magnetization -0.0100331 augmentation part 200.1799796 magnetization -0.0051729 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.031462 electrons x Angstroem Tr[quadrupol] -14400.211876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -2.341658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17819E-02 rms(broyden)= 0.17814E-02 rms(prec ) = 0.22671E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2518 13.7935 8.6760 3.0924 2.4444 2.1007 2.1007 1.6714 1.6714 1.3923 1.3923 0.9075 0.7388 0.7388 0.7933 0.7933 0.6072 0.6072 0.5613 0.5613 0.0363 0.4225 0.3878 0.3718 0.3487 0.3487 0.1921 0.1648 0.1664 0.1706 0.1750 0.3139 0.2910 0.2910 0.2702 0.2657 0.2343 0.2478 0.2478 0.2424 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.31052271 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399911.57379662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18238203 PAW double counting = 61648.46881707 -60027.07155938 entropy T*S EENTRO = 0.00107465 eigenvalues EBANDS = -2553.95655368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86498357 eV energy without entropy = -417.86605822 energy(sigma->0) = -417.86534178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6542 total energy-change (2. order) :-0.4543296E-03 (-0.9328185E-06) number of electron 674.0000009 magnetization -0.0067857 augmentation part 200.1801407 magnetization -0.0025613 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.033569 electrons x Angstroem Tr[quadrupol] -14400.249913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction -2.398320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12065E-02 rms(broyden)= 0.12060E-02 rms(prec ) = 0.12895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2631 13.8646 9.2619 3.2634 2.4475 2.1078 2.1078 1.6604 1.6604 1.3737 1.3737 1.2235 0.8850 0.7435 0.7435 0.7365 0.6507 0.5968 0.5968 0.5495 0.5495 0.0373 0.3913 0.3913 0.3683 0.3481 0.3481 0.1648 0.1663 0.1705 0.1750 0.1918 0.3139 0.2896 0.2896 0.2709 0.2641 0.2343 0.2472 0.2472 0.2413 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.25385640 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399912.22791906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18291166 PAW double counting = 61648.57032746 -60027.17341515 entropy T*S EENTRO = 0.00107701 eigenvalues EBANDS = -2553.24640586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86543790 eV energy without entropy = -417.86651491 energy(sigma->0) = -417.86579690 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6194 total energy-change (2. order) :-0.2136955E-03 (-0.4770184E-06) number of electron 674.0000009 magnetization -0.0086362 augmentation part 200.1801553 magnetization -0.0053701 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.035322 electrons x Angstroem Tr[quadrupol] -14400.278198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction -2.418183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11133E-02 rms(broyden)= 0.11129E-02 rms(prec ) = 0.12262E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 14.0110 9.3889 3.3558 2.4159 2.1485 2.1485 1.6309 1.6309 1.6459 1.4025 1.4025 0.8886 0.7285 0.7285 0.8136 0.7160 0.6214 0.6214 0.5524 0.5524 0.0411 0.4254 0.3966 0.3664 0.3505 0.3442 0.1898 0.1648 0.1662 0.1742 0.1704 0.3185 0.3042 0.2911 0.2791 0.2723 0.2611 0.2470 0.2470 0.2448 0.2379 0.2341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.23399064 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399912.70620865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18363565 PAW double counting = 61648.52916822 -60027.13153579 entropy T*S EENTRO = 0.00108507 eigenvalues EBANDS = -2552.74991638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86565159 eV energy without entropy = -417.86673666 energy(sigma->0) = -417.86601328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5195 total energy-change (2. order) :-0.2953807E-03 (-0.4262039E-06) number of electron 674.0000009 magnetization -0.0042092 augmentation part 200.1802450 magnetization -0.0009762 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.036318 electrons x Angstroem Tr[quadrupol] -14400.296048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction -2.377996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80542E-03 rms(broyden)= 0.80487E-03 