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 08:56:26 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 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 18 2.78 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 2.78 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 6 2.77 4 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 2.79 13 0.665 0.165 1.000- 9 2.77 6 2.77 11 2.77 14 2.77 7 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 29 2.77 44 2.77 19 2.77 24 2.77 25 2.77 20 2.77 5 2.78 1 2.79 7 2.80 19 0.498 0.749 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 41 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 30 2.77 31 2.77 17 2.77 39 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 2.79 16 2.80 8 2.80 15 2.80 23 0.248 0.999 0.079- 45 2.77 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 27 2.77 41 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 2.79 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 18 2.77 48 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 31 2.77 48 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 2.76 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 2.78 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 2.79 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 44 2.77 18 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- 45 2.76 22 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 2.77 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 2.76 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 0.98 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 0.442 0.327- 65 0.98 66 0.98 70 0.161 0.452 0.317- 68 0.98 67 0.99 71 0.557 0.452 0.404- 72 0.300 0.582 0.418- 73 0.429 0.452 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) 0.664516820 0.665426650 0.999925800 0.414697230 0.915252340 0.999837490 0.414684660 0.665473600 0.999887230 0.164560910 0.915493560 0.999717680 0.914687900 0.415310990 0.000182690 0.914602590 0.165475580 0.999908890 0.664759640 0.415270200 0.999819490 0.164643180 0.165507400 0.000247120 0.914427090 0.915512730 0.999716070 0.914494060 0.665348990 0.999980290 0.664618290 0.915312310 0.999806300 0.164509480 0.665444510 0.999846090 0.664786070 0.165196820 0.999870080 0.414685740 0.415211420 0.999835850 0.414614360 0.165230880 0.000127800 0.164555260 0.415226570 0.000182390 0.748135410 0.748411260 0.078636910 0.748263340 0.498574090 0.078676570 0.498221870 0.748502160 0.078721520 0.998468480 0.498390680 0.079099120 0.498083790 0.998461540 0.078674850 0.248091730 0.248949830 0.079298360 0.248271060 0.998735560 0.078592100 0.998768390 0.249073810 0.079098120 0.498242600 0.498435900 0.078398770 0.248081150 0.748740640 0.078382990 0.248090080 0.498484590 0.078644870 0.998111770 0.748381070 0.078442170 0.748333890 0.248620870 0.078628340 0.747970000 0.998741590 0.078593340 0.497673190 0.248693610 0.078647800 0.998023190 0.999104620 0.078426610 0.330509110 0.332109700 0.156954440 0.081782280 0.581540510 0.156820090 0.082599940 0.332527570 0.158040950 0.831518630 0.581528350 0.156594660 0.581622230 0.081881020 0.156395490 0.581904460 0.831589870 0.156425140 0.331699140 0.081274020 0.156672490 0.831710160 0.832125400 0.156094490 0.582088620 0.581099890 0.156398200 0.582401710 0.330912830 0.155878160 0.331770460 0.582425360 0.155790350 0.832588670 0.331201750 0.156376910 0.331326940 0.832092600 0.156220840 0.081607820 0.082291870 0.156433020 0.080879350 0.832878850 0.155729260 0.831815450 0.081923600 0.156480420 0.415708690 0.414630790 0.233391290 0.416207110 0.162716860 0.235578840 0.162716820 0.415490790 0.237874240 0.665704610 0.164067040 0.235849950 0.164559730 0.667770980 0.234359570 0.914932310 0.915271310 0.235563140 0.912730890 0.666935210 0.235250180 0.665160860 0.914680410 0.235649720 0.165382210 0.163005100 0.236087040 0.913094090 0.414933880 0.236026990 0.915217700 0.164507110 0.235831680 0.665981340 0.414518540 0.235470980 0.415452170 0.914254970 0.235756880 0.415757830 0.665554160 0.235509870 0.165291850 0.914934350 0.235463010 0.664813820 0.664864090 0.235810710 0.506356320 0.362634980 0.320678710 0.416907990 0.522725840 0.315003520 0.251418270 0.449287840 0.321415510 0.089988180 0.550676820 0.319032200 0.413462220 0.441551490 0.326842850 0.161259650 0.452327530 0.317097630 0.557084000 0.451577660 0.404343580 0.299622770 0.582160110 0.418336680 0.428854570 0.451842000 0.412398020 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) 0.66451682 0.66542665 0.99992580 0.41469723 0.91525234 0.99983749 0.41468466 0.66547360 0.99988723 0.16456091 0.91549356 0.99971768 0.91468790 0.41531099 0.00018269 0.91460259 0.16547558 0.99990889 0.66475964 0.41527020 0.99981949 0.16464318 0.16550740 0.00024712 0.91442709 0.91551273 0.99971607 0.91449406 0.66534899 0.99998029 0.66461829 0.91531231 0.99980630 0.16450948 0.66544451 0.99984609 0.66478607 0.16519682 0.99987008 0.41468574 0.41521142 0.99983585 0.41461436 0.16523088 0.00012780 0.16455526 0.41522657 0.00018239 0.74813541 0.74841126 0.07863691 0.74826334 0.49857409 0.07867657 0.49822187 0.74850216 0.07872152 0.99846848 0.49839068 0.07909912 0.49808379 0.99846154 0.07867485 0.24809173 0.24894983 0.07929836 0.24827106 0.99873556 0.07859210 0.99876839 0.24907381 0.07909812 0.49824260 0.49843590 0.07839877 0.24808115 0.74874064 0.07838299 0.24809008 0.49848459 0.07864487 0.99811177 0.74838107 0.07844217 0.74833389 0.24862087 0.07862834 0.74797000 0.99874159 0.07859334 0.49767319 0.24869361 0.07864780 0.99802319 0.99910462 0.07842661 0.33050911 0.33210970 0.15695444 0.08178228 0.58154051 0.15682009 0.08259994 0.33252757 0.15804095 0.83151863 0.58152835 0.15659466 0.58162223 0.08188102 0.15639549 0.58190446 0.83158987 0.15642514 0.33169914 0.08127402 0.15667249 