vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.24 16:00:04 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.665 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79 18 2.79 2 0.415 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79 19 2.80 3 0.415 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79 19 2.79 4 0.165 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.79 26 2.79 23 2.80 5 0.915 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.79 20 2.80 6 0.915 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.79 24 2.81 7 0.665 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.79 18 2.80 8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.79 22 2.80 9 0.914 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.79 32 2.79 28 2.79 10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79 20 2.80 11 0.665 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.79 21 2.79 17 2.80 12 0.165 0.665 1.000- 10 2.77 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.80 13 0.665 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.79 31 2.80 14 0.415 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.79 27 2.79 15 0.415 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79 22 2.80 16 0.165 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.79 22 2.80 17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 36 2.77 30 2.77 10 2.79 1 2.79 11 2.80 18 0.748 0.499 0.079- 41 2.76 17 2.77 36 2.77 44 2.77 29 2.77 19 2.77 24 2.77 25 2.77 20 2.77 5 2.79 1 2.79 7 2.80 19 0.498 0.749 0.079- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.79 3 2.79 2 2.80 20 0.998 0.498 0.079- 24 2.76 36 2.76 34 2.77 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.79 5 2.80 10 2.80 21 0.498 0.998 0.079- 23 2.77 37 2.77 38 2.77 19 2.77 31 2.77 30 2.77 39 2.77 17 2.77 22 2.77 15 2.79 2 2.79 11 2.79 22 0.248 0.249 0.079- 33 2.76 24 2.76 39 2.76 31 2.77 20 2.77 27 2.77 23 2.77 21 2.77 35 2.78 16 2.80 8 2.80 15 2.80 23 0.248 0.999 0.079- 45 2.76 21 2.77 46 2.77 24 2.77 39 2.77 32 2.77 26 2.77 19 2.77 22 2.77 8 2.78 2 2.79 4 2.80 24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.79 5 2.79 35 2.80 6 2.81 25 0.498 0.498 0.078- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 41 2.77 27 2.77 26 2.77 7 2.79 14 2.79 3 2.79 26 0.248 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 25 2.77 27 2.77 3 2.79 12 2.79 4 2.79 27 0.248 0.498 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78 33 2.78 16 2.79 14 2.79 12 2.80 28 0.998 0.748 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78 34 2.78 10 2.79 12 2.79 9 2.79 29 0.748 0.249 0.079- 42 2.75 32 2.77 44 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78 24 2.78 6 2.79 7 2.79 13 2.79 30 0.748 0.999 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 48 2.77 31 2.77 32 2.77 17 2.77 28 2.77 13 2.79 11 2.79 9 2.79 31 0.498 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.79 14 2.79 13 2.80 32 0.998 0.999 0.078- 47 2.75 29 2.77 23 2.77 48 2.77 26 2.77 30 2.77 46 2.77 24 2.78 28 2.78 6 2.79 4 2.79 9 2.79 33 0.331 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.77 37 2.78 27 2.78 43 2.78 31 2.78 42 2.79 50 2.80 51 2.85 34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 40 2.78 27 2.78 53 2.78 43 2.78 47 2.78 28 2.78 55 2.80 51 2.84 35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 58 2.79 57 2.79 20 2.79 51 2.80 24 2.80 36 0.832 0.582 0.157- 20 2.76 41 2.77 18 2.77 44 2.77 38 2.77 35 2.77 17 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.81 37 0.582 0.082 0.156- 42 2.77 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 48 2.77 39 2.77 33 2.78 50 2.80 52 2.81 56 2.81 38 0.582 0.832 0.156- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.332 0.081 0.157- 22 2.76 45 2.76 46 2.77 38 2.77 23 2.77 21 2.77 35 2.77 37 2.77 33 2.77 50 2.79 61 2.80 57 2.81 40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 54 2.81 56 2.81 41 0.582 0.581 0.156- 18 2.76 36 2.77 43 2.77 19 2.77 42 2.77 25 2.77 44 2.77 38 2.78 45 2.78 62 2.80 60 2.80 64 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.78 43 2.78 33 2.79 60 2.81 52 2.82 43 0.332 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.833 0.331 0.156- 24 2.75 46 2.76 48 2.77 29 2.77 36 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.80 58 2.80 59 2.81 45 0.331 0.832 0.156- 19 2.76 39 2.76 23 2.76 43 2.77 26 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 62 2.80 61 2.81 46 0.082 0.082 0.156- 24 2.76 44 2.76 39 2.77 47 2.77 23 2.77 45 2.77 48 2.77 32 2.77 35 2.78 57 2.80 63 2.80 59 2.81 47 0.081 0.833 0.156- 32 2.75 28 2.76 48 2.76 26 2.76 40 2.77 46 2.77 45 2.77 43 2.78 53 2.78 34 2.78 54 2.81 63 2.81 48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 32 2.77 30 2.77 37 2.77 54 2.80 59 2.80 52 2.80 49 0.416 0.415 0.233- 66 2.66 65 2.68 33 2.74 42 2.76 43 2.77 60 2.77 52 2.78 62 2.78 50 2.79 53 2.80 51 2.80 50 0.416 0.163 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80 51 2.81 51 0.163 0.415 0.238- 68 2.69 67 2.71 58 2.77 55 2.78 57 2.79 35 2.80 49 2.80 50 2.81 53 2.81 34 2.84 33 2.85 52 0.666 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.77 49 2.78 60 2.78 48 2.80 37 2.81 42 2.82 53 0.165 0.668 0.234- 63 2.74 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80 51 2.81 54 0.915 0.915 0.236- 53 2.76 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.913 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 53 2.80 34 2.80 56 0.665 0.915 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80 39 2.81 58 0.913 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.80 44 2.80 36 2.81 59 0.915 0.165 0.236- 58 2.76 54 2.76 57 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.666 0.415 0.235- 58 2.74 59 2.77 64 2.77 49 2.77 52 2.78 62 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80 45 2.81 62 0.416 0.666 0.236- 61 2.76 64 2.76 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80 45 2.80 43 2.82 63 0.165 0.915 0.235- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.80 47 2.81 64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81 38 2.81 65 0.506 0.363 0.321- 69 0.98 66 1.55 49 2.68 66 0.417 0.523 0.315- 69 0.99 65 1.55 67 2.36 49 2.66 67 0.251 0.449 0.321- 70 0.99 68 1.57 66 2.36 51 2.71 68 0.090 0.551 0.319- 70 0.98 67 1.57 51 2.69 69 0.413 0.441 0.327- 65 0.98 66 0.99 70 0.161 0.452 0.317- 68 0.98 67 0.99 71 0.557 0.452 0.404- 72 0.299 0.583 0.418- 73 0.429 0.451 0.412- 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) 0.664517300 0.665427930 0.999912860 0.414699940 0.915251140 0.999825640 0.414685970 0.665474220 0.999872670 0.164562180 0.915493850 0.999702690 0.914688300 0.415310540 0.000170590 0.914600710 0.165474540 0.999894080 0.664761070 0.415269380 0.999804450 0.164643240 0.165507140 0.000234830 0.914426340 0.915517950 0.999702100 0.914493050 0.665353190 0.999967600 0.664619570 0.915313080 0.999791990 0.164511660 0.665446610 0.999832490 0.664791430 0.165196490 0.999855120 0.414689550 0.415211870 0.999823580 0.414619050 0.165229630 0.000115070 0.164557340 0.415227000 0.000167730 0.748137350 0.748408270 0.078650330 0.748264610 0.498578910 0.078688070 0.498223070 0.748503450 0.078735620 0.998484090 0.498383770 0.079119940 0.498080660 0.998462150 0.078687920 0.248081620 0.248963000 0.079316030 0.248275760 0.998737150 0.078604260 0.998778740 0.249083800 0.079114570 0.498243850 0.498443990 0.078408970 0.248085590 0.748743280 0.078394370 0.248080910 0.498480730 0.078662560 0.998120720 0.748368760 0.078456690 0.748342030 0.248616000 0.078639930 0.747973570 0.998747340 0.078604380 0.497661950 0.248698850 0.078660830 0.998022070 0.999109300 0.078437690 0.330502180 0.332107690 0.156947820 0.081781790 0.581544630 0.156816100 0.082602940 0.332534940 0.158040830 0.831519620 0.581530770 0.156594440 0.581623130 0.081886440 0.156393940 0.581905090 0.831595710 0.156423520 0.331698320 0.081279590 0.156672020 0.831711550 0.832127920 0.156094180 0.582090100 0.581104040 0.156394700 0.582396910 0.330920670 0.155879200 0.331770060 0.582424510 0.155791400 0.832584020 0.331207550 0.156376620 0.331327360 0.832096350 0.156219240 0.081605530 0.082293930 0.156431420 0.080879220 0.832878190 0.155729370 0.831814840 0.081926710 0.156478860 0.415719670 0.414630880 0.233377210 0.416202670 0.162730060 0.235576920 0.162731340 0.415485210 0.237871580 0.665695080 0.164083840 0.235848400 0.164565640 0.667764570 0.234361950 0.914930180 0.915276680 0.235559580 0.912731470 0.666936520 0.235249590 0.665160530 0.914685560 0.235646760 0.165380290 0.163008730 0.236084750 0.913094410 0.414936960 0.236023760 0.915210270 0.164511970 0.235828470 0.665956430 0.414527810 0.235472790 0.415450140 0.914258010 0.235753050 0.415752560 0.665538130 0.235513640 0.165290770 0.914934140 0.235459440 0.664809350 0.664870070 0.235806920 0.506446850 0.362513940 0.320661000 0.416898560 0.522900840 0.314976930 0.251491450 0.449258670 0.321418250 0.089891740 0.550761000 0.319037210 0.413335600 0.441458590 0.326861450 0.161282730 0.452113530 0.317071100 0.557357350 0.451733390 0.404370100 0.299379520 0.582548860 0.418348820 0.428863590 0.451358510 0.412462340 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) 0.66451730 0.66542793 0.99991286 0.41469994 0.91525114 0.99982564 0.41468597 0.66547422 0.99987267 0.16456218 0.91549385 0.99970269 0.91468830 0.41531054 0.00017059 0.91460071 0.16547454 0.99989408 0.66476107 0.41526938 0.99980445 0.16464324 0.16550714 0.00023483 0.91442634 0.91551795 0.99970210 0.91449305 0.66535319 0.99996760 0.66461957 0.91531308 0.99979199 0.16451166 0.66544661 0.99983249 0.66479143 0.16519649 0.99985512 0.41468955 0.41521187 0.99982358 0.41461905 0.16522963 0.00011507 0.16455734 0.41522700 0.00016773 0.74813735 0.74840827 0.07865033 0.74826461 0.49857891 0.07868807 0.49822307 0.74850345 0.07873562 0.99848409 0.49838377 0.07911994 0.49808066 0.99846215 0.07868792 0.24808162 0.24896300 0.07931603 0.24827576 0.99873715 0.07860426 0.99877874 0.24908380 0.07911457 0.49824385 0.49844399 0.07840897 0.24808559 0.74874328 0.07839437 0.24808091 0.49848073 0.07866256 0.99812072 0.74836876 0.07845669 0.74834203 0.24861600 0.07863993 0.74797357 0.99874734 0.07860438 0.49766195 0.24869885 0.07866083 0.99802207 0.99910930 0.07843769 0.33050218 0.33210769 0.15694782 0.08178179 0.58154463 0.15681610 0.08260294 0.33253494 0.15804083 0.83151962 0.58153077 0.15659444 0.58162313 0.08188644 0.15639394 0.58190509 0.83159571 0.15642352 0.33169832 0.08127959 0.15667202 0.83171155 0.83212792 0.15609418 0.58209010 0.58110404 0.15639470 0.58239691 0.33092067 0.15587920 0.33177006 0.58242451 0.15579140 0.83258402 0.33120755 0.15637662 0.33132736 0.83209635 0.15621924 0.08160553 0.08229393 0.15643142 0.08087922 0.83287819 0.15572937 0.83181484 0.08192671 0.15647886 0.41571967 0.41463088 0.23337721 0.41620267 0.16273006 0.23557692 0.16273134 0.41548521 0.23787158 0.66569508 0.16408384 0.23584840 0.16456564 0.66776457 0.23436195 0.91493018 0.91527668 0.23555958 0.91273147 0.66693652 0.23524959 0.66516053 0.91468556 0.23564676 0.16538029 0.16300873 0.23608475 0.91309441 0.41493696 0.23602376 0.91521027 0.16451197 0.23582847 0.66595643 0.41452781 0.23547279 0.41545014 0.91425801 0.23575305 0.41575256 0.66553813 0.23551364 0.16529077 0.91493414 0.23545944 0.66480935 0.66487007 0.23580692 0.50644685 0.36251394 0.32066100 0.41689856 0.52290084 0.31497693 0.25149145 0.44925867 0.32141825 0.08989174 0.55076100 0.31903721 0.41333560 0.44145859 0.32686145 0.16128273 0.45211353 0.31707110 0.55735735 0.45173339 0.40437010 0.29937952 0.58254886 0.41834882 0.42886359 0.45135851 0.41246234 position of ions in cartesian coordinates (Angst): 11.05620302 6.38913082 29.04987885 9.67138541 8.78781758 29.04734490 8.28660471 6.38957527 29.04871124 6.89947859 8.79014797 29.04377291 12.44331062 3.98761947 0.00495605 11.05738620 1.58880990 29.04933325 9.67216431 3.98722427 29.04672928 2.74286362 1.58912291 0.00682238 15.21328097 8.79037937 29.04375577 13.82724478 6.38841320 29.05146918 12.44256266 8.78841230 29.04636729 5.51279416 6.38931017 29.04754391 8.28623440 1.58614019 29.04820137 6.89932763 3.98667209 29.04728505 5.51278201 1.58645839 0.00334306 4.12622076 3.98681736 0.00487296 12.44328748 7.18586961 2.28498167 11.05978188 4.78712380 2.28607811 9.67304054 7.18678349 2.28745955 13.83285843 4.78525015 2.29862497 11.05709516 9.58677117 2.28607375 4.13056995 2.39042743 2.30432186 8.28905772 9.58941159 2.28364323 12.45414331 2.39158729 2.29846896 8.28707886 4.78582836 2.27796958 6.90112085 7.18908622 2.27754542 5.51375108 4.78618112 2.28533698 15.21460902 7.18549026 2.27935596 9.67498339 2.38709570 2.28467953 13.82921374 9.58950943 2.28364671 6.89617774 2.38789118 2.28528672 16.60348290 9.59298480 2.27880397 5.50526685 3.18874424 4.55971249 4.13046997 5.58372222 4.55588571 2.75920126 3.19284649 4.59146707 12.44266131 5.58358914 4.54944595 6.90233071 0.78623567 4.54362094 11.06143247 7.98459689 4.54448031 4.12807535 0.78040898 4.55169984 13.83396194 7.98970692 4.53491219 9.67489566 5.57949188 4.54364302 8.29141828 3.17734702 4.52866650 6.90694243 5.59217042 4.52611570 11.06680800 3.18010151 4.54311775 8.28607757 7.98940380 4.53854549 1.36094460 0.79014820 4.54470983 5.51371824 7.99691067 4.52431358 9.67640435 0.78662233 4.54608807 6.90752778 3.98109369 6.78017050 5.51648320 1.56245867 6.84407738 4.10740746 3.98929657 6.91074278 8.29008515 1.57545704 6.85196453 5.52624213 6.41156615 6.80877957 15.21752952 8.78806281 6.84357361 13.81649143 6.40361560 6.83456765 12.44508161 8.78238715 6.84610640 2.73718541 1.56513433 6.85883107 12.42356840 3.98403253 6.85705916 11.05880837 1.57956775 6.85138551 9.68130629 3.98010406 6.84105215 9.67419744 8.77828201 6.84919438 8.29878417 6.39018891 6.84223894 6.90445367 8.78477390 6.84066430 11.05634848 6.38377450 6.85075943 7.62450329 3.48069097 9.31597500 7.52078710 5.02065171 9.15083906 5.27870338 4.31357369 9.33797493 4.04973667 5.28815206 9.26879998 7.02981390 4.23868094 9.49611302 4.29439412 4.34098474 9.21167975 8.68352644 4.33733481 