rms(prec ) = 0.87792E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2690 13.9476 9.4116 3.6327 2.3549 2.3549 2.3013 1.6385 1.6385 1.8627 1.3969 1.3969 0.9481 0.8908 0.7311 0.7311 0.7054 0.7054 0.6200 0.5863 0.5212 0.5212 0.0436 0.3991 0.3834 0.3834 0.3503 0.3503 0.1895 0.1649 0.1659 0.1712 0.1712 0.3160 0.2970 0.2868 0.2735 0.2634 0.2340 0.2390 0.2390 0.2495 0.2495 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.27417512 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399912.96311914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18375491 PAW double counting = 61648.49602285 -60027.09796397 entropy T*S EENTRO = 0.00108018 eigenvalues EBANDS = -2552.53402659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86594697 eV energy without entropy = -417.86702716 energy(sigma->0) = -417.86630704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4990 total energy-change (2. order) :-0.1622962E-03 (-0.2613413E-06) number of electron 674.0000009 magnetization -0.0062832 augmentation part 200.1800622 magnetization -0.0042273 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.037839 electrons x Angstroem Tr[quadrupol] -14400.279171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction -3.154948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58395E-03 rms(broyden)= 0.58320E-03 rms(prec ) = 0.69665E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2853 14.3190 9.4128 4.1845 2.4934 2.4934 2.2937 1.6399 1.6399 1.8528 1.3824 1.3824 1.1545 0.8875 0.7846 0.7846 0.7053 0.7053 0.6484 0.5840 0.5840 0.0437 0.5170 0.5170 0.3981 0.3704 0.3612 0.1648 0.1660 0.1701 0.1741 0.1897 0.3365 0.3192 0.3124 0.2944 0.2880 0.2735 0.2645 0.2343 0.2382 0.2382 0.2501 0.2501 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.49722005 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399913.33463146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18446772 PAW double counting = 61648.55387712 -60027.15546087 entropy T*S EENTRO = 0.00107679 eigenvalues EBANDS = -2551.38678829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86610927 eV energy without entropy = -417.86718606 energy(sigma->0) = -417.86646820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4381 total energy-change (2. order) :-0.2086142E-03 (-0.2169732E-06) number of electron 674.0000009 magnetization -0.0042631 augmentation part 200.1800353 magnetization -0.0019741 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.039097 electrons x Angstroem Tr[quadrupol] -14400.282045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction -3.493132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42761E-03 rms(broyden)= 0.42660E-03 rms(prec ) = 0.47015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1556 10.4382 5.9734 4.3235 2.4409 2.4409 1.7375 1.7375 1.2431 1.2431 1.4806 1.3468 0.9818 0.7256 0.7256 0.7677 0.7677 0.6351 0.6351 0.7101 0.6322 0.0245 0.4754 0.4022 0.3671 0.1651 0.1651 0.1703 0.1823 0.3439 0.3239 0.2984 0.2912 0.2806 0.2723 0.2651 0.2329 0.2356 0.2510 0.2491 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.15903317 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399913.64718715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18469354 PAW double counting = 61648.54014969 -60027.14167397 entropy T*S EENTRO = 0.00107662 eigenvalues EBANDS = -2550.73653943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86631788 eV energy without entropy = -417.86739451 energy(sigma->0) = -417.86667676 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4326 total energy-change (2. order) :-0.1381073E-03 (-0.1694490E-06) number of electron 674.0000009 magnetization -0.0050165 augmentation part 200.1799402 magnetization -0.0032778 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.039918 electrons x Angstroem Tr[quadrupol] -14400.286205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction -3.685618 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35195E-03 rms(broyden)= 0.35072E-03 rms(prec ) = 0.40869E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1604 10.6230 5.3984 4.9452 2.4906 2.4906 1.9963 1.3746 1.3746 1.7178 1.4117 1.4117 1.0113 0.7538 0.7538 0.7636 0.7636 0.6390 0.6390 0.6842 0.6525 0.0210 0.4685 0.4570 0.4032 0.3674 0.1651 0.1651 0.1702 0.1829 0.3435 0.3235 0.2985 0.2885 0.2818 