0.83171016 0.83212540 0.15609449 0.58208862 0.58109989 0.15639820 0.58240171 0.33091283 0.15587816 0.33177046 0.58242536 0.15579035 0.83258867 0.33120175 0.15637691 0.33132694 0.83209260 0.15622084 0.08160782 0.08229187 0.15643302 0.08087935 0.83287885 0.15572926 0.83181545 0.08192360 0.15648042 0.41570869 0.41463079 0.23339129 0.41620711 0.16271686 0.23557884 0.16271682 0.41549079 0.23787424 0.66570461 0.16406704 0.23584995 0.16455973 0.66777098 0.23435957 0.91493231 0.91527131 0.23556314 0.91273089 0.66693521 0.23525018 0.66516086 0.91468041 0.23564972 0.16538221 0.16300510 0.23608704 0.91309409 0.41493388 0.23602699 0.91521770 0.16450711 0.23583168 0.66598134 0.41451854 0.23547098 0.41545217 0.91425497 0.23575688 0.41575783 0.66555416 0.23550987 0.16529185 0.91493435 0.23546301 0.66481382 0.66486409 0.23581071 0.50635632 0.36263498 0.32067871 0.41690799 0.52272584 0.31500352 0.25141827 0.44928784 0.32141551 0.08998818 0.55067682 0.31903220 0.41346222 0.44155149 0.32684285 0.16125965 0.45232753 0.31709763 0.55708400 0.45157766 0.40434358 0.29962277 0.58216011 0.41833668 0.42885457 0.45184200 0.41239802 position of ions in cartesian coordinates (Angst): 11.05619060 6.38911853 29.05025479 9.67136202 8.78782911 29.04768917 8.28658675 6.38956932 29.04913424 6.89946291 8.79014519 29.04420840 12.44330868 3.98762379 0.00530758 11.05741281 1.58881989 29.04976351 9.67215300 3.98723214 29.04716623 2.74286440 1.58912541 0.00717943 15.21326034 8.79032925 29.04416163 13.82723270 6.38837287 29.05183786 12.44254420 8.78840491 29.04678303 5.51275835 6.38929001 29.04793902 8.28617680 1.58614336 29.04863599 6.89928289 3.98666777 29.04764153 5.51273694 1.58647039 0.00371290 4.12619532 3.98681323 0.00529887 12.44328255 7.18589832 2.28459179 11.05974108 4.78707752 2.28574401 9.67302008 7.18677110 2.28704991 13.83272367 4.78531650 2.29802010 11.05712648 9.58676531 2.28569404 4.13060903 2.39030098 2.30380851 8.28899680 9.58939632 2.28328995 12.45397319 2.39149138 2.29799105 8.28702015 4.78575068 2.27767325 6.90105699 7.18906088 2.27721480 5.51387415 4.78621818 2.28482305 15.21457804 7.18560845 2.27893412 9.67492014 2.38714245 2.28434281 13.82914228 9.58945422 2.28332597 6.89627331 2.38784087 2.28490817 16.60346937 9.59293987 2.27848207 5.50535482 3.18876354 4.55990482 4.13045256 5.58368266 4.55600163 2.75912715 3.19277573 4.59147055 12.44263691 5.58356591 4.54945234 6.90229069 0.78618363 4.54366597 11.06139312 7.98454081 4.54452738 4.12805357 0.78035550 4.55171349 13.83393256 7.98968273 4.53492120 9.67485625 5.57945203 4.54374470 8.29142804 3.17727174 4.52863629 6.90695158 5.59217858 4.52608520 11.06682740 3.18004582 4.54312618 8.28605213 7.98936779 4.53859197 1.36095857 0.79012843 4.54475631 5.51372334 7.99691700 4.52431039 9.67639388 0.78659247 4.54613339 6.90740555 3.98109283 6.78057956 5.51645925 1.56233193 6.84413316 4.10727741 3.98935015 6.91082006 8.29009768 1.57529574 6.85200956 5.52621214 6.41162770 6.80871043 15.21752337 8.78801125 6.84367704 13.81647774 6.40360302 6.83458479 12.44505671 8.78233770 6.84619239 2.73718657 1.56509948 6.85889760 12.42354778 3.98400296 6.85715300 11.05886380 1.57952109 6.85147877 9.68153108 3.98001505 6.84099957 9.67420309 8.77825282 6.84930565 8.29893146 6.39034282 6.84212942 6.90446681 8.78477591 6.84076802 11.05636489 6.38371709 6.85086954 7.62417057 3.48185314 9.31648952 7.51992155 5.01897144 9.15161157 5.27805374 4.31385377 9.33789533 4.05033924 5.28734380 9.26865443 7.03173271 4.23957292 9.49557264 4.29532453 4.34303947 9.21245051 8.67963255 4.33583956 11.74715566 6.54906296 5.58963177 12.15368895 7.25943107 4.33837763 11.98115656 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4707 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4217166E+04 (-0.2538389E+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] -14402.939363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010838 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64137200 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400621.34394030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.59496217 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00093864 eigenvalues EBANDS = 2459.41043815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.16610367 eV energy without entropy = 4217.16704231 energy(sigma->0) = 4217.16641655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4322653E+04 (-0.3928604E+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] -14402.939363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010838 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64137200 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400621.34394030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.59496217 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00188687 eigenvalues EBANDS = -1863.24132059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.48660330 eV energy without entropy = -105.48471643 energy(sigma->0) = -105.48597434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3217728E+03 (-0.3008610E+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] -14402.939363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010838 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64137200 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400621.34394030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.59496217 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01376441 eigenvalues EBANDS = -2185.02975081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.25938224 eV energy without entropy = -427.27314665 energy(sigma->0) = -427.26397038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.8451291E+01 (-0.8352549E+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] -14402.939363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010838 