11.74792613 6.54852109 5.59336437 12.15404164 7.25685088 4.33373538 11.98302521 -------------------------------------------------------------------------------------------------------- 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 4706 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4216236E+04 (-0.2538310E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem Tr[quadrupol] -14401.939051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010839 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64137079 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400606.62749826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.51960590 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00090112 eigenvalues EBANDS = 2460.04014710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.23579596 eV energy without entropy = 4216.23669708 energy(sigma->0) = 4216.23609633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4321808E+04 (-0.3927758E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem Tr[quadrupol] -14401.939051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010839 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64137079 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400606.62749826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.51960590 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00185619 eigenvalues EBANDS = -1861.76729239 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.57259859 eV energy without entropy = -105.57074240 energy(sigma->0) = -105.57197986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3217161E+03 (-0.3007726E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem Tr[quadrupol] -14401.939051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010839 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64137079 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400606.62749826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.51960590 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01374755 eigenvalues EBANDS = -2183.49896776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.28867023 eV energy without entropy = -427.30241778 energy(sigma->0) = -427.29325275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.8457532E+01 (-0.8357419E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem Tr[quadrupol] -14401.939051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010839 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64137079 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400606.62749826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.51960590 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01388251 eigenvalues EBANDS = -2191.95663493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.74620245 eV energy without entropy = -435.76008495 energy(sigma->0) = -435.75082995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.2884938E+00 (-0.2877383E+00) number of electron 674.0000008 magnetization 69.8760991 augmentation part 188.3561684 magnetization 53.6294191 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem Tr[quadrupol] -14401.939051 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99679E+01 rms(broyden)= 0.99675E+01 rms(prec ) = 0.10043E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64137079 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400606.62749826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.51960590 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01388965 eigenvalues EBANDS = -2192.24513585 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.03469621 eV energy without entropy = -436.04858587 energy(sigma->0) = -436.03932610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.4652618E+02 (-0.1088450E+02) number of electron 674.0000008 magnetization 67.1017894 augmentation part 199.4766628 magnetization 51.0427646 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.864826 electrons x Angstroem Tr[quadrupol] -14389.178546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021881 eV added-field ion interaction 43.724108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72479E+01 rms(broyden)= 0.72473E+01 rms(prec ) = 0.77767E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9035 0.9035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.35443684 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -399747.32895971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14009412 PAW double counting = 52089.66978725 -50381.60968944 entropy T*S EENTRO = 0.01496912 eigenvalues EBANDS = -2963.56029803 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.50851200 eV energy without entropy = -389.52348111 energy(sigma->0) = -389.51350170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11347 total energy-change (2. order) :-0.4204261E+03 (-0.4409361E+02) number of electron 674.0000007 magnetization 65.5540263 augmentation part 181.1213636 magnetization 46.6428972 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.607659 electrons x Angstroem Tr[quadrupol] -14389.513957 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.277316 eV added-field ion interaction -472.074989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15038E+02 rms(broyden)= 0.15037E+02 rms(prec ) = 0.20262E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6035 1.0613 0.1456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 880.29990466 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400609.46206845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.41764318 PAW double counting = 55978.26343843 -54302.89932974 entropy T*S EENTRO = 0.00588945 eigenvalues EBANDS = -1965.37128384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -809.93465846 eV energy without entropy = -809.94054791 energy(sigma->0) = -809.93662161 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10022 total energy-change (2. order) : 0.3138723E+03 (-0.1163074E+02) number of electron 674.0000008 magnetization 62.7133192 augmentation part 195.8743433 magnetization 50.5942460 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.465115 electrons x Angstroem Tr[quadrupol] -14404.251391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.177778 eV added-field ion interaction 131.986839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91058E+01 rms(broyden)= 0.91055E+01 rms(prec ) = 0.10266E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6272 1.3957 0.3290 0.1568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1485.46127090 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400310.03451713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.19454333 PAW double counting = 57914.70823653 -56263.80464494 entropy T*S EENTRO = -0.01481607 eigenvalues EBANDS = -2531.38353612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.06231566 eV energy without entropy = -496.04749960 energy(sigma->0) = -496.05737697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) : 0.8097445E+02 (-0.6692082E+01) number of electron 674.0000008 magnetization 60.1537356 augmentation part 200.4060329 magnetization 49.3752934 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.183411 electrons x Angstroem Tr[quadrupol] -14379.079392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000984 eV added-field ion interaction -10.367416 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56675E+01 rms(broyden)= 0.56672E+01 rms(prec ) = 0.75362E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7095 1.6963 0.6478 0.3742 0.1198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.28380993 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -399681.88240040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.54371256 PAW double counting = 60666.09064345 -59045.00525634 entropy T*S EENTRO = -0.02099295 eigenvalues EBANDS = -2910.90852486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.08786076 eV energy without entropy = -415.06686782 energy(sigma->0) = -415.08086312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10306 total energy-change (2. order) : 0.2349275E+02 (-0.4098171E+01) number of electron 674.0000008 magnetization 58.4481715 augmentation part 199.9619986 magnetization 43.6177500 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.384656 electrons x Angstroem Tr[quadrupol] -14407.450326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.166362 eV added-field ion interaction -106.334175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42674E+01 rms(broyden)= 0.42671E+01 rms(prec ) = 0.60978E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6881 1.8261 0.5653 0.5653 0.3605 0.1232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1247.15167269 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400351.43722188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93840540 PAW double counting = 61183.98927613 -59556.04752416 entropy T*S EENTRO = -0.02014003 eigenvalues EBANDS = -2130.98072341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.59510742 eV energy without entropy = -391.57496739 energy(sigma->0) = -391.58839407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10306 total energy-change (2. order) : 0.5582886E+01 (-0.2315099E+01) number of electron 674.0000008 magnetization 56.7872915 augmentation part 199.4294089 magnetization 40.4641872 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.859968 electrons x Angstroem Tr[quadrupol] -14421.615258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021636 eV added-field ion interaction -30.649359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43747E+01 rms(broyden)= 0.43745E+01 rms(prec ) = 0.54842E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6665 2.0997 0.6931 0.4291 0.4291 0.1244 0.2234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.98121538 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400586.78752508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.08559562 PAW double counting = 61660.74817910 -60034.42943886 entropy T*S EENTRO = -0.01325246 eigenvalues EBANDS = -1965.40814275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.01222119 eV energy without entropy = -385.99896873 energy(sigma->0) = -386.00780371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9996 total energy-change (2. order) : 0.1042368E+02 (-0.7602453E+00) number of electron 674.0000008 magnetization 55.7489200 augmentation part 200.4980305 magnetization 39.5274838 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.065179 electrons x Angstroem Tr[quadrupol] -14412.853539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000124 eV added-field ion interaction -3.100869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28500E+01 rms(broyden)= 0.28491E+01 rms(prec ) = 0.36073E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6384 2.0603 0.5718 0.5718 0.4412 0.4412 0.1239 0.2586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.55121677 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400382.08023765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31611810 PAW double counting = 62370.05682535 -60752.50022054 entropy T*S EENTRO = 0.01046049 eigenvalues EBANDS = -2176.75384886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.58853850 eV energy without entropy = -375.59899898 energy(sigma->0) = -375.59202533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) : 0.5628124E+00 (-0.3308267E+00) number of electron 674.0000008 magnetization 55.0839057 augmentation part 200.8646686 magnetization 39.0549898 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.256053 electrons x Angstroem Tr[quadrupol] -14407.051165 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001918 eV added-field ion interaction 9.889722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22778E+01 rms(broyden)= 0.22777E+01 rms(prec ) = 0.29040E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6052 2.0739 0.5439 0.5439 0.5488 0.1241 0.3851 0.3851 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.54001396 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400246.50262702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.89580161 PAW double counting = 62239.26758441 -60621.05718647 entropy T*S EENTRO = -0.00316108 eigenvalues EBANDS = -2323.97729938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.02572612 eV energy without entropy = -375.02256503 energy(sigma->0) = -375.02467242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10150 total energy-change (2. order) : 0.8298090E+00 (-0.1355485E+00) number of electron 674.0000008 magnetization 53.5574281 augmentation part 200.9246233 magnetization 37.8111640 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.332896 electrons x Angstroem Tr[quadrupol] -14403.137756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003242 eV added-field ion interaction 11.864467 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14823E+01 rms(broyden)= 0.14823E+01 rms(prec ) = 0.17329E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6332 2.1174 0.7857 0.7857 0.5656 0.4354 0.4354 0.1240 0.2556 0.1936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.51343474 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400173.30591598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.18788301 PAW double counting = 62247.23572083 -60629.17074171 entropy T*S EENTRO = -0.01564188 eigenvalues EBANDS = -2396.45180397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.19591712 eV energy without entropy = -374.18027524 energy(sigma->0) = -374.19070316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10445 total energy-change (2. order) :-0.4075808E+01 (-0.1320672E+00) number of electron 674.0000008 magnetization 51.4772611 augmentation part 201.1067474 magnetization 35.7002133 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.508372 electrons x Angstroem Tr[quadrupol] -14396.432986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007561 eV added-field ion interaction 16.601653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12814E+01 rms(broyden)= 0.12813E+01 rms(prec ) = 0.14408E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6389 2.0794 0.9548 0.9548 0.5469 0.5469 0.3675 0.3675 0.1240 0.2392 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.24630207 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400046.84565410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.58511057 PAW double counting = 62334.32375081 -60717.20949502 entropy T*S EENTRO = -0.01004945 eigenvalues EBANDS = -2527.17283787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.27172514 eV energy without entropy = -378.26167569 energy(sigma->0) = -378.26837533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10563 total energy-change (2. order) :-0.5388324E+01 (-0.1360745E+00) number of electron 674.0000008 magnetization 48.5228370 augmentation part 200.9717242 magnetization 33.2992834 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.734479 electrons x Angstroem Tr[quadrupol] -14394.955143 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015782 eV added-field ion interaction 43.708202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12759E+01 rms(broyden)= 0.12758E+01 rms(prec ) = 0.15036E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6640 1.8140 1.2294 1.2294 0.6692 0.6692 0.3943 0.3943 0.1240 0.3290 0.2607 0.