0.2722 0.2638 0.2330 0.2356 0.2501 0.2496 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.96654466 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399913.88686941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18511982 PAW double counting = 61648.53191442 -60027.13321240 entropy T*S EENTRO = 0.00107923 eigenvalues EBANDS = -2550.30516199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86645599 eV energy without entropy = -417.86753523 energy(sigma->0) = -417.86681574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3563 total energy-change (2. order) :-0.1096480E-03 (-0.9623220E-07) number of electron 674.0000009 magnetization -0.0013123 augmentation part 200.1799447 magnetization 0.0004105 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.040183 electrons x Angstroem Tr[quadrupol] -14400.288232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction -3.710073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38165E-03 rms(broyden)= 0.38053E-03 rms(prec ) = 0.45654E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1790 10.5342 6.2792 4.7631 2.9773 2.2694 2.2694 1.3600 1.3600 1.6857 1.4451 1.4451 1.0877 0.0190 0.8029 0.8029 0.7559 0.7559 0.7892 0.6056 0.6056 0.7091 0.6544 0.4759 0.4030 0.1651 0.1651 0.1700 0.1830 0.3670 0.3451 0.3317 0.3272 0.2983 0.2820 0.2820 0.2723 0.2621 0.2330 0.2349 0.2513 0.2498 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.94208926 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399913.93578642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18504348 PAW double counting = 61648.46955919 -60027.07066506 entropy T*S EENTRO = 0.00107941 eigenvalues EBANDS = -2550.23201515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86656564 eV energy without entropy = -417.86764505 energy(sigma->0) = -417.86692544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3947 total energy-change (2. order) :-0.5357142E-04 (-0.1214747E-06) number of electron 674.0000009 magnetization -0.0004839 augmentation part 200.1798899 magnetization 0.0002858 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.039550 electrons x Angstroem Tr[quadrupol] -14400.374268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction -1.999593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73607E-03 rms(broyden)= 0.73546E-03 rms(prec ) = 0.10772E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1797 10.5279 6.3688 4.8311 3.3077 2.2671 2.2671 1.7089 1.3609 1.3609 1.4490 1.4490 1.0759 0.8613 0.8613 0.8215 0.7638 0.7638 0.7228 0.7094 0.6044 0.6044 0.0135 0.5560 0.4373 0.4006 0.3673 0.1813 0.1651 0.1651 0.1700 0.3448 0.3265 0.3152 0.2970 0.2810 0.2810 0.2721 0.2621 0.2322 0.2343 0.2400 0.2497 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.65257114 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399913.98806175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18521974 PAW double counting = 61648.43973317 -60027.04054288 entropy T*S EENTRO = 0.00108071 eigenvalues EBANDS = -2551.89074901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86661921 eV energy without entropy = -417.86769993 energy(sigma->0) = -417.86697945 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2562 total energy-change (2. order) :-0.1894767E-04 (-0.1571207E-07) number of electron 674.0000009 magnetization -0.0013483 augmentation part 200.1798722 magnetization -0.0008349 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.039535 electrons x Angstroem Tr[quadrupol] -14400.416310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction -1.173137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44796E-03 rms(broyden)= 0.44700E-03 rms(prec ) = 0.65134E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1868 10.6071 5.7449 5.7449 3.5106 2.3025 2.3025 1.7610 1.3558 1.3558 1.4095 1.4095 1.2297 0.9894 0.9894 0.0097 0.7992 0.7992 0.7438 0.7438 0.7085 0.6027 0.6027 0.6117 0.4833 0.4138 0.1651 0.1651 0.1700 0.1820 0.3701 0.3701 0.3388 0.3262 0.3124 0.2977 0.2812 0.2812 0.2715 0.2629 0.2313 0.2319 0.2350 0.2458 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.47902663 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399913.98314319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18519432 PAW double counting = 61648.43118790 -60027.03195173 entropy T*S