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64137200 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400621.34394030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.59496217 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01385738 eigenvalues EBANDS = -2193.48113524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.71067370 eV energy without entropy = -435.72453107 energy(sigma->0) = -435.71529282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.2828685E+00 (-0.2821318E+00) number of electron 674.0000008 magnetization 69.8762202 augmentation part 188.3614731 magnetization 53.6291191 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem Tr[quadrupol] -14402.939363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99960E+01 rms(broyden)= 0.99956E+01 rms(prec ) = 0.10071E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64137200 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400621.34394030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.59496217 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01388254 eigenvalues EBANDS = -2193.76402891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.99354220 eV energy without entropy = -436.00742474 energy(sigma->0) = -435.99816972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9705 total energy-change (2. order) : 0.4646446E+02 (-0.1089986E+02) number of electron 674.0000008 magnetization 67.0941855 augmentation part 199.4811019 magnetization 51.0247317 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.868177 electrons x Angstroem Tr[quadrupol] -14390.209647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022051 eV added-field ion interaction 43.893410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72521E+01 rms(broyden)= 0.72514E+01 rms(prec ) = 0.77830E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9056 0.9056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.52356903 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -399763.00617972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23661776 PAW double counting = 52113.33204495 -50405.28473286 entropy T*S EENTRO = 0.01152289 eigenvalues EBANDS = -2964.35421468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.52908604 eV energy without entropy = -389.54060893 energy(sigma->0) = -389.53292700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11378 total energy-change (2. order) :-0.4258831E+03 (-0.4501642E+02) number of electron 674.0000008 magnetization 65.5387377 augmentation part 181.0906330 magnetization 46.8519888 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.653586 electrons x Angstroem Tr[quadrupol] -14390.344660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.295134 eV added-field ion interaction -475.355647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15077E+02 rms(broyden)= 0.15077E+02 rms(prec ) = 0.20316E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6048 1.0640 0.1456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 877.00142846 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400625.77235476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.55483365 PAW double counting = 56032.02365016 -54356.79676002 entropy T*S EENTRO = 0.00289922 eigenvalues EBANDS = -1967.43820831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -815.41222500 eV energy without entropy = -815.41512422 energy(sigma->0) = -815.41319141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10021 total energy-change (2. order) : 0.3186508E+03 (-0.1165363E+02) number of electron 674.0000008 magnetization 62.7082090 augmentation part 195.8198590 magnetization 50.5566902 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.433513 electrons x Angstroem Tr[quadrupol] -14405.301283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.173249 eV added-field ion interaction 130.294626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91358E+01 rms(broyden)= 0.91355E+01 rms(prec ) = 0.10292E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6276 1.3974 0.3274 0.1579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1483.77358653 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400329.71092807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.39317845 PAW double counting = 57982.70694486 -56332.01144248 entropy T*S EENTRO = -0.01179215 eigenvalues EBANDS = -2526.91324116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.76140744 eV energy without entropy = -496.74961529 energy(sigma->0) = -496.75747673 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) : 0.8058448E+02 (-0.6700115E+01) number of electron 674.0000008 magnetization 60.1382665 augmentation part 200.3404023 magnetization 49.5307730 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.231589 electrons x Angstroem Tr[quadrupol] -14380.221702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001569 eV added-field ion interaction -13.090673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57100E+01 rms(broyden)= 0.57096E+01 rms(prec ) = 0.76079E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7098 1.6936 0.6509 0.3745 0.1201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.55996775 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -399702.73760328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.75681150 PAW double counting = 60735.55824955 -59114.58025677 entropy T*S EENTRO = -0.02301994 eigenvalues EBANDS = -2904.72336568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17693028 eV energy without entropy = -416.15391034 energy(sigma->0) = -416.16925696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10314 total energy-change (2. order) : 0.2471699E+02 (-0.4134475E+01) number of electron 674.0000008 magnetization 