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.34462943 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400016.74780006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.36129337 PAW double counting = 62301.76615261 -60683.00324752 entropy T*S EENTRO = -0.01225864 eigenvalues EBANDS = -2588.17996600 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66004898 eV energy without entropy = -383.64779033 energy(sigma->0) = -383.65596276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11305 total energy-change (2. order) :-0.5696421E+01 (-0.2203048E+00) number of electron 674.0000008 magnetization 46.5418716 augmentation part 200.5350231 magnetization 31.9017386 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.858482 electrons x Angstroem Tr[quadrupol] -14395.548266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021561 eV added-field ion interaction 58.771677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93077E+00 rms(broyden)= 0.93074E+00 rms(prec ) = 0.99195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6735 1.8422 1.8422 0.9207 0.6744 0.6744 0.5939 0.3688 0.3688 0.1240 0.2603 0.2255 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.40232569 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400037.83789753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.75496289 PAW double counting = 62194.65855962 -60572.73983887 entropy T*S EENTRO = -0.00578850 eigenvalues EBANDS = -2587.39994085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.35646971 eV energy without entropy = -389.35068121 energy(sigma->0) = -389.35454021 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10349 total energy-change (2. order) :-0.2675310E+01 (-0.6216115E-01) number of electron 674.0000008 magnetization 44.5800115 augmentation part 200.4530276 magnetization 30.3159948 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.965927 electrons x Angstroem Tr[quadrupol] -14395.256455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027296 eV added-field ion interaction 71.891299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63795E+00 rms(broyden)= 0.63794E+00 rms(prec ) = 0.65763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6756 1.9320 1.9320 0.6598 0.6598 0.8621 0.7211 0.4020 0.4020 0.4091 0.1240 0.2504 0.2416 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.51621311 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400028.71477296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.79995221 PAW double counting = 62189.94633308 -60567.55806598 entropy T*S EENTRO = -0.01150394 eigenvalues EBANDS = -2610.82108291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.03177954 eV energy without entropy = -392.02027559 energy(sigma->0) = -392.02794489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10609 total energy-change (2. order) :-0.2611134E+01 (-0.4502805E-01) number of electron 674.0000008 magnetization 41.5987429 augmentation part 200.4814199 magnetization 27.9776256 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.048338 electrons x Angstroem Tr[quadrupol] -14393.929779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032152 eV added-field ion interaction 74.897077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65178E+00 rms(broyden)= 0.65177E+00 rms(prec ) = 0.71019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7105 2.1251 2.1251 0.8684 0.8684 0.6964 0.6964 0.6735 0.3933 0.3933 0.1240 0.3081 0.2551 0.2332 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.51713503 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400002.83068812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.86721107 PAW double counting = 62208.94800434 -60587.03733311 entropy T*S EENTRO = -0.01449118 eigenvalues EBANDS = -2639.90389941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.64291353 eV energy without entropy = -394.62842236 energy(sigma->0) = -394.63808314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11562 total energy-change (2. order) :-0.3169859E+01 (-0.8835361E-01) number of electron 674.0000008 magnetization 38.4276424 augmentation part 200.5030023 magnetization 25.8616881 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.095379 electrons x Angstroem Tr[quadrupol] -14392.908386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035102 eV added-field ion interaction 74.989609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71472E+00 rms(broyden)= 0.71472E+00 rms(prec ) = 0.81344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7300 2.3133 2.3133 1.0537 1.0537 0.6764 0.6764 0.6413 0.3846 0.3846 0.3750 0.1240 0.2914 0.2505 0.2255 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.60671711 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -399984.30047489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.71995237 PAW double counting = 62181.16366622 -60559.37798278 entropy T*S EENTRO = -0.01490708 eigenvalues EBANDS = -2659.42089128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.81277248 eV energy without entropy = -397.79786540 energy(sigma->0) = -397.80780345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11871 total energy-change (2. order) :-0.2792453E+01 (-0.9184981E-01) number of electron 674.0000008 magnetization 34.3786254 augmentation part 200.4364142 magnetization 22.9785876 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.094626 electrons x Angstroem Tr[quadrupol] -14392.617107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035054 eV added-field ion interaction 65.140221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67691E+00 rms(broyden)= 0.67690E+00 rms(prec ) = 0.76720E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7736 2.7299 2.5023 1.2471 1.2471 0.6584 0.6584 0.6134 0.6134 0.3853 0.3853 0.1240 0.3351 0.2504 0.2351 0.1870 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.75737654 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -399986.45485965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.81038365 PAW double counting = 62126.42352448 -60504.39614680 entropy T*S EENTRO = -0.01577611 eigenvalues EBANDS = -2648.54087552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.60522556 eV energy without entropy = -400.58944945 energy(sigma->0) = -400.59996686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12269 total energy-change (2. order) :-0.3450388E+01 (-0.1238530E+00) number of electron 674.0000008 magnetization 28.8056487 augmentation part 200.2962406 magnetization 18.8832144 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.991034 electrons x Angstroem Tr[quadrupol] -14393.459193 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028733 eV added-field ion interaction 56.018657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57913E+00 rms(broyden)= 0.57912E+00 rms(prec ) = 0.65317E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8478 4.1021 2.3877 1.3707 1.3707 0.6654 0.6654 0.6721 0.6721 0.3874 0.3874 0.4391 0.1240 0.2962 0.2545 0.2329 0.1871 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.64213387 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400007.56449718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.27532389 PAW double counting = 62028.85486811 -60406.22208383 entropy T*S EENTRO = -0.01700211 eigenvalues EBANDS = -2619.83550428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.05561368 eV energy without entropy = -404.03861158 energy(sigma->0) = -404.04994631 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12915 total energy-change (2. order) :-0.4224822E+01 (-0.1765975E+00) number of electron 674.0000008 magnetization 25.7714367 augmentation part 200.0949738 magnetization 18.1553715 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.747978 electrons x Angstroem Tr[quadrupol] -14395.054047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016367 eV added-field ion interaction 37.816462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63814E+00 rms(broyden)= 0.63812E+00 rms(prec ) = 0.75410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8541 4.6006 2.4600 1.4106 1.4106 0.6716 0.6716 0.6679 0.6679 0.5083 0.3872 0.3872 0.1240 0.2921 0.2688 0.2325 0.2325 0.1870 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.45230412 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400043.83478850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.10505610 PAW double counting = 61899.27853619 -60275.98127477 entropy T*S EENTRO = -0.02532051 eigenvalues EBANDS = -2567.08609595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.28043548 eV energy without entropy = -408.25511497 energy(sigma->0) = -408.27199531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11652 total energy-change (2. order) :-0.1574240E+01 (-0.5072937E-01) number of electron 674.0000008 magnetization 25.2740704 augmentation part 199.9961945 magnetization 19.1168042 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.640980 electrons x Angstroem Tr[quadrupol] -14397.659494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012020 eV added-field ion interaction 55.356184 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59956E+00 rms(broyden)= 0.59955E+00 rms(prec ) = 0.69454E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8170 4.5574 2.4219 1.3972 1.3972 0.6701 0.6701 0.6784 0.6784 0.5197 0.3871 0.3871 0.1240 0.3025 0.2706 0.2433 0.2343 0.1870 0.1952 0.2004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.99637363 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400072.86554963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.87852620 PAW double counting = 61828.62269273 -60205.03080564 entropy T*S EENTRO = -0.02423022 eigenvalues EBANDS = -2556.24283078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.85467587 eV energy without entropy = -409.83044565 energy(sigma->0) = -409.84659913 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10574 total energy-change (2. order) :-0.2596764E+00 (-0.3428284E-02) number of electron 674.0000008 magnetization 25.6709014 augmentation part 199.9847441 magnetization 19.7518593 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.644930 electrons x Angstroem Tr[quadrupol] -14398.610338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012168 eV added-field ion interaction 67.242688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56818E+00 rms(broyden)= 0.56818E+00 rms(prec ) = 0.64718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8132 4.5717 2.3956 1.3867 1.3867 0.7279 0.6714 0.6714 0.6868 0.6868 0.5574 0.3867 0.3867 0.1240 0.3004 0.2939 0.2474 0.2339 0.1870 0.1953 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1420.88272991 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400078.45149067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.63872251 PAW double counting = 61817.00171202 -60193.37722576 entropy T*S EENTRO = -0.02512530 eigenvalues EBANDS = -2562.59482283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.11435229 eV energy without entropy = -410.08922699 energy(sigma->0) = -410.10597719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10283 total energy-change (2. order) : 0.1119161E+00 (-0.8166974E-03) number of electron 674.0000008 magnetization 27.5389885 augmentation part 199.9896847 magnetization 21.3983976 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.689230 electrons x Angstroem Tr[quadrupol] -14398.716992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013897 eV added-field ion interaction 78.030677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54593E+00 rms(broyden)= 0.54593E+00 rms(prec ) = 0.61255E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8472 4.5796 2.3522 1.8961 1.3622 1.3622 0.6734 0.6734 0.7166 0.7166 0.5877 0.3876 0.3876 0.1240 0.3182 0.3182 0.2597 0.2597 0.2337 0.2048 0.1869 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1431.66898911 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400074.89157766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.70990761 PAW double counting = 61825.39838126 -60201.78221462 entropy T*S EENTRO = -0.02642410 eigenvalues EBANDS = -2576.89064569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.00243623 eV energy without entropy = -409.97601213 energy(sigma->0) = -409.99362820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12076 total energy-change (2. order) : 0.6468674E+00 (-0.7864128E-02) number of electron 674.0000008 magnetization 30.6846797 augmentation part 200.0181008 magnetization 23.4647100 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.733746 electrons x Angstroem Tr[quadrupol] -14396.643996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015751 eV added-field ion interaction 56.799902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53202E+00 