EENTRO = 0.00107938 eigenvalues EBANDS = -2552.72216113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86663816 eV energy without entropy = -417.86771754 energy(sigma->0) = -417.86699795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2474 total energy-change (2. order) :-0.3919517E-04 (-0.9528373E-08) number of electron 674.0000009 magnetization 0.0000936 augmentation part 200.1798798 magnetization 0.0007384 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.039891 electrons x Angstroem Tr[quadrupol] -14400.434790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction -0.826663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18323E-03 rms(broyden)= 0.18081E-03 rms(prec ) = 0.21810E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0927 10.4360 4.6619 3.4359 2.6698 2.0039 1.8891 1.6482 1.4864 1.4864 1.1755 1.0899 0.9747 0.0081 0.8207 0.8207 0.7088 0.6924 0.6924 0.6128 0.5683 0.5293 0.4343 0.3983 0.1645 0.1679 0.1878 0.3568 0.3395 0.3395 0.3104 0.2230 0.3013 0.2331 0.2357 0.2469 0.2520 0.2910 0.2799 0.2666 0.2695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.82550041 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399913.97060835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18503727 PAW double counting = 61648.42515723 -60027.02604354 entropy T*S EENTRO = 0.00107520 eigenvalues EBANDS = -2553.08092523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86667735 eV energy without entropy = -417.86775255 energy(sigma->0) = -417.86703575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2636 total energy-change (2. order) :-0.2035640E-04 (-0.1629282E-07) number of electron 674.0000009 magnetization 0.0002227 augmentation part 200.1798603 magnetization 0.0004707 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.040228 electrons x Angstroem Tr[quadrupol] -14400.439294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction -0.713602 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67664E-03 rms(broyden)= 0.67598E-03 rms(prec ) = 0.99349E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1018 10.4353 4.7219 3.5686 3.0451 2.0730 2.0730 1.7419 1.4990 1.4990 1.1655 1.1271 0.9799 0.8309 0.8309 0.7835 0.0072 0.7076 0.6955 0.6168 0.6168 0.5288 0.4345 0.4152 0.1646 0.1677 0.1767 0.1916 0.3833 0.3536 0.3407 0.2332 0.2356 0.3155 0.3094 0.3023 0.2466 0.2507 0.2905 0.2806 0.2662 0.2662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93856005 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399913.94122743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18499004 PAW double counting = 61648.43976785 -60027.04077785 entropy T*S EENTRO = 0.00107401 eigenvalues EBANDS = -2553.22321405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86669771 eV energy without entropy = -417.86777172 energy(sigma->0) = -417.86705571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2498 total energy-change (2. order) :-0.1924924E-04 (-0.1063768E-07) number of electron 674.0000009 magnetization 0.0002628 augmentation part 200.1798543 magnetization 0.0004433 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.040550 electrons x Angstroem Tr[quadrupol] -14400.443286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000048 eV added-field ion interaction -0.719325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54543E-03 rms(broyden)= 0.54464E-03 rms(prec ) = 0.80386E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1214 10.4720 5.0405 4.0247 3.2382 2.1956 2.1956 1.7761 1.5135 1.5135 1.1761 1.1330 1.0013 0.8443 0.8443 0.8447 0.0090 0.7043 0.6771 0.6499 0.5893 0.5893 0.5251 0.4398 0.4021 0.1645 0.1678 0.1757 0.1881 0.3574 0.3529 0.3407 0.3119 0.2332 0.2354 0.2458 0.2493 0.2640 0.2640 0.2983 0.2905 0.2805 0.2809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.93283685 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399914.00776074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18508255 PAW double counting = 61648.43289750 -60027.03394479 entropy T*S EENTRO = 0.00107403 eigenvalues EBANDS = -2553.15103201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86671696 eV energy without entropy = -417.86779099 energy(sigma->0) = -417.86707497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2397 total energy-change (2. order) :-0.1793351E-04 (-0.7818738E-08) number of electron 674.0000009 magnetization 0.0001561 augmentation part 200.1798570 magnetization 0.0002847 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.040787 electrons x Angstroem Tr[quadrupol] -14400.439991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -0.845210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39481E-03 rms(broyden)= 0.39373E-03 rms(prec ) = 0.57957E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1447 10.4709 5.8077 4.3264 3.2296 2.2441 2.2441 1.8294 1.5577 1.5577 1.1930 1.1438 1.0859 0.8794 0.8503 0.8503 0.0138 0.7392 0.6823 0.6823 0.6203 0.6203 0.5485 0.5248 0.4333 0.3999 0.1645 0.1678 0.1731 0.1849 0.3572 0.3479 0.3411 0.3112 0.2314 0.2354 0.2456 0.2492 0.2647 0.2647 0.2913 0.2913 0.2807 0.2855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.80695074 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399914.05232537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18514378 PAW double counting = 61648.43140031 -60027.03252389 entropy T*S EENTRO = 0.00107480 eigenvalues EBANDS = -2552.98058490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86673489 eV energy without entropy = -417.86780969 energy(sigma->0) = -417.86709316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2399 total energy-change (2. order) :-0.2037078E-04 (-0.8231985E-08) number of electron 674.0000009 magnetization 0.0001041 augmentation part 200.1798658 magnetization 0.0002072 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.040973 electrons x Angstroem Tr[quadrupol] -14400.435392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -0.971328 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28976E-03 rms(broyden)= 0.28828E-03 rms(prec ) = 0.42197E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1569 10.4904 6.5087 4.3678 3.2141 2.4458 2.0840 2.0840 1.5605 1.5605 1.2870 1.1541 1.0906 0.9370 0.0139 0.8411 0.8411 0.8040 0.7031 0.6455 0.6327 0.6327 0.5647 0.5280 0.4387 0.4060 0.3985 0.1646 0.1678 0.1731 0.1848 0.3581 0.3476 0.3365 0.3099 0.2291 0.2343 0.2452 0.2489 0.2579 0.2676 0.2921 0.2893 0.2795 0.2837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.68083248 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399914.07023186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18515576 PAW double counting = 61648.43173621 -60027.03291953 entropy T*S EENTRO = 0.00107515 eigenvalues EBANDS = -2552.83653314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86675526 eV energy without entropy = -417.86783042 energy(sigma->0) = -417.86711365 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2483 total energy-change (2. order) :-0.1549231E-04 (-0.9814189E-08) number of electron 674.0000009 magnetization 0.0000233 augmentation part 200.1798695 magnetization 0.0001059 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.041129 electrons x Angstroem Tr[quadrupol] -14400.430445 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction -1.097739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16100E-03 rms(broyden)= 0.15831E-03 rms(prec ) = 0.22914E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0943 9.2437 5.2107 3.3237 2.6527 2.3082 2.0323 1.8631 1.4066 1.4066 1.1910 1.0077 0.9030 0.9030 0.0145 0.7858 0.7858 0.6929 0.6354 0.6354 0.5935 0.6128 0.4761 0.1648 0.1821 0.4094 0.2021 0.3951 0.3650 0.3650 0.3408 0.2293 0.2293 0.2483 0.3036 0.2561 0.2607 0.2979 0.2737 0.2853 0.2802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.55442139 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399914.08488508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18516499 PAW double counting = 61648.43312851 -60027.03435351 entropy T*S EENTRO = 0.00107587 eigenvalues EBANDS = -2552.69545259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86677076 eV energy without entropy = -417.86784663 energy(sigma->0) = -417.86712938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2409 total energy-change (2. order) :-0.1188524E-04 (-0.9375518E-08) number of electron 674.0000009 magnetization -0.0001404 augmentation part 200.1798692 magnetization -0.0000592 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.041237 electrons x Angstroem Tr[quadrupol] -14400.424623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction -1.223660 