58.4332159 augmentation part 199.9423534 magnetization 43.6013662 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.425399 electrons x Angstroem Tr[quadrupol] -14408.933523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.172096 eV added-field ion interaction -108.150761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42728E+01 rms(broyden)= 0.42725E+01 rms(prec ) = 0.61117E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6884 1.8219 0.5692 0.5692 0.3581 0.1235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1245.32935315 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400377.41605047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20491634 PAW double counting = 61243.71349334 -59615.74019459 entropy T*S EENTRO = -0.02199630 eigenvalues EBANDS = -2119.54174695 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.45993889 eV energy without entropy = -391.43794259 energy(sigma->0) = -391.45260679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10297 total energy-change (2. order) : 0.5776355E+01 (-0.2316673E+01) number of electron 674.0000008 magnetization 56.7726831 augmentation part 199.4381839 magnetization 40.3962739 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.923674 electrons x Angstroem Tr[quadrupol] -14422.667619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024960 eV added-field ion interaction -43.943354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43597E+01 rms(broyden)= 0.43594E+01 rms(prec ) = 0.54574E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6663 2.0969 0.6885 0.4313 0.4313 0.1247 0.2254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.68389547 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400610.60008798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.26129982 PAW double counting = 61726.76088308 -60100.44874425 entropy T*S EENTRO = -0.01451149 eigenvalues EBANDS = -1944.33860544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.68358420 eV energy without entropy = -385.66907271 energy(sigma->0) = -385.67874703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9994 total energy-change (2. order) : 0.1005256E+02 (-0.7649040E+00) number of electron 674.0000008 magnetization 55.7206132 augmentation part 200.5030967 magnetization 39.4574961 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.097716 electrons x Angstroem Tr[quadrupol] -14414.288646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000279 eV added-field ion interaction -5.231902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28606E+01 rms(broyden)= 0.28596E+01 rms(prec ) = 0.36265E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6396 2.0613 0.5644 0.5644 0.4519 0.4519 0.1242 0.2587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.42002881 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400406.80916136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46558204 PAW double counting = 62443.14426110 -60825.60557866 entropy T*S EENTRO = 0.01081802 eigenvalues EBANDS = -2166.26925734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.63102081 eV energy without entropy = -375.64183883 energy(sigma->0) = -375.63462682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) : 0.6708050E+00 (-0.3354443E+00) number of electron 674.0000008 magnetization 55.0524592 augmentation part 200.8723869 magnetization 39.0314849 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.237484 electrons x Angstroem Tr[quadrupol] -14408.470849 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001650 eV added-field ion interaction 9.881046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22596E+01 rms(broyden)= 0.22596E+01 rms(prec ) = 0.28755E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6065 2.0741 0.5491 0.5491 0.5457 0.1244 0.3856 0.3856 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.53160623 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400267.71530729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.99728772 PAW double counting = 62322.18367063 -60704.12986386 entropy T*S EENTRO = -0.00267305 eigenvalues EBANDS = -2318.83722275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.96021578 eV energy without entropy = -374.95754273 energy(sigma->0) = -374.95932476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10148 total energy-change (2. order) : 0.8269776E+00 (-0.1356623E+00) number of electron 674.0000008 magnetization 53.5226351 augmentation part 200.9309691 magnetization 37.7911658 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.311710 electrons x Angstroem Tr[quadrupol] -14404.447502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002843 eV added-field ion interaction 11.109370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14685E+01 rms(broyden)= 0.14685E+01 rms(prec ) = 0.17094E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6333 2.1146 0.7867 0.7867 0.5505 0.4433 0.4433 0.1243 0.2568 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.75873741 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400194.06755268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.31977475 PAW double counting = 62329.27548860 -60711.35141820 entropy T*S EENTRO = -0.01611673 eigenvalues EBANDS = -2391.06443791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.13323818 eV energy without entropy = -374.11712145 energy(sigma->0) = -374.12786593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10438 total energy-change (2. order) :-0.4104098E+01 (-0.1295322E+00) number of electron 674.0000009 magnetization 51.4541591 augmentation part 201.1114900 magnetization 35.6842505 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.500405 electrons x Angstroem Tr[quadrupol] -14397.913083 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007326 