rms(broyden)= 0.53201E+00 rms(prec ) = 0.60575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9403 4.8615 3.7783 2.2958 1.3470 1.3470 0.6752 0.6752 0.7833 0.7833 0.6286 0.6286 0.3869 0.3869 0.3871 0.1240 0.3019 0.2599 0.2459 0.2345 0.1871 0.1962 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.43636083 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400058.14536971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.31499718 PAW double counting = 61857.67847153 -60234.05920050 entropy T*S EENTRO = -0.02450649 eigenvalues EBANDS = -2572.36746957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.35556887 eV energy without entropy = -409.33106238 energy(sigma->0) = -409.34740004 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13665 total energy-change (2. order) : 0.5377645E-01 (-0.1210614E-01) number of electron 674.0000008 magnetization 35.4221458 augmentation part 200.0534634 magnetization 26.5547193 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.811436 electrons x Angstroem Tr[quadrupol] -14394.546169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019262 eV added-field ion interaction 48.287850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57824E+00 rms(broyden)= 0.57824E+00 rms(prec ) = 0.66398E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0526 6.3346 5.0557 2.3795 1.3670 1.3670 0.8936 0.8936 0.6703 0.6703 0.6297 0.6297 0.4953 0.3861 0.3861 0.1240 0.3298 0.3131 0.2533 0.2434 0.2341 0.1871 0.1959 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.92079760 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400035.24198582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.64730042 PAW double counting = 61891.88097888 -60268.42623722 entropy T*S EENTRO = -0.01412247 eigenvalues EBANDS = -2586.87967164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.30179241 eV energy without entropy = -409.28766994 energy(sigma->0) = -409.29708492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14378 total energy-change (2. order) : 0.8196655E+00 (-0.1777176E-01) number of electron 674.0000008 magnetization 30.6382198 augmentation part 200.0594557 magnetization 20.3977604 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.954533 electrons x Angstroem Tr[quadrupol] -14392.575472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026655 eV added-field ion interaction 48.259536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65136E+00 rms(broyden)= 0.65135E+00 rms(prec ) = 0.68122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9400 5.8691 3.2145 2.3134 1.3979 1.3979 0.6719 0.8704 0.8704 0.6715 0.6715 0.6085 0.6085 0.5601 0.3862 0.3862 0.1240 0.3441 0.3082 0.2541 0.2440 0.2342 0.1871 0.1959 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.88509057 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400007.78031170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.83941542 PAW double counting = 61921.29263041 -60297.79786725 entropy T*S EENTRO = -0.00743189 eigenvalues EBANDS = -2614.72480035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.48212694 eV energy without entropy = -408.47469506 energy(sigma->0) = -408.47964965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13555 total energy-change (2. order) :-0.1858875E+01 (-0.1932302E-01) number of electron 674.0000008 magnetization 21.3722291 augmentation part 200.0342297 magnetization 12.3990480 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.823154 electrons x Angstroem Tr[quadrupol] -14396.180153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019823 eV added-field ion interaction 71.089034 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56316E+00 rms(broyden)= 0.56316E+00 rms(prec ) = 0.60443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0411 8.9196 2.2902 1.8494 1.8494 1.4877 1.4877 0.9318 0.9318 0.6699 0.6699 0.6590 0.5905 0.5905 0.3860 0.3860 0.3579 0.1240 0.3068 0.2596 0.2334 0.2461 0.2461 0.1871 0.1960 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.72142057 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400045.58630361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.85302045 PAW double counting = 61873.86629880 -60250.38543007 entropy T*S EENTRO = -0.01096100 eigenvalues EBANDS = -2599.61019517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.34100218 eV energy without entropy = -410.33004118 energy(sigma->0) = -410.33734851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16425 total energy-change (2. order) :-0.2530137E+01 (-0.1227520E+00) number of electron 674.0000008 magnetization 14.8029995 augmentation part 199.9313969 magnetization 9.8097460 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.206694 electrons x Angstroem Tr[quadrupol] -14400.464241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001250 eV added-field ion interaction 8.599984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65671E+00 rms(broyden)= 0.65669E+00 rms(prec ) = 0.71564E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 11.2468 2.2698 2.0990 2.0990 1.5357 1.5357 0.9828 0.9828 0.6696 0.6696 0.6166 0.6166 0.5478 0.3863 0.3863 0.4188 0.3577 0.1240 0.3047 0.2545 0.2450 0.2341 0.1871 0.1713 0.1952 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.25094413 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400137.91437585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.55324262 PAW double counting = 61763.63809264 -60140.17137159 entropy T*S EENTRO = -0.02469615 eigenvalues EBANDS = -2445.01412253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.87113888 eV energy without entropy = -412.84644273 energy(sigma->0) = -412.86290683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15592 total energy-change (2. order) :-0.1172795E+01 (-0.4540800E-01) number of electron 674.0000008 magnetization 5.7793168 augmentation part 199.8535589 magnetization 3.3256969 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.147417 electrons x Angstroem Tr[quadrupol] -14405.726182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000636 eV added-field ion interaction -4.374281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57332E+00 rms(broyden)= 0.57330E+00 rms(prec ) = 0.58325E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2080 13.9082 2.1540 2.1540 2.1844 1.6119 1.6119 1.0021 1.0021 0.6700 0.6700 0.6278 0.6278 0.5332 0.5332 0.3865 0.3865 0.3636 0.1240 0.3052 0.2935 0.2542 0.2420 0.2344 0.1960 0.1871 0.1711 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.27729341 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400216.10854608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.47009223 PAW double counting = 61702.78776313 -60079.31809801 entropy T*S EENTRO = -0.00121769 eigenvalues EBANDS = -2353.96236876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04393392 eV energy without entropy = -414.04271624 energy(sigma->0) = -414.04352803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15360 total energy-change (2. order) :-0.1598299E+01 (-0.4160973E-01) number of electron 674.0000008 magnetization 5.0091886 augmentation part 199.8298297 magnetization 4.0396156 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.572560 electrons x Angstroem Tr[quadrupol] -14411.626938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009591 eV added-field ion interaction -35.780834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40681E+00 rms(broyden)= 0.40679E+00 rms(prec ) = 0.47130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1801 14.2174 2.1449 2.1449 2.1661 1.6209 1.6209 0.9902 0.9902 0.6701 0.6701 0.6393 0.6393 0.4999 0.4999 0.3869 0.3869 0.3609 0.1240 0.3052 0.2582 0.2537 0.2335 0.2364 0.2364 0.1713 0.1976 0.1872 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.86178554 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400304.44156964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.02729481 PAW double counting = 61659.46491381 -60036.32067759 entropy T*S EENTRO = 0.00870229 eigenvalues EBANDS = -2234.05383013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64223306 eV energy without entropy = -415.65093534 energy(sigma->0) = -415.64513382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10742 total energy-change (2. order) :-0.1372435E+00 (-0.1188554E-02) number of electron 674.0000008 magnetization 5.3196716 augmentation part 199.8389823 magnetization 4.5258310 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.580652 electrons x Angstroem Tr[quadrupol] -14411.672340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009864 eV added-field ion interaction -44.948803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38167E+00 rms(broyden)= 0.38167E+00 rms(prec ) = 0.45047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1807 14.5048 2.2030 2.2030 2.1364 1.6322 1.6322 0.9719 0.9719 0.6691 0.6691 0.6387 0.6387 0.5233 0.5233 0.5063 0.5063 0.3867 0.3867 0.3577 0.1240 0.3049 0.2816 0.2538 0.2434 0.2342 0.1960 0.1871 0.1712 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.69354348 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400307.19484204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.86523956 PAW double counting = 61664.38048275 -60041.37272599 entropy T*S EENTRO = 0.00718689 eigenvalues EBANDS = -2221.96950906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.77947657 eV energy without entropy = -415.78666346 energy(sigma->0) = -415.78187220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10542 total energy-change (2. order) :-0.8474327E-01 (-0.9482967E-03) number of electron 674.0000008 magnetization 5.1843576 augmentation part 199.8627482 magnetization 4.3713394 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.549790 electrons x Angstroem Tr[quadrupol] -14411.183164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008843 eV added-field ion interaction -45.840415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36113E+00 rms(broyden)= 0.36113E+00 rms(prec ) = 0.42300E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2488 16.3304 2.2714 2.2714 1.8304 1.8304 1.8088 1.0588 1.0588 0.9016 0.9016 0.6693 0.6693 0.6102 0.6102 0.5601 0.5601 0.3863 0.3863 0.3610 0.1240 0.3057 0.3035 0.2541 0.2440 0.2341 0.1960 0.1713 0.1870 0.1877 0.1788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.80295150 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400296.79470838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.71938472 PAW double counting = 61679.29872254 -60056.45300876 entropy T*S EENTRO = 0.00743442 eigenvalues EBANDS = -2231.25614372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86421984 eV energy without entropy = -415.87165426 energy(sigma->0) = -415.86669798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13044 total energy-change (2. order) :-0.3891313E+00 (-0.5095635E-02) number of electron 674.0000008 magnetization 3.9475912 augmentation part 199.9453440 magnetization 3.1894344 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.549415 electrons x Angstroem Tr[quadrupol] -14410.625765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008831 eV added-field ion interaction -47.448457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27799E+00 rms(broyden)= 0.27798E+00 rms(prec ) = 0.31169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 17.8698 2.1384 2.1384 2.1050 2.1050 1.4854 1.2270 1.2270 0.9086 0.9086 0.6696 0.6696 0.6137 0.6137 0.5686 0.5686 0.3861 0.3861 0.3591 0.3591 0.1240 0.3040 0.2815 0.2542 0.2440 0.2342 0.1961 0.1871 0.1844 0.1709 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.19492189 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400272.52472066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.09399448 PAW double counting = 61727.68598256 -60105.50969443 entropy T*S EENTRO = 0.00717978 eigenvalues EBANDS = -2253.01216259 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25335112 eV energy without entropy = -416.26053090 energy(sigma->0) = -416.25574438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12034 total energy-change (2. order) :-0.2486395E+00 (-0.2681492E-02) number of electron 674.0000008 magnetization 2.8128935 augmentation part 199.9946656 magnetization 2.2619774 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.581803 electrons x Angstroem Tr[quadrupol] -14410.924063 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009903 eV added-field ion interaction -50.245510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20395E+00 rms(broyden)= 0.20395E+00 rms(prec ) = 0.23356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3255 19.6641 2.3629 2.3629 1.9088 1.9088 1.4365 1.4365 1.4068 0.9078 0.9078 0.6703 0.6703 0.6614 0.6614 0.5593 0.5593 0.5573 0.3861 0.3861 0.3659 0.1240 0.3053 0.3053 0.2619 0.2537 0.2430 0.2342 0.1960 0.1871 0.1841 0.1711 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.39679726 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400265.28734985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.66948748 PAW double counting = 61748.38473310 -60126.63533116 entropy T*S EENTRO = 0.00535919 eigenvalues EBANDS = -2256.84683450 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50199063 eV energy without entropy = -416.50734981 energy(sigma->0) = -416.50377702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11119 total energy-change (2. order) :-0.2125963E+00 (-0.1622630E-02) number of electron 674.0000008 magnetization 2.0452542 augmentation part 200.0346817 magnetization 1.7067256 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.588021 electrons x Angstroem Tr[quadrupol] -14411.103819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010116 eV added-field ion interaction -49.028076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17976E+00 rms(broyden)= 0.17976E+00 rms(prec ) = 0.21757E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3530 20.9417 2.5234 2.5234 1.8544 1.8544 1.5210 1.4723 1.4723 0.9245 0.9245 0.6710 0.6710 0.7198 0.7198 0.5908 0.5605 0.5605 0.3863 0.3863 0.4003 0.1240 0.3488 0.3132 0.3030 