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72109E-04 rms(broyden)= 0.65905E-04 rms(prec ) = 0.92564E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1113 9.2652 5.7102 3.4587 2.7339 2.5060 2.1278 1.8920 1.4698 1.4698 1.1881 0.9940 0.9940 0.9419 0.8052 0.8052 0.0140 0.6969 0.6399 0.6399 0.5945 0.6129 0.5125 0.4376 0.1648 0.4107 0.3934 0.1799 0.3562 0.3562 0.2006 0.3371 0.2294 0.2294 0.3049 0.2986 0.2482 0.2571 0.2571 0.2829 0.2739 0.2706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.42849966 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399914.08718438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18515586 PAW double counting = 61648.43295537 -60027.03416044 entropy T*S EENTRO = 0.00107616 eigenvalues EBANDS = -2552.56725452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86678264 eV energy without entropy = -417.86785880 energy(sigma->0) = -417.86714136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2443 total energy-change (2. order) :-0.8846197E-05 (-0.1044952E-07) number of electron 674.0000009 magnetization -0.0001404 augmentation part 200.1798692 magnetization -0.0000592 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.041341 electrons x Angstroem Tr[quadrupol] -14400.418667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction -1.350091 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.30206908 Ewald energy TEWEN = 350018.82349634 -Hartree energ DENC = -399914.08709590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18513147 PAW double counting = 61648.43226747 -60027.03346571 entropy T*S EENTRO = 0.00107632 eigenvalues EBANDS = -2552.44090387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86679149 eV energy without entropy = -417.86786781 energy(sigma->0) = -417.86715026 -------------------------------------------------------------------------------------------------------- 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 -73.8798 2 -73.8758 3 -73.8828 4 -73.8684 5 -73.8833 6 -73.8569 7 -73.8756 8 -73.8824 9 -73.8547 10 -73.8721 11 -73.8700 12 -73.8712 13 -73.8586 14 -73.8652 15 -73.8751 16 -73.8641 17 -74.3923 18 -74.3908 19 -74.4005 20 -74.3876 21 -74.3879 22 -74.3921 23 -74.3897 24 -74.3699 25 -74.3964 26 -74.4023 27 -74.3854 28 -74.3698 29 -74.4068 30 -74.3943 31 -74.3642 32 -74.4007 33 -74.3955 34 -74.3699 35 -74.4111 36 -74.3859 37 -74.3746 38 -74.3854 39 -74.3852 40 -74.3789 41 -74.3901 42 -74.4012 43 -74.4011 44 -74.3858 45 -74.3857 46 -74.3906 47 -74.3891 48 -74.3764 49 -73.9881 50 -73.8442 51 -74.1053 52 -73.8573 53 -73.8735 54 -73.8891 55 -73.8692 56 -73.8964 57 -73.8503 58 -73.8643 59 -73.8805 60 -73.8896 61 -73.8991 62 -73.8766 63 -73.9066 64 -73.8943 65 -40.8352 66 -40.6411 67 -39.9097 68 -40.4257 69 -77.4845 70 -77.0186 71 -76.2489 72 -76.4486 73 -94.6708 E-fermi : -0.2223 XC(G=0): -5.1610 alpha+bet : -5.3858 Fermi energy: -0.2222900441 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1061 1.00000 2 -21.9529 1.00000 3 -21.3529 1.00000 4 -20.6415 1.00000 5 -10.4073 1.00000 6 -9.8213 1.00000 7 -9.5614 1.00000 8 -9.2393 1.00000 9 -8.4628 1.00000 10 -7.9900 1.00000 11 -7.9850 1.00000 12 -7.9828 1.00000 13 -7.9799 1.00000 14 -7.9752 1.00000 15 -7.9727 1.00000 16 -7.3668 1.00000 17 -7.2999 1.00000 18 -7.1874 1.00000 19 -7.0548 1.00000 20 -7.0495 1.00000 21 -7.0475 1.00000 22 -6.9185 1.00000 23 -6.9084 1.00000 24 -6.9067 1.00000 25 -6.9055 1.00000 26 -6.8934 1.00000 27 -6.8894 1.00000 28 -6.8868 1.00000 29 -6.8842 1.00000 30 -6.8832 1.00000 31 -6.5501 1.00000 32 -6.4480 1.00000 33 -6.4441 1.00000 34 -6.4373 1.00000 35 -6.4206 1.00000 36 -6.3515 1.00000 37 -6.1606 1.00000 38 -6.1489 1.00000 39 -6.1479 1.00000 40 -6.1433 1.00000 41 -6.1430 1.00000 42 -6.1400 1.00000 43 -6.1376 1.00000 44 -6.1370 1.00000 45 -6.1349 1.00000 46 -6.1333 1.00000 47 -6.1301 1.00000 48 -6.1291 1.00000 49 -6.1278 1.00000 50 -6.1272 1.00000 51 -6.1258 1.00000 52 -6.0467 1.00000 53 -6.0408 1.00000 54 -6.0404 1.00000 55 -5.9885 1.00000 56 -5.9853 1.00000 57 -5.9765 1.00000 58 -5.9714 1.00000 59 -5.9708 1.00000 60 -5.9670 1.00000 61 -5.8348 1.00000 62 -5.7943 1.00000 63 -5.7870 1.00000 64 -5.7844 1.00000 65 -5.7788 1.00000 66 -5.7782 1.00000 67 -5.6808 1.00000 68 -5.6601 1.00000 69 -5.6554 1.00000 70 -5.6532 1.00000 71 -5.6504 1.00000 72 -5.6490 