eV added-field ion interaction 17.834460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12691E+01 rms(broyden)= 0.12690E+01 rms(prec ) = 0.14194E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6401 2.0799 0.9608 0.9608 0.5453 0.5453 0.3682 0.3682 0.1243 0.2396 0.2086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.47934438 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400068.23329711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.71009048 PAW double counting = 62412.73465324 -60795.66763880 entropy T*S EENTRO = -0.00988496 eigenvalues EBANDS = -2523.26289044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.23733662 eV energy without entropy = -378.22745166 energy(sigma->0) = -378.23404163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10579 total energy-change (2. order) :-0.5379289E+01 (-0.1357543E+00) number of electron 674.0000008 magnetization 48.4351493 augmentation part 200.9854080 magnetization 33.2125849 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.722106 electrons x Angstroem Tr[quadrupol] -14396.296017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015255 eV added-field ion interaction 45.126325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12652E+01 rms(broyden)= 0.12652E+01 rms(prec ) = 0.14867E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6666 1.8356 1.2325 1.2325 0.6644 0.6644 0.4007 0.4007 0.1243 0.3240 0.2626 0.1904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.76327950 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400035.44748130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.47708805 PAW double counting = 62386.36010406 -60767.68237621 entropy T*S EENTRO = -0.01179132 eigenvalues EBANDS = -2587.08773467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61662529 eV energy without entropy = -383.60483397 energy(sigma->0) = -383.61269485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11358 total energy-change (2. order) :-0.5896078E+01 (-0.2303976E+00) number of electron 674.0000008 magnetization 46.4723124 augmentation part 200.5429473 magnetization 31.8633772 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.859071 electrons x Angstroem Tr[quadrupol] -14396.777492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021590 eV added-field ion interaction 61.375081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93165E+00 rms(broyden)= 0.93161E+00 rms(prec ) = 0.99036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6740 1.8366 1.8366 0.9277 0.6707 0.6707 0.6055 0.3706 0.3706 0.1243 0.2614 0.2266 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.00570061 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400053.47107802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.76502160 PAW double counting = 62286.82983096 -60664.98356084 entropy T*S EENTRO = -0.00595878 eigenvalues EBANDS = -2590.66494534 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.51270323 eV energy without entropy = -389.50674444 energy(sigma->0) = -389.51071696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10346 total energy-change (2. order) :-0.2593205E+01 (-0.6217228E-01) number of electron 674.0000008 magnetization 44.5688505 augmentation part 200.4602558 magnetization 30.3351020 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.966453 electrons x Angstroem Tr[quadrupol] -14396.491934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027325 eV added-field ion interaction 74.813864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63717E+00 rms(broyden)= 0.63715E+00 rms(prec ) = 0.65460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6756 1.9258 1.9258 0.6571 0.6571 0.8429 0.7550 0.4062 0.4062 0.4017 0.1243 0.2510 0.2428 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.43874892 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400044.10674627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.87423778 PAW double counting = 62282.57091458 -60660.23412458 entropy T*S EENTRO = -0.01162780 eigenvalues EBANDS = -2614.64959741 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.10590819 eV energy without entropy = -392.09428038 energy(sigma->0) = -392.10203225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10583 total energy-change (2. order) :-0.2530587E+01 (-0.4290564E-01) number of electron 674.0000008 magnetization 41.5893571 augmentation part 200.4868015 magnetization 27.9770864 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.048249 electrons x Angstroem Tr[quadrupol] -14395.017481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032146 eV added-field ion interaction 74.890599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64363E+00 rms(broyden)= 0.64362E+00 rms(prec ) = 0.69713E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7120 2.1267 2.1267 0.8709 0.8709 0.6926 0.6926 0.6787 0.3978 0.3978 0.1243 0.3114 0.2558 0.2343 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.51066252 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400018.78598530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.98480419 PAW double counting = 62299.13491267 -60677.24582080 entropy T*S EENTRO = -0.01477086 eigenvalues EBANDS = -2640.23258378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.63649478 eV energy without entropy = -394.62172392 energy(sigma->0) = -394.63157116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11558 total energy-change (2. order) :-0.3182250E+01 (-0.8780895E-01) number of electron 674.0000008 magnetization 38.4446389 augmentation part 200.5069187 magnetization 25.8828618 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.091076 electrons x Angstroem Tr[quadrupol] -14393.985466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034827 eV added-field ion