0.2546 0.2343 0.2441 0.2403 0.1961 0.1871 0.1842 0.1712 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.61401825 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400254.89144124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.32475343 PAW double counting = 61751.47014056 -60129.92496662 entropy T*S EENTRO = 0.00409990 eigenvalues EBANDS = -2268.12233902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71458688 eV energy without entropy = -416.71868678 energy(sigma->0) = -416.71595352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10697 total energy-change (2. order) :-0.1017244E+00 (-0.9648832E-03) number of electron 674.0000008 magnetization 1.9591973 augmentation part 200.0679062 magnetization 1.7809493 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.562043 electrons x Angstroem Tr[quadrupol] -14410.845506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009242 eV added-field ion interaction -45.185191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17271E+00 rms(broyden)= 0.17271E+00 rms(prec ) = 0.21871E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3517 21.2580 2.5802 2.5802 1.8486 1.8486 1.6421 1.4863 1.4863 0.9576 0.9576 0.7894 0.7894 0.6712 0.6712 0.6015 0.6015 0.5491 0.5491 0.3862 0.3862 0.1240 0.3588 0.3588 0.3033 0.2951 0.2543 0.2447 0.2345 0.2366 0.1960 0.1871 0.1842 0.1712 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.45777729 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400237.42612788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.10876472 PAW double counting = 61745.31636884 -60123.81656952 entropy T*S EENTRO = 0.00310389 eigenvalues EBANDS = -2289.27077643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81631125 eV energy without entropy = -416.81941514 energy(sigma->0) = -416.81734588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10974 total energy-change (2. order) :-0.7397448E-01 (-0.8769827E-03) number of electron 674.0000008 magnetization 2.0541340 augmentation part 200.0954632 magnetization 1.8836825 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.492501 electrons x Angstroem Tr[quadrupol] -14409.946579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007096 eV added-field ion interaction -38.124896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15022E+00 rms(broyden)= 0.15021E+00 rms(prec ) = 0.18865E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3524 21.4524 2.7043 2.7043 1.8489 1.8489 1.8385 1.4642 1.4642 1.0853 1.0853 0.8266 0.8266 0.6702 0.6702 0.6167 0.6167 0.5696 0.5696 0.3862 0.3862 0.4243 0.3635 0.1240 0.3103 0.3103 0.2895 0.2542 0.2440 0.2350 0.2350 0.1961 0.1871 0.1842 0.1712 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.52021720 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400210.56828317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92798811 PAW double counting = 61745.73250884 -60124.24503264 entropy T*S EENTRO = 0.00296107 eigenvalues EBANDS = -2323.07179298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89028572 eV energy without entropy = -416.89324679 energy(sigma->0) = -416.89127275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11584 total energy-change (2. order) :-0.1415191E+00 (-0.1174445E-02) number of electron 674.0000008 magnetization 2.0219443 augmentation part 200.1216365 magnetization 1.8051640 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.383897 electrons x Angstroem Tr[quadrupol] -14408.845125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004312 eV added-field ion interaction -21.699994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11848E+00 rms(broyden)= 0.11848E+00 rms(prec ) = 0.14392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3568 21.7590 2.8236 2.8236 2.2192 1.8630 1.8630 1.4629 1.4629 1.1367 1.1367 0.8457 0.8457 0.6701 0.6701 0.6089 0.6089 0.5939 0.5939 0.5030 0.3862 0.3862 0.1240 0.3649 0.3559 0.3040 0.3028 0.2548 0.2548 0.2438 0.2344 0.2358 0.1960 0.1871 0.1842 0.1712 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.94790452 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400173.70682950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66215711 PAW double counting = 61749.54219787 -60128.05851874 entropy T*S EENTRO = 0.00222195 eigenvalues EBANDS = -2376.23208592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.03180487 eV energy without entropy = -417.03402682 energy(sigma->0) = -417.03254552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11506 total energy-change (2. order) :-0.1580736E+00 (-0.9782492E-03) number of electron 674.0000008 magnetization 1.9896152 augmentation part 200.1425458 magnetization 1.7468009 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.273435 electrons x Angstroem Tr[quadrupol] -14407.360083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002187 eV added-field ion interaction -14.640213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98766E-01 rms(broyden)= 0.98764E-01 rms(prec ) = 0.11529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 21.9188 2.8422 2.8422 2.4600 1.8688 1.8688 1.4692 1.4692 1.1594 1.1594 0.8515 0.8515 0.6702 0.6702 0.6027 0.6027 0.6065 0.6065 0.4816 0.3862 0.3862 0.4372 0.3616 0.1240 0.3206 0.3053 0.2887 0.2544 0.2440 0.2342 0.2389 0.1961 0.1871 0.2143 0.1842 0.1712 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.00980900 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400137.42364232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39163464 PAW double counting = 61752.32516353 -60130.83225900 entropy T*S EENTRO = 0.00309425 eigenvalues EBANDS = -2419.47482641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18987847 eV energy without entropy = -417.19297272 energy(sigma->0) = -417.19090989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10854 total energy-change (2. order) :-0.1004619E+00 (-0.4836738E-03) number of electron 674.0000008 magnetization 1.9085549 augmentation part 200.1582136 magnetization 1.6396259 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.200147 electrons x Angstroem Tr[quadrupol] -14406.318205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001172 eV added-field ion interaction -10.119072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78737E-01 rms(broyden)= 0.78736E-01 rms(prec ) = 0.87653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 22.0433 2.9572 2.9572 2.7218 1.8753 1.8753 1.4581 1.4581 1.2113 1.2113 0.8600 0.8600 0.6705 0.6705 0.6790 0.6790 0.6173 0.6173 0.5639 0.5639 0.3862 0.3862 0.3677 0.3529 0.1240 0.3021 0.3021 0.2681 0.2542 0.2440 0.2347 0.2347 0.1960 0.1871 0.1842 0.1712 0.1687 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.53196539 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400112.70648458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21689723 PAW double counting = 61755.55689059 -60134.07679260 entropy T*S EENTRO = 0.00192697 eigenvalues EBANDS = -2448.62589127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29034042 eV energy without entropy = -417.29226739 energy(sigma->0) = -417.29098274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11211 total energy-change (2. order) :-0.8330616E-01 (-0.5140619E-03) number of electron 674.0000008 magnetization 1.7066731 augmentation part 200.1749769 magnetization 1.4217498 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.122633 electrons x Angstroem Tr[quadrupol] -14405.108479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000440 eV added-field ion interaction -5.834231 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65249E-01 rms(broyden)= 0.65248E-01 rms(prec ) = 0.67204E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3478 22.1186 3.1070 3.0887 3.0887 1.8830 1.8830 1.4336 1.4336 1.3088 1.3088 0.8243 0.8243 0.8213 0.8213 0.6704 0.6704 0.6144 0.6144 0.5955 0.5955 0.3862 0.3862 0.3914 0.1240 0.3505 0.3262 0.3040 0.2961 0.2540 0.2533 0.2442 0.2344 0.2344 0.1960 0.1871 0.1842 0.1712 0.1687 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.81753896 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400085.58413707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05521458 PAW double counting = 61761.55731707 -60140.12023548 entropy T*S EENTRO = 0.00245506 eigenvalues EBANDS = -2479.91294754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37364658 eV energy without entropy = -417.37610163 energy(sigma->0) = -417.37446493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12045 total energy-change (2. order) :-0.1486770E-01 (-0.7831115E-03) number of electron 674.0000008 magnetization 1.2064275 augmentation part 200.1961037 magnetization 0.9120266 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.013442 electrons x Angstroem Tr[quadrupol] -14403.334012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.398873 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61652E-01 rms(broyden)= 0.61649E-01 rms(prec ) = 0.65158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3646 22.3225 4.5305 2.6003 2.6003 1.8909 1.8909 1.7279 1.7279 1.3300 1.3300 0.9012 0.9012 0.8286 0.8286 0.6703 0.6703 0.6376 0.6376 0.6102 0.6102 0.5264 0.3862 0.3862 0.3604 0.3604 0.1240 0.3095 0.3043 0.2912 0.2542 0.2484 0.2434 0.2344 0.2344 0.1960 0.1871 0.1842 0.1712 0.1687 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.25333138 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400047.05450328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94292800 PAW double counting = 61774.45492531 -60153.10914058 entropy T*S EENTRO = 0.00189325 eigenvalues EBANDS = -2523.68909622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38851428 eV energy without entropy = -417.39040753 energy(sigma->0) = -417.38914537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11167 total energy-change (2. order) :-0.1315240E-01 (-0.4280011E-03) number of electron 674.0000008 magnetization 0.4978057 augmentation part 200.2034403 magnetization 0.2795821 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.036389 electrons x Angstroem Tr[quadrupol] -14402.208256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction 0.971185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51419E-01 rms(broyden)= 0.51418E-01 rms(prec ) = 0.56807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4031 22.7130 5.9054 2.7912 2.4278 2.4278 1.8905 1.8905 1.4200 1.4200 1.3682 0.8438 0.8438 0.6704 0.6704 0.8844 0.8844 0.8323 0.6098 0.6098 0.6161 0.6161 0.3862 0.3862 0.3983 0.1240 0.3630 0.3548 0.3041 0.3041 0.2841 0.2542 0.2456 0.2438 0.2342 0.2342 0.1960 0.1871 0.1842 0.1712 0.1687 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.62335556 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400023.87378644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87832136 PAW double counting = 61784.74273429 -60163.47673644 entropy T*S EENTRO = 0.00150985 eigenvalues EBANDS = -2548.10821271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40166668 eV energy without entropy = -417.40317653 energy(sigma->0) = -417.40216997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11431 total energy-change (2. order) :-0.9500985E-01 (-0.5134614E-03) number of electron 674.0000008 magnetization 0.2391637 augmentation part 200.2101505 magnetization 0.1619915 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.064814 electrons x Angstroem Tr[quadrupol] -14401.492620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction 4.630554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31810E-01 rms(broyden)= 0.31808E-01 rms(prec ) = 0.33845E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4173 22.8956 6.6523 2.6864 2.6108 2.6108 1.8910 1.8910 1.4728 1.4728 1.1234 1.0734 1.0734 0.8477 0.8477 0.9245 0.6704 0.6704 0.6078 0.6078 0.6131 0.6131 0.5325 0.3862 0.3862 0.1240 0.3688 0.3688 0.3374 0.3026 0.3026 0.2780 0.2541 0.2451 0.2428 0.2343 0.2343 0.1960 0.1871 0.1842 0.1712 0.1687 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.28264085 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400008.19841963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75059597 PAW double counting = 61792.85452815 -60171.67595691 entropy T*S EENTRO = 0.00111217 eigenvalues EBANDS = -2567.32232498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49667653 eV energy without entropy = -417.49778870 energy(sigma->0) = -417.49704726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11202 total energy-change (2. order) :-0.8245409E-01 (-0.3505452E-03) number of electron 674.0000008 magnetization 0.2600791 augmentation part 200.2118355 magnetization 0.2452423 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.072737 electrons x Angstroem Tr[quadrupol] -14401.188039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000155 eV added-field ion interaction 3.677441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30544E-01 rms(broyden)= 0.30543E-01 rms(prec ) = 0.37224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4176 22.8877 7.1661 2.6235 2.6235 2.6415 1.8926 1.8926 1.5237 1.5237 1.2722 1.2722 0.9953 0.9953 0.8515 0.8515 0.6704 0.6704 0.6096 0.6096 0.6189 0.6189 0.5382 0.5018 0.3862 0.3862 0.1240 0.3634 0.3634 0.3176 0.3072 0.2996 0.2745 0.2542 0.2450 0.2429 0.2342 0.2342 0.1960 0.1871 0.1842 0.1712 0.1687 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.32949560 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400002.87329998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66718926 PAW double counting = 61793.54241388 -60172.38481971 entropy T*S EENTRO = 0.00123750 eigenvalues EBANDS = -2571.67249502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57913062 eV energy without entropy = -417.58036813 energy(sigma->0) = -417.57954312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11450 total energy-change (2. order) :-0.5853958E-01 (-0.3451368E-03) number of electron 674.0000008 magnetization 0.1059811 augmentation part 200.2116013 magnetization 0.0911585 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.072260 electrons x Angstroem