1.00000 73 -5.5899 1.00000 74 -5.3128 1.00000 75 -5.3076 1.00000 76 -5.3065 1.00000 77 -5.3033 1.00000 78 -5.3020 1.00000 79 -5.2991 1.00000 80 -5.2257 1.00000 81 -5.2124 1.00000 82 -5.2091 1.00000 83 -5.1686 1.00000 84 -5.1455 1.00000 85 -5.1443 1.00000 86 -5.1418 1.00000 87 -5.1381 1.00000 88 -5.1162 1.00000 89 -5.1087 1.00000 90 -5.1084 1.00000 91 -5.1037 1.00000 92 -5.1024 1.00000 93 -5.0961 1.00000 94 -5.0922 1.00000 95 -4.8258 1.00000 96 -4.7196 1.00000 97 -4.6980 1.00000 98 -4.6951 1.00000 99 -4.6883 1.00000 100 -4.6832 1.00000 101 -4.6672 1.00000 102 -4.6473 1.00000 103 -4.6454 1.00000 104 -4.6444 1.00000 105 -4.6399 1.00000 106 -4.6370 1.00000 107 -4.6319 1.00000 108 -4.6296 1.00000 109 -4.6283 1.00000 110 -4.6262 1.00000 111 -4.6200 1.00000 112 -4.6122 1.00000 113 -4.5628 1.00000 114 -4.5097 1.00000 115 -4.5022 1.00000 116 -4.5000 1.00000 117 -4.4941 1.00000 118 -4.4928 1.00000 119 -4.4252 1.00000 120 -4.2815 1.00000 121 -4.2242 1.00000 122 -4.2196 1.00000 123 -4.2141 1.00000 124 -4.2092 1.00000 125 -4.2024 1.00000 126 -4.2007 1.00000 127 -4.1965 1.00000 128 -4.1928 1.00000 129 -4.1458 1.00000 130 -4.1262 1.00000 131 -4.1226 1.00000 132 -4.1122 1.00000 133 -4.0783 1.00000 134 -4.0602 1.00000 135 -4.0534 1.00000 136 -4.0471 1.00000 137 -4.0428 1.00000 138 -4.0400 1.00000 139 -3.9989 1.00000 140 -3.9213 1.00000 141 -3.9122 1.00000 142 -3.9050 1.00000 143 -3.9040 1.00000 144 -3.9010 1.00000 145 -3.8873 1.00000 146 -3.8847 1.00000 147 -3.8833 1.00000 148 -3.8745 1.00000 149 -3.7744 1.00000 150 -3.7733 1.00000 151 -3.6803 1.00000 152 -3.6739 1.00000 153 -3.6714 1.00000 154 -3.6697 1.00000 155 -3.6647 1.00000 156 -3.6542 1.00000 157 -3.5849 1.00000 158 -3.5792 1.00000 159 -3.5733 1.00000 160 -3.5648 1.00000 161 -3.4385 1.00000 162 -3.4244 1.00000 163 -3.4224 1.00000 164 -3.4190 1.00000 165 -3.4181 1.00000 166 -3.4076 1.00000 167 -3.3509 1.00000 168 -3.3403 1.00000 169 -3.3220 1.00000 170 -3.3201 1.00000 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4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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0.668E+01 -.205E+01 0.137E-04 0.697E-04 -.715E-04 ----------------------------------------------------------------------------------------------- -.300E+02 0.773E+01 0.180E+02 -.426E-13 0.142E-12 -.182E-10 0.300E+02 -.773E+01 -.179E+02 0.141E-03 -.934E-04 -.567E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05623 6.38920 29.04685 0.000249 0.000408 -0.016012 9.67151 8.78768 29.04459 0.000683 -0.001711 -0.012793 8.28668 6.38960 29.04525 0.000606 0.000593 -0.023207 6.89953 8.79015 29.04019 -0.000287 0.000104 -0.024362 12.44328 3.98755 0.00223 0.001660 -0.000613 -0.006532 11.05711 1.58871 29.04582 -0.000980 -0.000008 -0.021891 9.67219 3.98710 29.04314 0.000429 -0.002937 -0.024154 2.74279 1.58908 0.00402 -0.000503 0.000295 -0.009596 15.21338 8.79074 29.04045 0.001058 0.000562 -0.019295 13.82728 6.38870 29.04857 0.000641 0.000998 -0.009026 12.44265 8.78845 29.04299 0.001236 0.000346 -0.019051 5.51302 6.38943 29.04438 0.001457 -0.000408 -0.014378 8.28663 1.58609 29.04464 0.002050 0.000634 -0.023014 6.89961 3.98668 29.04446 0.000836 0.000491 -0.010628 5.51308 1.58632 0.00042 0.001681 -0.001668 -0.011459 4.12635 3.98683 0.00147 0.000482 0.000931 -0.016417 12.44330 7.18560 2.28791 0.003347 -0.001359 -0.006364 11.06010 4.78745 2.28852 0.005741 -0.000057 -0.012234 9.67315 7.18687 2.29055 0.001716 0.002065 -0.006429 13.83384 4.78470 2.30335 0.001275 -0.000978 0.005573 11.05677 9.58681 2.28892 -0.001115 0.002505 -0.006880 4.13014 2.39137 2.30827 -0.005857 0.000606 -0.002632 8.28949 9.58956 2.28625 0.002237 0.004362 -0.009954 12.45551 2.39237 2.30218 0.009277 0.006758 0.001656 8.28748 4.78642 2.28010 0.001118 0.002717 -0.014097 6.90156 7.18927 2.27998 0.001908 0.001749 -0.009484 5.51275 4.78588 2.28923 -0.000027 0.001791 -0.005331 15.21480 7.18452 2.28249 0.001875 -0.003448 -0.008773 9.67546 2.38675 2.28719 0.004811 0.003686 -0.007887 13.82970 9.58992 2.28599 0.001003 0.001470 -0.012203 6.89533 2.38829 2.28809 -0.004008 0.004488 -0.010961 16.60360 9.59333 2.28113 0.006244 0.002033 -0.013769 5.50447 3.18855 4.55846 -0.006473 -0.001376 0.012055 4.13056 5.58412 4.55540 0.002328 0.009931 0.031378 2.75969 3.19343 4.59197 -0.001613 0.005393 0.038230 