interaction 74.694934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70967E+00 rms(broyden)= 0.70966E+00 rms(prec ) = 0.80633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7321 2.3194 2.3194 1.0582 1.0582 0.6696 0.6696 0.6506 0.3883 0.3883 0.3784 0.1243 0.2923 0.2515 0.2271 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1428.31231747 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400000.54632555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.81559638 PAW double counting = 62267.81113276 -60646.01784975 entropy T*S EENTRO = -0.01529037 eigenvalues EBANDS = -2659.19061256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.81874504 eV energy without entropy = -397.80345467 energy(sigma->0) = -397.81364825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11866 total energy-change (2. order) :-0.2775432E+01 (-0.9069784E-01) number of electron 674.0000008 magnetization 34.3986348 augmentation part 200.4344898 magnetization 23.0008793 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.085802 electrons x Angstroem Tr[quadrupol] -14393.738766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034491 eV added-field ion interaction 64.615001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66855E+00 rms(broyden)= 0.66854E+00 rms(prec ) = 0.75476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7747 2.6201 2.6201 1.2474 1.2474 0.6547 0.6547 0.6164 0.6164 0.3891 0.3891 0.1243 0.3350 0.2512 0.2361 0.1873 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.23271957 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400003.97887217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.91375548 PAW double counting = 62209.79338436 -60587.71496405 entropy T*S EENTRO = -0.01570962 eigenvalues EBANDS = -2646.83677692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.59417676 eV energy without entropy = -400.57846714 energy(sigma->0) = -400.58894022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12297 total energy-change (2. order) :-0.3469988E+01 (-0.1236026E+00) number of electron 674.0000008 magnetization 28.7351837 augmentation part 200.2950088 magnetization 18.8074353 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.979277 electrons x Angstroem Tr[quadrupol] -14394.593920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028055 eV added-field ion interaction 55.354013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56844E+00 rms(broyden)= 0.56843E+00 rms(prec ) = 0.63823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8502 4.1159 2.3993 1.3706 1.3706 0.6624 0.6624 0.6771 0.6771 0.3915 0.3915 0.4378 0.1243 0.2983 0.2551 0.2338 0.1874 0.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.97816698 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400025.68666090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.36356265 PAW double counting = 62110.38016895 -60487.67995492 entropy T*S EENTRO = -0.01683050 eigenvalues EBANDS = -2617.41490342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.06416457 eV energy without entropy = -404.04733407 energy(sigma->0) = -404.05855441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12951 total energy-change (2. order) :-0.4294586E+01 (-0.1811715E+00) number of electron 674.0000008 magnetization 25.7023198 augmentation part 200.0897842 magnetization 18.1050435 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.729805 electrons x Angstroem Tr[quadrupol] -14396.228189 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015582 eV added-field ion interaction 36.897621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63256E+00 rms(broyden)= 0.63254E+00 rms(prec ) = 0.74660E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8566 4.6208 2.4700 1.4105 1.4105 0.6688 0.6688 0.6702 0.6702 0.5087 0.3911 0.3911 0.1243 0.2933 0.2709 0.2345 0.2345 0.1873 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.53424865 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400063.13853136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.14904126 PAW double counting = 61979.28886623 -60355.91787875 entropy T*S EENTRO = -0.02526160 eigenvalues EBANDS = -2563.26152130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.35875028 eV energy without entropy = -408.33348868 energy(sigma->0) = -408.35032974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11656 total energy-change (2. order) :-0.1561142E+01 (-0.5098642E-01) number of electron 674.0000008 magnetization 25.1161682 augmentation part 199.9903421 magnetization 18.9721087 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.620159 electrons x Angstroem Tr[quadrupol] -14398.838851 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011251 eV added-field ion interaction 53.557915 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59078E+00 rms(broyden)= 0.59078E+00 rms(prec ) = 0.68192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8191 4.5766 2.4337 1.3973 1.3973 0.6672 0.6672 0.6807 0.6807 0.5206 0.3911 0.3911 0.1243 0.3033 0.2734 0.2454 0.2348 0.1873 0.1944 0.1968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.19887297 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400092.97502606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.93861176 PAW double counting = 61908.51440170 -60284.84777775 entropy T*S EENTRO = -0.02441445 eigenvalues EBANDS = -2550.73684714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.91989238 eV energy without entropy = -409.89547793 energy(sigma->0) = -409.91175423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10513 total energy-change (2. order) :-0.3236749E+00 (-0.3868585E-02) number of electron 674.0000008 magnetization 25.5928845 augmentation part 199.9773610 magnetization 19.7312279 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.618846 electrons x Angstroem Tr[quadrupol] -14399.819555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011204 eV added-field ion interaction 64.522933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55881E+00 rms(broyden)= 0.55881E+00 rms(prec ) = 0.63318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8188 4.5963 2.4046 1.3841 1.3841 0.7784 0.6684 0.6684 0.6904 0.6904 0.5645 0.3906 0.3906 0.1243 0.3007 0.3007 0.2489 0.2347 0.1873 0.1942 0.