Tr[quadrupol] -14400.830968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction 3.006529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22400E-01 rms(broyden)= 0.22398E-01 rms(prec ) = 0.23819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4526 23.1077 8.6998 2.7338 2.7338 1.8915 1.8915 1.9952 1.9952 1.6997 1.4237 1.4237 1.0739 1.0739 0.8455 0.8455 0.6704 0.6704 0.6569 0.6569 0.6085 0.6085 0.5790 0.5790 0.3862 0.3862 0.3737 0.3737 0.1240 0.3448 0.3059 0.3059 0.2960 0.2717 0.2541 0.2449 0.2427 0.2342 0.2342 0.1960 0.1871 0.1842 0.1712 0.1687 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.65858604 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -399997.68521040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61515346 PAW double counting = 61794.26929624 -60173.11305036 entropy T*S EENTRO = 0.00101461 eigenvalues EBANDS = -2576.19460763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63767020 eV energy without entropy = -417.63868481 energy(sigma->0) = -417.63800840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11848 total energy-change (2. order) :-0.6363611E-01 (-0.3951813E-03) number of electron 674.0000008 magnetization 0.0810328 augmentation part 200.2050809 magnetization 0.0951204 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.068905 electrons x Angstroem Tr[quadrupol] -14400.493859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000139 eV added-field ion interaction 2.661359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21891E-01 rms(broyden)= 0.21890E-01 rms(prec ) = 0.24598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 23.3783 7.7796 2.7630 1.8986 1.8986 2.0930 1.8533 1.8533 1.2389 1.2389 0.8260 0.8260 0.8404 0.8404 0.6266 0.6266 0.5973 0.5973 0.5225 0.5225 0.4728 0.3790 0.3790 0.1292 0.3463 0.3092 0.3092 0.2956 0.2932 0.1659 0.1700 0.1714 0.1851 0.1905 0.2012 0.2694 0.2497 0.2345 0.2345 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.31342991 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -399993.10920701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56829512 PAW double counting = 61792.32322768 -60171.12603153 entropy T*S EENTRO = 0.00099445 eigenvalues EBANDS = -2580.48316278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70130631 eV energy without entropy = -417.70230076 energy(sigma->0) = -417.70163779 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10865 total energy-change (2. order) :-0.1707404E-02 (-0.1032862E-03) number of electron 674.0000008 magnetization 0.0684337 augmentation part 200.1941455 magnetization 0.0910350 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.038038 electrons x Angstroem Tr[quadrupol] -14400.831517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 1.355693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14059E-01 rms(broyden)= 0.14057E-01 rms(prec ) = 0.15276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4742 23.2809 9.1179 2.7570 1.9276 1.9276 2.2299 2.2299 1.5846 1.2659 1.2659 1.1368 0.8174 0.8174 0.7547 0.7547 0.6304 0.6304 0.6513 0.5627 0.5627 0.4731 0.1248 0.3996 0.3709 0.3613 0.1659 0.1696 0.1721 0.1850 0.1900 0.2001 0.3158 0.3131 0.2949 0.2949 0.2776 0.2638 0.2499 0.2344 0.2344 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.00786030 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400002.20606809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60060763 PAW double counting = 61783.90090323 -60162.61719786 entropy T*S EENTRO = 0.00110999 eigenvalues EBANDS = -2570.20137677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70301371 eV energy without entropy = -417.70412370 energy(sigma->0) = -417.70338371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11177 total energy-change (2. order) :-0.4620707E-01 (-0.1073959E-03) number of electron 674.0000008 magnetization -0.0061389 augmentation part 200.1892374 magnetization 0.0104285 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.042268 electrons x Angstroem Tr[quadrupol] -14400.748522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction 3.019763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12618E-01 rms(broyden)= 0.12618E-01 rms(prec ) = 0.13820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4814 23.3864 9.7684 2.8265 2.3249 2.3249 1.9012 1.9012 1.4016 1.4016 1.3664 1.3664 0.8205 0.8205 0.7255 0.7255 0.6405 0.6405 0.6519 0.6231 0.6231 0.5324 0.4282 0.3961 0.1205 0.3702 0.3510 0.3112 0.3112 0.2952 0.2952 0.1659 0.1695 0.1722 0.1850 0.1898 0.1999 0.2735 0.2492 0.2492 0.2344 0.2344 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.67192090 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400001.02077060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56125948 PAW double counting = 61782.25790276 -60160.94441681 entropy T*S EENTRO = 0.00121584 eigenvalues EBANDS = -2573.08748019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74922078 eV energy without entropy = -417.75043662 energy(sigma->0) = -417.74962606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10783 total energy-change (2. order) :-0.2978068E-01 (-0.4593365E-04) number of electron 674.0000008 magnetization -0.0636128 augmentation part 200.1871370 magnetization -0.0433243 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.028302 electrons x Angstroem Tr[quadrupol] -14400.722325 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction 1.599787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95452E-02 rms(broyden)= 0.95442E-02 rms(prec ) = 0.12566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4822 23.4434 10.2783 2.8382 2.3680 2.3680 1.8827 1.8827 1.5353 1.5353 1.3819 1.3819 0.8223 0.8223 0.8081 0.8081 0.6322 0.6322 0.6520 0.6520 0.5791 0.5791 0.4625 0.4197 0.1215 0.3693 0.3693 0.3472 0.1659 0.1696 0.1721 0.1850 0.1898 0.1999 0.3099 0.2955 0.2955 0.2975 0.2731 0.2491 0.2491 0.2345 0.2345 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.25197366 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400001.79244236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.53362749 PAW double counting = 61781.41375607 -60160.10131574 entropy T*S EENTRO = 0.00110896 eigenvalues EBANDS = -2570.89685737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77900146 eV energy without entropy = -417.78011042 energy(sigma->0) = -417.77937112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10640 total energy-change (2. order) :-0.3099604E-01 (-0.2987990E-04) number of electron 674.0000008 magnetization -0.0583113 augmentation part 200.1886018 magnetization -0.0313676 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.014393 electrons x Angstroem Tr[quadrupol] -14400.725089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.727685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15257E-01 rms(broyden)= 0.15257E-01 rms(prec ) = 0.22463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4796 23.4071 10.7168 2.7653 2.4822 2.4822 1.8967 1.8967 1.5675 1.5675 1.4301 1.4301 1.0057 0.8224 0.8224 0.6405 0.6405 0.7280 0.6759 0.6759 0.5586 0.5586 0.5621 0.4207 0.4207 0.1230 0.3642 0.3642 0.1659 0.1696 0.1721 0.1850 0.1900 0.2005 0.3215 0.3116 0.2959 0.2959 0.2886 0.2722 0.2344 0.2344 0.2484 0.2484 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.37988838 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400002.36354353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50083811 PAW double counting = 61781.26520957 -60159.96955545 entropy T*S EENTRO = 0.00114702 eigenvalues EBANDS = -2569.43512944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80999750 eV energy without entropy = -417.81114452 energy(sigma->0) = -417.81037984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10442 total energy-change (2. order) :-0.2486842E-01 (-0.2223168E-04) number of electron 674.0000008 magnetization 0.0352049 augmentation part 200.1893198 magnetization 0.0608033 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.005515 electrons x Angstroem Tr[quadrupol] -14400.747991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.262355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13754E-01 rms(broyden)= 0.13754E-01 rms(prec ) = 0.20453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 20.9492 7.5185 2.0556 2.0556 2.3263 2.3263 2.2417 1.2475 1.2475 1.0803 1.0803 0.7724 0.7724 0.7631 0.7631 0.6065 0.6065 0.6434 0.6434 0.6256 0.4755 0.1104 0.3795 0.3795 0.3503 0.1658 0.1737 0.1694 0.1888 0.2006 0.2118 0.3163 0.3066 0.2938 0.2831 0.2703 0.2342 0.2507 0.2432 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.91456366 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400003.06756296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47576327 PAW double counting = 61781.30480083 -60160.01765650 entropy T*S EENTRO = 0.00119036 eigenvalues EBANDS = -2568.25711242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83486592 eV energy without entropy = -417.83605628 energy(sigma->0) = -417.83526271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10933 total energy-change (2. order) : 0.5605730E-02 (-0.1950850E-04) number of electron 674.0000008 magnetization 0.0471425 augmentation part 200.1897057 magnetization 0.0555383 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.006649 electrons x Angstroem Tr[quadrupol] -14400.855771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.316338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95841E-02 rms(broyden)= 0.95824E-02 rms(prec ) = 0.11288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4182 20.8800 9.3910 2.0122 2.0122 2.4494 2.4494 2.3163 1.5207 1.1692 1.1692 0.9413 0.8322 0.8322 0.7008 0.7008 0.5884 0.5884 0.6346 0.6346 0.6284 0.5690 0.0786 0.4123 0.3893 0.3580 0.3580 0.1658 0.1705 0.1697 0.1866 0.1983 0.2111 0.3102 0.3102 0.2930 0.2774 0.2700 0.2347 0.2455 0.2455 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.96854658 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400005.22607094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48441573 PAW double counting = 61782.32744545 -60161.04863397 entropy T*S EENTRO = 0.00120208 eigenvalues EBANDS = -2566.14731296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82926019 eV energy without entropy = -417.83046227 energy(sigma->0) = -417.82966089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10460 total energy-change (2. order) :-0.1992583E-01 (-0.1844870E-04) number of electron 674.0000008 magnetization -0.0184655 augmentation part 200.1885730 magnetization -0.0192118 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.001134 electrons x Angstroem Tr[quadrupol] -14400.873090 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.057343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82163E-02 rms(broyden)= 0.82160E-02 rms(prec ) = 0.10053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4140 21.0106 9.6405 2.5345 2.5345 1.9771 1.9771 2.2556 1.6278 1.2219 1.2219 1.0123 0.7068 0.7068 0.8726 0.8726 0.7247 0.5459 0.5459 0.6199 0.6199 0.6066 0.4817 0.0757 0.3899 0.3727 0.3727 0.3197 0.3197 0.3087 0.2956 0.1658 0.1863 0.1696 0.1707 0.1979 0.2177 0.2662 0.2727 0.2346 0.2466 0.2445 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.59486686 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400006.14758549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46634436 PAW double counting = 61781.78963484 -60160.51049988 entropy T*S EENTRO = 0.00123695 eigenvalues EBANDS = -2564.85433150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84918602 eV energy without entropy = -417.85042297 energy(sigma->0) = -417.84959834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9155 total energy-change (2. order) :-0.3750450E-02 (-0.6833973E-05) number of electron 674.0000008 magnetization -0.0422352 augmentation part 200.1894543 magnetization -0.0336689 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.008245 electrons x Angstroem Tr[quadrupol] -14400.937142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.490643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66580E-02 rms(broyden)= 0.66578E-02 rms(prec ) = 0.83800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 21.0143 9.9875 2.6133 2.6133 1.9933 1.9933 2.2373 1.8834 1.2666 1.2666 1.1616 0.8872 0.8872 0.7400 0.7400 0.6896 0.6685 0.6685 0.5562 0.5562 0.6058 0.5388 0.0658 0.4239 0.3846 0.3775 0.3477 0.1658 0.1696 0.1696 0.1862 0.1967 0.2063 0.3189 0.3102 0.2983 0.2831 0.2708 0.2623 0.2350 0.2417 0.2443 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16156461 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400007.45336817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46230055 PAW double counting = 61781.11187142 -60159.83787490 entropy T*S EENTRO = 0.00121164 eigenvalues EBANDS = -2563.10978946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85293647 eV energy without entropy = -417.85414811 energy(sigma->0) = -417.85334035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8690 total energy-change (2. order) :-0.2886581E-02 (-0.6975122E-05) number of electron 674.0000008 magnetization -0.0078600 augmentation part 200.1900487 magnetization 0.0032885 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.014914 electrons x Angstroem Tr[quadrupol] -14400.977940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -1.110032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35841E-02 rms(broyden)= 0.35836E-02 rms(prec ) = 0.40109E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4255 21.1625 10.6517 2.7294 2.7294 1.8790 1.8790 2.2298 1.8922 1.4796 1.1990 1.1990 0.9962 0.9962 0.7384 0.7384 0.7276 0.7276 0.5622 0.5622 0.6282 0.6282 0.5626 0.5033 0.0666 0.3899 0.3842 0.3564 0.3446 0.1658 0.1697 0.1697 0.1863 0.1968 0.2060 0.3113 0.3057 0.2952 0.2810 0.2702 0.2574 0.2349 0.2401 0.2447 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.54217102 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400008.61781029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45918482 PAW double counting = 61780.45371462 -60159.18204602 entropy T*S EENTRO = 0.00124951 eigenvalues EBANDS = -2561.32343456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85582305 eV energy without entropy = -417.85707256 energy(sigma->0) = -417.85623955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7991 total energy-change (2. order) :-0.1419770E-02 (-0.3821476E-05) number of electron 674.0000008 magnetization 0.0052599 augmentation part 200.1895267 magnetization 0.0095822 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.017164 electrons x Angstroem Tr[quadrupol] -14400.982529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -1.482335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16738E-02 rms(broyden)= 0.16733E-02 rms(prec ) = 0.18229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2530 12.8808 10.6166 2.5358 2.5358 1.5835 1.5835 1.7469 1.7072 1.7072 1.2157 0.9421 0.7819 0.7447 0.7447 0.6370 0.6370 0.6707 0.6707 0.5308 0.5308 0.0546 0.4098 0.3823 0.3484 0.3484 0.1696 0.1696 0.1658 0.1858 0.2021 0.3104 0.3068 0.2993 0.2343 0.2365 0.2424 0.2465 0.2559 0.2783 0.2700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.16986638 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400009.17015346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.45947438 PAW double counting = 61780.52909850 -60159.25498350 entropy T*S EENTRO = 0.00123556 eigenvalues EBANDS = -2560.40292852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85724282 eV energy without entropy = -417.85847838 energy(sigma->0) = -417.85765467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7735 total energy-change (2. order) :-0.8717494E-03 (-0.3249397E-05) number of electron 674.0000008 magnetization -0.0024758 augmentation part 200.1885414 magnetization -0.0017187 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.021272 electrons x Angstroem Tr[quadrupol] -14401.033091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -1.138961 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26542E-02 rms(broyden)= 0.26538E-02 rms(prec ) = 0.38559E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2628 13.3101 10.5651 3.0075 2.3639 1.5880 1.5880 1.9463 1.9463 1.4262 1.2012 0.9855 0.8317 0.8317 0.8330 0.6130 0.6130 0.6898 0.6898 0.5729 0.5458 0.5458 0.0561 0.4052 0.3822 0.3484 0.3484 0.1658 0.1697 0.1697 0.1857 0.2016 0.3116 0.3009 0.2871 0.2706 0.2645 0.2531 0.2466 0.2412 0.2340 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.51323596 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400009.82836871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46074663 PAW double counting = 61780.57034861 -60159.29241012 entropy T*S EENTRO = 0.00121833 eigenvalues EBANDS = -2560.09403312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85811457 eV energy without entropy = -417.85933290 energy(sigma->0) = -417.85852068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7023 total energy-change (2. order) :-0.6297238E-03 (-0.1680484E-05) number of electron 674.0000008 magnetization -0.0006764 augmentation part 200.1886405 magnetization 0.0011291 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.023693 electrons x Angstroem Tr[quadrupol] -14401.087978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -0.985818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98488E-03 rms(broyden)= 0.98431E-03 rms(prec ) = 0.11918E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2688 13.2436 11.0456 3.2738 2.2577 1.5828 1.5828 2.0617 1.8186 1.8186 1.2520 1.0879 0.8047 0.8047 0.8405 0.6283 0.6283 0.6630 0.6630 0.6537 0.5769 0.5769 0.0539 0.4102 0.3822 0.1698 0.1698 0.1658 0.1858 0.1982 0.3494 0.3494 0.3479 0.3112 0.2996 0.2871 0.2341 0.2364 0.2407 0.2472 0.2522 0.2706 0.2639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.66637498 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400010.62929346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46109585 PAW double counting = 61780.42518185 -60159.14692984 entropy T*S EENTRO = 0.00123535 eigenvalues EBANDS = -2559.44755687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85874429 eV energy without entropy = -417.85997964 energy(sigma->0) = -417.85915608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6066 total energy-change (2. order) :-0.3428140E-03 (-0.7932235E-06) number of electron 674.0000008 magnetization -0.0060831 augmentation part 200.1886974 magnetization -0.0050826 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.024182 electrons x Angstroem Tr[quadrupol] -14401.107934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction -0.933983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86080E-03 rms(broyden)= 0.86022E-03 rms(prec ) = 0.11150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2670 13.2264 11.1960 3.3184 2.2575 2.2575 1.6033 1.6033 1.8828 1.8828 1.2938 1.0743 0.8583 0.8583 0.8063 0.8063 0.6577 0.6577 0.6593 0.6593 0.5693 0.5693 0.0495 0.4594 0.4050 0.3820 0.3493 0.3493 0.1658 0.1698 0.1698 0.1839 0.1948 0.3111 0.3021 0.2936 0.2737 0.2691 0.2291 0.2358 0.2383 0.2537 0.2520 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.71820918 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400010.93480251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46120593 PAW double counting = 61780.32902854 -60159.04982404 entropy T*S EENTRO = 0.00124888 eigenvalues EBANDS = -2559.19530093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85908711 eV energy without entropy = -417.86033599 energy(sigma->0) = -417.85950340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5294 total energy-change (2. order) :-0.1600868E-03 (-0.3346448E-06) number of electron 674.0000008 magnetization -0.0044940 augmentation part 200.1888522 magnetization -0.0027914 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.024614 electrons x Angstroem Tr[quadrupol] -14401.121187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction -0.950699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71812E-03 rms(broyden)= 0.71755E-03 rms(prec ) = 0.99914E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2782 13.4419 11.1728 3.9463 2.3583 2.3583 1.5880 1.5880 1.8050 1.8050 1.2706 1.0883 1.0883 0.9092 0.8089 0.8089 0.7188 0.7188 0.6339 0.6339 0.6114 0.5787 0.5033 0.5033 0.0514 0.3828 0.3810 0.3482 0.3482 0.1658 0.1698 0.1698 0.1842 0.1949 0.3110 0.3036 0.2933 0.2737 0.2690 0.2303 0.2352 0.2389 0.2464 0.2533 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.70149267 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400011.15778559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46100468 PAW double counting = 61780.30147405 -60159.02261685 entropy T*S EENTRO = 0.00124208 eigenvalues EBANDS = -2558.95520608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85924719 eV energy without entropy = -417.86048927 energy(sigma->0) = -417.85966122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4210 total energy-change (2. order) :-0.8747823E-04 (-0.1959171E-06) number of electron 674.0000008 magnetization -0.0058231 augmentation part 200.1888398 magnetization -0.0045526 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.025347 electrons x Angstroem Tr[quadrupol] -14401.133876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -0.978985 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31918E-03 rms(broyden)= 0.31788E-03 rms(prec ) = 0.36162E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3050 12.3666 11.3750 4.2804 2.3082 2.3082 2.1026 1.5616 0.8806 0.8806 1.1912 1.0602 1.0602 0.8744 0.6406 0.6406 0.7311 0.6784 0.6784 0.6021 0.0430 0.5395 0.4882 0.4431 0.3853 0.3641 0.1657 0.1686 0.1827 0.1949 0.3406 0.3118 0.2997 0.2942 0.2277 0.2765 0.2696 0.2549 0.2410 0.2410 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.67320629 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400011.40963289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46126001 PAW double counting = 61780.35094668 -60159.07223821 entropy T*S EENTRO = 0.00124008 eigenvalues EBANDS = -2558.67526447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85933467 eV energy without entropy = -417.86057475 energy(sigma->0) = -417.85974803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3859 total energy-change (2. order) :-0.6575137E-04 (-0.1179098E-06) number of electron 674.0000008 magnetization 0.0004551 augmentation part 200.1888522 magnetization 0.0019521 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.026142 electrons x Angstroem Tr[quadrupol] -14401.140825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.087708 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42467E-03 rms(broyden)= 0.42371E-03 rms(prec ) = 0.53695E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3051 11.9707 11.9707 4.4167 2.3516 2.3516 2.1320 1.6009 1.2882 0.9088 0.9088 1.0822 1.0822 0.8746 0.6385 0.6385 0.6949 0.6949 0.7156 0.7156 0.0472 0.5940 0.5527 0.4704 0.4051 0.3826 0.1657 0.1686 0.1808 0.1914 0.3513 0.2170 0.3228 0.3083 0.2940 0.2940 0.2391 0.2424 0.2453 0.2549 0.2747 0.2697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.56448220 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400011.61650969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46141934 PAW double counting = 61780.36631779 -60159.08798996 entropy T*S EENTRO = 0.00123760 eigenvalues EBANDS = -2558.35950555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85940042 eV energy without entropy = -417.86063802 energy(sigma->0) = -417.85981296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3967 total energy-change (2. order) :-0.3212519E-04 (-0.1178212E-06) number of electron 674.0000008 magnetization 0.0014709 augmentation part 200.1887419 magnetization 0.0016056 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.026487 electrons x Angstroem Tr[quadrupol] -14401.142747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -1.181084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44127E-03 rms(broyden)= 0.44037E-03 rms(prec ) = 0.61093E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3008 12.0304 12.0304 4.5317 2.3990 2.3990 2.1308 1.5986 1.5986 0.8994 0.8994 1.0769 1.0769 0.8960 0.6396 0.6396 0.7872 0.7872 0.6814 0.6814 0.0459 0.5939 0.5503 0.4627 0.4627 0.3935 0.3742 0.3493 0.1658 0.1684 0.1800 0.1875 0.3202 0.3072 0.2167 0.2920 0.2796 0.2694 0.2358 0.2400 0.2549 0.2549 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.47110524 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400011.75960456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46187102 PAW double counting = 61780.41534951 -60159.13659923 entropy T*S EENTRO = 0.00123689 eigenvalues EBANDS = -2558.12393927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85943255 eV energy without entropy = -417.86066944 energy(sigma->0) = -417.85984485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3514 total energy-change (2. order) :-0.4529455E-04 (-0.8061058E-07) number of electron 674.0000008 magnetization 0.0004735 augmentation part 200.1886944 magnetization 0.0003512 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.027047 electrons x Angstroem Tr[quadrupol] -14401.142335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -1.367441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52331E-03 rms(broyden)= 0.52254E-03 rms(prec ) = 0.75772E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3064 12.3079 12.1846 4.6585 2.4177 2.4177 2.1367 1.8056 1.6046 0.9133 0.9133 1.0693 1.0693 0.9547 0.9120 0.6375 0.6375 0.7717 0.7143 0.7143 0.0496 0.5952 0.5757 0.5710 0.4713 0.3964 0.3776 0.1657 0.1685 0.1786 0.1870 0.3593 0.3445 0.2099 0.3194 0.3067 0.2920 0.2799 0.2302 0.2694 0.2556 0.2436 0.2436 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.28474743 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400011.91686032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46211944 PAW double counting = 61780.41790424 -60159.13918046 entropy T*S EENTRO = 0.00123791 eigenvalues EBANDS = -2557.78059392 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85947784 eV energy without entropy = -417.86071575 energy(sigma->0) = -417.85989048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2953 total energy-change (2. order) :-0.2963893E-04 (-0.3649217E-07) number of electron 674.0000008 magnetization 0.0005975 augmentation part 200.1887139 magnetization 0.0006611 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.027256 electrons x Angstroem Tr[quadrupol] -14401.142574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -1.459359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32836E-03 rms(broyden)= 0.32713E-03 rms(prec ) = 0.48349E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3110 12.9073 11.9702 4.7878 2.4798 2.4798 2.1515 2.0276 1.6480 1.2798 0.9207 0.9207 1.0215 1.0215 0.8876 0.6372 0.6372 0.7727 0.7098 0.7098 0.0510 0.6407 0.6189 0.5787 0.4800 0.3970 0.3817 0.3742 0.1658 0.1685 0.1777 0.1868 0.1839 0.3485 0.2168 0.3194 0.2399 0.2430 0.2442 0.2541 0.3064 0.2930 0.2930 0.2702 0.2797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.19282870 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400011.99210189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46215408 PAW double counting = 61780.39434977 -60159.11565771 entropy T*S EENTRO = 0.00123639 eigenvalues EBANDS = -2557.61346466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85950748 eV energy without entropy = -417.86074387 energy(sigma->0) = -417.85991961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2831 total energy-change (2. order) :-0.1556985E-04 (-0.2875439E-07) number of electron 674.0000008 magnetization 0.0006804 augmentation part 200.1887244 magnetization 0.0006602 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.027492 electrons x Angstroem Tr[quadrupol] -14401.138053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -1.636011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22259E-03 rms(broyden)= 0.22079E-03 rms(prec ) = 0.33332E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1214 10.4340 4.7608 4.2037 2.5740 2.5740 2.0597 1.7185 1.6473 1.3495 1.0500 1.0500 0.8450 0.8450 0.8094 0.7298 0.7298 0.6453 0.5897 0.0356 