12.44277 5.58379 4.54977 -0.001076 0.005173 0.026784 6.90261 0.78667 4.54353 0.004388 0.005835 0.015650 11.06171 7.98507 4.54439 0.003718 0.007396 0.017459 4.12816 0.78082 4.55196 -0.001724 0.002132 0.024585 13.83412 7.98993 4.53511 0.000251 0.004905 0.018008 9.67512 5.57981 4.54311 -0.001800 0.005035 0.016891 8.29131 3.17794 4.52902 0.002674 0.004883 0.004679 6.90680 5.59218 4.52657 -0.000663 0.008485 0.015499 11.06654 3.18058 4.54339 -0.005484 0.008164 0.023314 8.28620 7.98966 4.53849 -0.000732 -0.000082 0.022024 1.36075 0.79031 4.54462 -0.003556 0.002722 0.016259 5.51362 7.99685 4.52460 0.000101 -0.000301 0.018967 9.67641 0.78689 4.54599 -0.001501 0.005055 0.016073 6.90841 3.98111 6.77681 0.002052 0.000247 -0.029600 5.51660 1.56352 6.84360 0.001298 0.009496 -0.008960 4.10841 3.98890 6.91030 0.007925 -0.000488 -0.005148 8.28988 1.57679 6.85165 -0.003759 0.011643 -0.001431 5.52632 6.41106 6.80938 -0.006185 -0.003192 0.007036 15.21748 8.78853 6.84269 -0.002709 0.007194 -0.011272 13.81656 6.40372 6.83445 0.002176 0.002134 -0.002449 12.44520 8.78286 6.84538 -0.000160 0.010336 -0.010019 2.73705 1.56542 6.85831 -0.006058 0.002399 -0.007874 12.42357 3.98429 6.85628 -0.007992 0.004595 -0.010913 11.05823 1.58000 6.85060 -0.008792 0.009154 -0.010674 9.67939 3.98090 6.84157 -0.012845 0.012958 0.007541 9.67403 8.77851 6.84823 -0.005631 0.001074 -0.013720 8.29743 6.38889 6.84336 -0.014225 -0.007676 0.017071 6.90426 8.78475 6.83975 -0.003451 -0.000762 -0.012937 11.05607 6.38425 6.84980 -0.009281 0.005619 -0.014541 7.62480 3.47482 9.31129 -0.156691 0.123323 -0.041623 7.52255 5.02578 9.14837 -0.159476 -0.227611 0.093346 5.28040 4.31098 9.33768 -0.221154 -0.065406 -0.057568 4.04707 5.28655 9.26920 -0.008676 -0.240870 -0.022285 7.02402 4.23640 9.49461 0.275587 0.053029 -0.189630 4.28849 4.33352 9.20614 0.137733 0.123170 -0.023909 8.69532 4.34660 11.75924 -0.944774 -0.015495 0.386863 6.55841 5.59364 12.15275 -0.073945 0.127894 0.026545 7.24395 4.32856 11.99922 1.189353 -0.042515 -0.000118 ----------------------------------------------------------------------------------- total drift: 0.000144 0.000228 -0.006256 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.5024517233 eV energy without entropy= -455.5035280421 energy(sigma->0) = -455.50281050 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.792 4 0.375 0.213 7.203 7.792 5 0.375 0.215 7.201 7.791 6 0.376 0.213 7.204 7.793 7 0.375 0.214 7.203 7.791 8 0.376 0.215 7.202 7.792 9 0.375 0.213 7.205 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.203 7.791 12 0.375 0.214 7.203 7.791 13 0.375 0.214 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 0.214 7.202 7.792 17 0.365 0.273 7.197 7.836 18 0.366 0.273 7.198 7.837 19 0.366 0.274 7.197 7.836 20 0.365 0.273 7.198 7.836 21 0.365 0.273 7.198 7.836 22 0.366 0.273 7.197 7.837 23 0.366 0.273 7.198 7.837 24 0.365 0.272 7.200 7.838 25 0.366 0.274 7.197 7.837 26 0.366 0.274 7.197 7.837 27 0.365 0.274 7.198 7.837 28 0.365 0.273 7.200 7.838 29 0.366 0.274 7.195 7.835 30 0.365 0.273 7.196 7.834 31 0.365 0.273 7.201 7.838 32 0.365 0.273 7.196 7.835 33 0.366 0.275 7.196 7.837 34 0.365 0.272 7.199 7.836 35 0.366 0.274 7.192 7.832 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.273 7.199 7.837 41 0.365 0.272 7.198 7.835 42 0.367 0.275 7.197 7.838 43 0.367 0.275 7.198 7.840 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.837 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.199 7.839 48 0.365 0.273 7.199 7.838 49 0.372 0.225 7.214 7.811 50 0.374 0.212 7.211 7.797 51 0.353 0.229 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 7.802 63 0.377 0.217 7.199 7.792 64 0.376 0.216 7.200 7.792 65 1.148 0.617 0.345 2.109 66 1.136 0.614 0.338 2.087 67 1.136 0.674 0.335 2.145 68 1.160 0.616 0.344 2.120 69 0.147 0.640 0.000 0.788 70 0.148 0.637 0.000 0.785 71 0.155 0.621 0.000 0.776 72 0.155 0.623 0.000 0.778 73 0.522 0.693 0.108 1.323 -------------------------------------------------- tot 29.39 21.37 462.30 513.06 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): 6480.498 User time (sec): 5045.988 System time (sec): 1434.510 Elapsed time (sec): 6494.938 Maximum memory used (kb): 221436. Average memory used (kb): N/A Minor page faults: 173041 Major page faults: 0 Voluntary context switches: 3775