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.16393914 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400099.66013851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.64354777 PAW double counting = 61894.95893885 -60271.25444735 entropy T*S EENTRO = -0.02529646 eigenvalues EBANDS = -2555.08239727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.24356725 eV energy without entropy = -410.21827079 energy(sigma->0) = -410.23513510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) : 0.1413447E+00 (-0.1014955E-02) number of electron 674.0000008 magnetization 27.5201564 augmentation part 199.9836454 magnetization 21.3924421 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.669025 electrons x Angstroem Tr[quadrupol] -14399.877973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013094 eV added-field ion interaction 75.743161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53598E+00 rms(broyden)= 0.53598E+00 rms(prec ) = 0.59748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8516 4.6052 2.3619 1.9339 1.3596 1.3596 0.6700 0.6700 0.7207 0.7207 0.5962 0.3915 0.3915 0.1243 0.3221 0.3221 0.2601 0.2601 0.2346 0.2028 0.1872 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.38227642 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400095.21738691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.73935061 PAW double counting = 61904.68063260 -60280.98364933 entropy T*S EENTRO = -0.02673985 eigenvalues EBANDS = -2570.68899269 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.10222257 eV energy without entropy = -410.07548271 energy(sigma->0) = -410.09330928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12027 total energy-change (2. order) : 0.6833550E+00 (-0.8535103E-02) number of electron 674.0000008 magnetization 30.6980279 augmentation part 200.0125715 magnetization 23.4435066 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.791749 electrons x Angstroem Tr[quadrupol] -14399.434939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018339 eV added-field ion interaction 94.361846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48375E+00 rms(broyden)= 0.48374E+00 rms(prec ) = 0.52782E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9411 4.8427 3.8163 2.2901 1.3379 1.3379 0.8091 0.8091 0.6698 0.6698 0.6167 0.6167 0.3902 0.3902 0.3792 0.1243 0.3053 0.2599 0.2487 0.2349 0.1873 0.1955 0.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1447.99571620 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400077.52552521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.35145919 PAW double counting = 61937.34049261 -60313.63977718 entropy T*S EENTRO = -0.02534882 eigenvalues EBANDS = -2606.92817093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.41886755 eV energy without entropy = -409.39351873 energy(sigma->0) = -409.41041795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13564 total energy-change (2. order) :-0.1967409E+00 (-0.1297085E-01) number of electron 674.0000008 magnetization 35.4607139 augmentation part 200.0625254 magnetization 26.5598293 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.804162 electrons x Angstroem Tr[quadrupol] -14395.982514 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018919 eV added-field ion interaction 64.650123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67727E+00 rms(broyden)= 0.67726E+00 rms(prec ) = 0.82247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0481 6.2070 5.0869 2.3806 1.3706 1.3706 0.8984 0.8984 0.6652 0.6652 0.6249 0.6249 0.4919 0.3896 0.3896 0.1243 0.3164 0.3164 0.2514 0.2460 0.2342 0.1874 0.1952 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.28341373 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400046.58517207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.56495465 PAW double counting = 61978.60365132 -60355.16777072 entropy T*S EENTRO = -0.01753985 eigenvalues EBANDS = -2608.30943210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.61560846 eV energy without entropy = -409.59806861 energy(sigma->0) = -409.60976184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14047 total energy-change (2. order) : 0.1318714E+01 (-0.1763327E-01) number of electron 674.0000008 magnetization 31.2335193 augmentation part 200.0668635 magnetization 20.9212132 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.911418 electrons x Angstroem Tr[quadrupol] -14393.462595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024302 eV added-field ion interaction 56.956951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75367E+00 rms(broyden)= 0.75366E+00 rms(prec ) = 0.86040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9379 5.8253 3.2476 2.3150 1.3968 1.3968 0.6489 0.8785 0.8785 0.6665 0.6665 0.6072 0.6072 0.5411 0.3896 0.3896 0.1243 0.3212 0.3212 0.2524 0.2467 0.2343 0.1874 0.1953 0.