0.5272 0.4974 0.3990 0.3990 0.1658 0.1687 0.1730 0.1899 0.3656 0.3483 0.3440 0.2132 0.3158 0.2967 0.2878 0.2311 0.2747 0.2679 0.2540 0.2456 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.01617641 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400012.06019208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46219068 PAW double counting = 61780.38194940 -60159.10334998 entropy T*S EENTRO = 0.00123847 eigenvalues EBANDS = -2557.36868380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85952305 eV energy without entropy = -417.86076152 energy(sigma->0) = -417.85993587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2676 total energy-change (2. order) :-0.1578061E-04 (-0.2018497E-07) number of electron 674.0000008 magnetization 0.0001269 augmentation part 200.1887504 magnetization 0.0000555 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.027577 electrons x Angstroem Tr[quadrupol] -14401.135984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -1.723370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10167E-03 rms(broyden)= 0.97663E-04 rms(prec ) = 0.13756E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1230 10.4698 4.9408 4.1923 3.0690 2.4072 2.1481 1.7409 1.6021 1.4486 1.0850 1.0850 0.8584 0.8584 0.8095 0.7352 0.7352 0.6508 0.5991 0.0327 0.5294 0.4884 0.4306 0.3971 0.3971 0.1657 0.1687 0.1726 0.1896 0.3599 0.3485 0.3312 0.2072 0.3117 0.2975 0.2289 0.2797 0.2409 0.2450 0.2534 0.2622 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.92881713 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400012.09284417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46215087 PAW double counting = 61780.37799554 -60159.09955414 entropy T*S EENTRO = 0.00123904 eigenvalues EBANDS = -2557.24849093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85953883 eV energy without entropy = -417.86077787 energy(sigma->0) = -417.85995184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2428 total energy-change (2. order) :-0.9325915E-05 (-0.1237491E-07) number of electron 674.0000008 magnetization 0.0001269 augmentation part 200.1887504 magnetization 0.0000555 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.027260 electrons x Angstroem Tr[quadrupol] -14401.178601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -0.890210 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.76197845 Ewald energy TEWEN = 350121.86051453 -Hartree energ DENC = -400012.10272296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46209736 PAW double counting = 61780.37245145 -60159.09407127 entropy T*S EENTRO = 0.00124034 eigenvalues EBANDS = -2558.07166937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85954816 eV energy without entropy = -417.86078850 energy(sigma->0) = -417.85996161 -------------------------------------------------------------------------------------------------------- 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 -73.8915 2 -73.8870 3 -73.8947 4 -73.8810 5 -73.8957 6 -73.8696 7 -73.8881 8 -73.8948 9 -73.8671 10 -73.8851 11 -73.8826 12 -73.8839 13 -73.8711 14 -73.8773 15 -73.8878 16 -73.8781 17 -74.3995 18 -74.3979 19 -74.4060 20 -74.3922 21 -74.3949 22 -74.3961 23 -74.3969 24 -74.3772 25 -74.4040 26 -74.4094 27 -74.3908 28 -74.3771 29 -74.4140 30 -74.4020 31 -74.3717 32 -74.4085 33 -74.3956 34 -74.3712 35 -74.4125 36 -74.3880 37 -74.3773 38 -74.3876 39 -74.3875 40 -74.3813 41 -74.3931 42 -74.4030 43 -74.4038 44 -74.3887 45 -74.3890 46 -74.3934 47 -74.3920 48 -74.3792 49 -73.9845 50 -73.8482 51 -74.1025 52 -73.8604 53 -73.8781 54 -73.8923 55 -73.8740 56 -73.9005 57 -73.8542 58 -73.8684 59 -73.8844 60 -73.8935 61 -73.9029 62 -73.8814 63 -73.9101 64 -73.8980 65 -40.9430 66 -40.7793 67 -39.9981 68 -40.4819 69 -77.5116 70 -77.0113 71 -76.3785 72 -76.3591 73 -94.6367 E-fermi : -0.2272 XC(G=0): -5.1679 alpha+bet : -5.3851 Fermi energy: -0.2271524518 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.1959 1.00000 2 -22.0502 1.00000 3 -21.4046 1.00000 4 -20.7721 1.00000 5 -10.3349 1.00000 6 -9.8262 1.00000 7 -9.6680 1.00000 8 -9.3110 1.00000 9 -8.4740 1.00000 10 -7.9946 1.00000 11 -7.9904 1.00000 12 -7.9862 1.00000 13 -7.9846 1.00000 14 -7.9798 1.00000 15 -7.9775 1.00000 16 -7.3749 1.00000 17 -7.3089 1.00000 18 -7.2250 1.00000 19 -7.0589 1.00000 20 -7.0545 1.00000 21 -7.0527 1.00000 22 -6.9265 1.00000 23 -6.9137 1.00000 24 -6.9116 1.00000 25 -6.9103 1.00000 26 -6.9035 1.00000 27 -6.9000 1.00000 28 -6.8977 1.00000 29 -6.8952 1.00000 30 -6.8947 1.00000 31 -6.5604 1.00000 32 -6.4528 1.00000 33 -6.4487 1.00000 34 -6.4450 1.00000 35 -6.4354 1.00000 36 -6.3765 1.00000 37 -6.1671 1.00000 38 -6.1567 1.00000 39 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0.00000 446 7.3708 0.00000 447 7.4083 0.00000 448 7.4491 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.1958 1.00000 2 -22.0500 1.00000 3 -21.4045 1.00000 4 -20.7720 1.00000 5 -10.3348 1.00000 6 -9.6684 1.00000 7 -9.5822 1.00000 8 -9.3109 1.00000 9 -8.9023 1.00000 10 -8.2931 1.00000 11 -8.2905 1.00000 12 -8.2340 1.00000 13 -7.5999 1.00000 14 -7.4038 1.00000 15 -7.4008 1.00000 16 -7.2773 1.00000 17 -7.2452 1.00000 18 -7.1032 1.00000 19 -7.0772 1.00000 20 -7.0686 1.00000 21 -7.0630 1.00000 22 -7.0504 1.00000 23 -6.8875 1.00000 24 -6.8840 1.00000 25 -6.8292 1.00000 26 -6.7281 1.00000 27 -6.7254 1.00000 28 -6.6963 1.00000 29 -6.6622 1.00000 30 -6.6594 1.00000 31 -6.5965 1.00000 32 -6.5621 1.00000 33 -6.5374 1.00000 34 -6.5171 1.00000 35 -6.4455 1.00000 36 -6.4426 1.00000 37 -6.4373 1.00000 38 -6.4347 1.00000 39 -6.3796 1.00000 40 -6.3346 1.00000 41 -6.3259 1.00000 42 -6.3206 1.00000 43 -6.2986 1.00000 44 -6.2947 1.00000 45 -6.1943 1.00000 46 -6.1889 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.64033 E6 (eV) : -19.8934 E8 (eV) : -17.7469 % E8 : 47.15 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65221 1353.65221 1353.65221 Ewald 385812.08747385037.96124************ -270.93287 185.69588 155.92515 Hartree395987.57153395367.33361************ -134.49899 140.55024 174.17887 E(xc) -2990.44041 -2990.98954 -3010.30096 -0.54026 0.16268 -0.17693 Local ************************799880.49570 380.19174 -321.59964 -335.19768 n-local 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-.867E+02 0.279E+03 -.487E+01 0.645E+01 0.145E+01 -.271E-04 0.249E-04 -.524E-03 -.487E+02 -.745E+02 -.269E+03 0.526E+02 0.811E+02 0.266E+03 -.384E+01 -.644E+01 0.276E+01 -.236E-04 -.246E-04 -.512E-03 -.436E+02 0.648E+01 -.311E+03 0.513E+02 -.698E+01 0.312E+03 -.768E+01 0.459E+00 -.100E+01 -.146E-03 -.727E-05 -.567E-03 0.391E+02 -.869E+02 -.316E+03 -.414E+02 0.948E+02 0.316E+03 0.227E+01 -.786E+01 -.485E+00 -.129E-04 -.133E-03 -.560E-03 0.116E+01 0.332E+02 -.173E+04 -.375E+02 -.333E+02 0.175E+04 0.362E+02 0.284E-01 -.181E+02 -.193E-03 -.170E-04 -.344E-02 0.147E+03 0.479E+02 -.187E+04 -.173E+03 -.829E+02 0.187E+04 0.257E+02 0.349E+02 -.216E+01 -.342E-03 -.123E-03 -.381E-02 -.313E+03 0.336E+02 -.145E+04 0.362E+03 -.350E+02 0.144E+04 -.492E+02 0.152E+01 0.805E+01 -.145E-04 -.669E-04 -.324E-02 0.149E+03 -.245E+03 -.145E+04 -.174E+03 0.286E+03 0.146E+04 0.255E+02 -.418E+02 -.641E+01 -.105E-03 -.279E-04 -.326E-02 0.911E+02 0.199E+03 -.150E+04 -.950E+02 -.207E+03 0.150E+04 0.346E+01 0.752E+01 -.173E+01 -.676E-04 -.544E-04 -.321E-02 ----------------------------------------------------------------------------------------------- -.277E+02 0.482E+01 0.171E+02 0.114E-12 0.256E-12 -.136E-10 0.277E+02 -.482E+01 -.178E+02 -.874E-03 -.410E-03 0.789E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05620 6.38913 29.04988 -0.000561 0.000897 -0.056949 9.67139 8.78782 29.04734 0.001163 -0.002957 -0.052053 8.28660 6.38958 29.04871 0.000419 0.000040 -0.064890 6.89948 8.79015 29.04377 -0.000159 -0.000401 -0.067336 12.44331 3.98762 0.00496 -0.001812 -0.001710 -0.051397 11.05739 1.58881 29.04933 -0.006333 -0.002370 -0.065764 9.67216 3.98722 29.04673 -0.000572 -0.002685 -0.067241 2.74286 1.58912 0.00682 -0.002497 -0.001228 -0.052529 15.21328 8.79038 29.04376 0.000701 0.006501 -0.062268 13.82724 6.38841 29.05147 -0.000627 0.005010 -0.054740 12.44256 8.78841 29.04637 0.000496 0.000115 -0.063472 5.51279 6.38931 29.04754 0.003025 0.001938 -0.059685 8.28623 1.58614 29.04820 0.006418 -0.001477 -0.066682 6.89933 3.98667 29.04729 0.004255 -0.000361 -0.053468 5.51278 1.58646 0.00334 0.004357 -0.003096 -0.055009 4.12622 3.98682 0.00487 0.001290 -0.000345 -0.063757 12.44329 7.18587 2.28498 -0.001144 -0.005673 0.057011 11.05978 4.78712 2.28608 0.004730 0.005614 0.048099 9.67304 7.18678 2.28746 0.000979 0.001002 0.060165 13.83286 4.78525 2.29862 0.017651 -0.011100 0.091070 11.05710 9.58677 2.28607 -0.007192 0.000033 0.055555 4.13057 2.39043 2.30432 -0.008837 0.017569 0.076943 8.28906 9.58941 2.28364 0.007191 0.002112 0.050954 12.45414 2.39159 2.29847 0.024705 0.014157 0.071982 8.28708 4.78583 2.27797 0.006477 0.010486 0.041947 6.90112 7.18909 2.27755 0.007298 0.002974 0.047399 5.51375 4.78618 2.28534 -0.020212 -0.006326 0.075252 15.21461 7.18549 2.27936 0.002423 -0.018969 0.060799 9.67498 2.38710 2.28468 0.007903 -0.007303 0.049128 13.82921 9.58951 2.28365 0.008181 0.007286 0.046051 6.89618 2.38789 2.28529 -0.017109 0.006945 0.054791 16.60348 9.59298 2.27880 0.000862 0.006148 0.045625 5.50527 3.18874 4.55971 -0.015954 -0.003950 -0.023652 4.13047 5.58372 4.55589 0.000577 0.006912 -0.010345 2.75920 3.19285 4.59147 0.008536 0.010440 0.009218 12.44266 5.58359 4.54945 0.000964 0.003032 0.005747 6.90233 0.78624 4.54362 0.003923 0.007574 -0.001496 11.06143 7.98460 4.54448 0.003964 0.008235 -0.001773 4.12808 0.78041 4.55170 0.000551 0.007280 0.004770 13.83396 7.98971 4.53491 0.001932 0.003626 0.003483 9.67490 5.57949 4.54364 0.003445 0.005329 -0.010310 8.29142 3.17735 4.52867 -0.003272 0.010639 0.007140 6.90694 5.59217 4.52612 -0.003632 -0.000520 0.008154 11.06681 3.18010 4.54312 -0.005692 0.008253 0.004932 8.28608 7.98940 4.53855 0.001207 0.004620 -0.001520 1.36094 0.79015 4.54471 -0.004504 0.002698 -0.001506 5.51372 7.99691 4.52431 -0.002942 -0.001341 0.004821 9.67640 0.78662 4.54609 -0.000916 0.004439 -0.001908 6.90753 3.98109 6.78017 0.014948 0.000060 -0.062352 5.51648 1.56246 6.84408 0.000626 0.019529 -0.007604 4.10741 3.98930 6.91074 0.016801 -0.007231 -0.006394 8.29009 1.57546 6.85196 -0.004960 0.024466 -0.005263 5.52624 6.41157 6.80878 0.000662 -0.009434 0.010884 15.21753 8.78806 6.84357 -0.001900 0.008353 -0.015686 13.81649 6.40362 6.83457 -0.000077 0.001835 -0.001490 12.44508 8.78239 6.84611 0.000937 0.008244 -0.012490 2.73719 1.56513 6.85883 -0.003377 0.005212 -0.007936 12.42357 3.98403 6.85706 -0.000708 0.004285 -0.012917 11.05881 1.57957 6.85139 -0.011646 0.007444 -0.013463 9.68131 3.98010 6.84105 -0.036789 0.014040 0.009964 9.67420 8.77828 6.84919 -0.004055 0.004120 -0.016725 8.29878 6.39019 6.84224 -0.025986 -0.024571 0.020757 6.90445 8.78477 6.84066 -0.004485 -0.000592 -0.016077 11.05635 6.38377 6.85076 -0.005993 0.008526 -0.016703 7.62450 3.48069 9.31597 0.026986 -0.113590 -0.098680 7.52079 5.02065 9.15084 0.040795 0.096303 -0.047019 5.27870 4.31357 9.33797 0.049102 -0.039718 -0.003877 4.04974 5.28815 9.26880 -0.034690 -0.025826 0.005919 7.02981 4.23868 9.49611 -0.099762 -0.029968 -0.039293 4.29439 4.34098 9.21168 -0.124867 -0.114812 -0.100653 8.68353 4.33733 11.74793 0.323873 0.167103 0.187976 6.54852 5.59336 12.15404 0.288859 -0.182004 -0.061782 7.25685 4.33374 11.98303 -0.435952 0.078129 0.339616 ----------------------------------------------------------------------------------- total drift: -0.000005 0.000234 0.005156 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4998780912 eV energy without entropy= -455.5011184322 energy(sigma->0) = -455.50029154 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.215 7.202 7.793 2 0.375 0.215 7.203 7.793 3 0.376 0.215 7.202 7.793 4 0.375 0.214 7.204 7.793 5 0.376 0.215 7.202 7.793 6 0.376 0.214 7.205 7.794 7 0.375 0.215 7.203 7.793 8 0.376 0.215 7.202 7.793 9 0.375 0.214 7.205 7.794 10 0.375 0.215 7.203 7.793 11 0.375 0.214 7.203 7.793 12 0.375 0.214 7.203 7.793 13 0.375 0.214 7.204 7.794 14 0.375 0.214 7.203 7.793 15 0.375 0.215 7.203 7.793 16 0.376 0.215 7.202 7.793 17 0.366 0.274 7.197 7.837 18 0.366 0.274 7.198 7.838 19 0.366 0.274 7.197 7.837 20 0.365 0.273 7.198 7.836 21 0.365 0.273 7.198 7.837 22 0.366 0.274 7.198 7.837 23 0.366 0.274 7.198 7.837 24 0.365 0.273 7.200 7.838 25 0.366 0.274 7.198 7.838 26 0.366 0.275 7.197 7.838 27 0.365 0.274 7.198 7.837 28 0.365 0.273 7.200 7.838 29 0.366 0.274 7.196 7.836 30 0.365 0.273 7.196 7.835 31 0.365 0.273 7.201 7.839 32 0.366 0.274 7.196 7.835 33 0.366 0.274 7.195 7.835 34 0.365 0.272 7.198 7.835 35 0.366 0.274 7.191 7.830 36 0.365 0.272 7.198 7.835 37 0.365 0.272 7.199 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.837 41 0.365 0.272 7.198 7.835 42 0.366 0.274 7.197 7.837 43 0.367 0.275 7.198 7.839 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.365 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.372 0.224 7.214 7.810 50 0.374 0.212 7.210 7.796 51 0.353 0.229 7.179 7.760 52 0.376 0.215 7.206 7.796 53 0.377 0.216 7.214 7.807 54 0.376 0.216 7.201 7.792 55 0.377 0.216 7.210 7.803 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.207 7.793 58 0.375 0.213 7.206 7.794 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.204 7.798 61 0.376 0.216 7.200 7.792 62 0.378 0.218 7.206 7.802 63 0.376 0.217 7.199 7.792 64 0.376 0.216 7.200 7.792 65 1.157 0.628 0.352 2.137 66 1.149 0.630 0.347 2.126 67 1.147 0.684 0.342 2.172 68 1.167 0.624 0.348 2.139 69 0.147 0.642 0.000 0.789 70 0.147 0.638 0.000 0.786 71 0.155 0.624 0.000 0.779 72 0.155 0.622 0.000 0.778 73 0.522 0.694 0.112 1.328 -------------------------------------------------- tot 29.44 21.43 462.34 513.20 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): 6038.614 User time (sec): 4857.473 System time (sec): 1181.141 Elapsed time (sec): 6051.927 Maximum memory used (kb): 211368. Average memory used (kb): N/A Minor page faults: 580622 Major page faults: 6 Voluntary context switches: 3378