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.58485858 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400018.64521282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.29724269 PAW double counting = 62006.22382107 -60382.76411694 entropy T*S EENTRO = -0.00485950 eigenvalues EBANDS = -2629.00091395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.29689429 eV energy without entropy = -408.29203478 energy(sigma->0) = -408.29527445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12775 total energy-change (2. order) :-0.1325798E+01 (-0.1480673E-01) number of electron 674.0000008 magnetization 21.5622017 augmentation part 200.0483962 magnetization 12.3116599 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.788728 electrons x Angstroem Tr[quadrupol] -14396.609758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018199 eV added-field ion interaction 72.822402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67845E+00 rms(broyden)= 0.67845E+00 rms(prec ) = 0.80024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0377 8.9279 2.2933 1.8042 1.8042 1.4976 1.4976 0.9331 0.9331 0.6648 0.6648 0.6949 0.5601 0.5601 0.3890 0.3890 0.1243 0.3401 0.3154 0.2633 0.2492 0.2478 0.2339 0.1874 0.1953 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.45641221 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400051.59184394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.84945879 PAW double counting = 61965.28229184 -60341.82587637 entropy T*S EENTRO = -0.01083717 eigenvalues EBANDS = -2611.79458437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.62269242 eV energy without entropy = -409.61185525 energy(sigma->0) = -409.61908003 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16298 total energy-change (2. order) :-0.2635531E+01 (-0.1341300E+00) number of electron 674.0000008 magnetization 15.7391285 augmentation part 199.9383678 magnetization 10.6205655 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.157869 electrons x Angstroem Tr[quadrupol] -14401.182168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000729 eV added-field ion interaction 7.039501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73927E+00 rms(broyden)= 0.73925E+00 rms(prec ) = 0.86927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1226 11.1590 2.2824 2.0660 2.0660 1.5432 1.5432 0.9841 0.9841 0.6643 0.6643 0.5802 0.5802 0.5547 0.4615 0.3893 0.3893 0.3553 0.1243 0.3070 0.2533 0.2473 0.2344 0.1874 0.1717 0.1948 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.69098136 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400150.44881780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.41822559 PAW double counting = 61850.99597499 -60227.54861926 entropy T*S EENTRO = -0.01987960 eigenvalues EBANDS = -2447.35837559 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.25822371 eV energy without entropy = -412.23834412 energy(sigma->0) = -412.25159718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15195 total energy-change (2. order) :-0.1028788E+01 (-0.3885890E-01) number of electron 674.0000008 magnetization 6.4940706 augmentation part 199.8602496 magnetization 3.7206014 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.148667 electrons x Angstroem Tr[quadrupol] -14406.047232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000647 eV added-field ion interaction -4.854923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58575E+00 rms(broyden)= 0.58573E+00 rms(prec ) = 0.60076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2104 13.9446 2.1499 2.1499 2.2030 1.6113 1.6113 1.0167 1.0167 0.6648 0.6648 0.6392 0.6392 0.5167 0.5167 0.3895 0.3895 0.1243 0.3553 0.3093 0.2956 0.2535 0.2444 0.2345 0.1954 0.1716 0.1874 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.79664004 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400223.18572612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33148518 PAW double counting = 61797.82797379 -60174.38562442 entropy T*S EENTRO = -0.00719157 eigenvalues EBANDS = -2362.67685503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.28701155 eV energy without entropy = -413.27981998 energy(sigma->0) = -413.28461436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15333 total energy-change (2. order) :-0.2347816E+01 (-0.4635071E-01) number of electron 674.0000008 magnetization 5.1773949 augmentation part 199.8389545 magnetization 4.0784204 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.557938 electrons x Angstroem Tr[quadrupol] -14412.313830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009107 eV added-field ion interaction -34.867027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40691E+00 rms(broyden)= 0.40688E+00 rms(prec ) = 0.46805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1891 14.4344 2.1320 2.1320 2.1731 1.6283 1.6283 1.0108 1.0108 0.6650 0.6650 0.6529 0.6529 0.4835 0.4835 0.3901 0.3901 0.3486 0.1243 0.3100 0.2683 0.2570 0.2336 0.2378 0.2378 0.1719 0.1962 0.1875 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.77607541 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400315.64583222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.12522621 PAW double counting = 61752.84524397 -60129.73018106 entropy T*S EENTRO = 0.01083439 eigenvalues EBANDS = -2240.02848048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.63482717 eV energy without entropy = -415.64566156 energy(sigma->0) = -415.63843863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10919 total energy-change (2. order) :-0.2415488E+00 (-0.1906925E-02) number of electron 674.0000008 magnetization 5.1445674 augmentation part 199.8471693 magnetization 4.2994024 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.587584 electrons x Angstroem Tr[quadrupol] -14412.753330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010101 eV added-field ion interaction -45.485346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39202E+00 rms(broyden)= 0.39202E+00 rms(prec ) = 0.46880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1937 14.8315 2.1721 2.1721 2.1285 1.6543 1.6543 0.9979 0.9979 0.6643 0.6643 0.6501 0.6501 0.5125 0.5125 0.5177 0.5177 0.3898 0.3898 0.1243 0.3500 0.3082 0.2870 0.2527 0.2457 0.2344 0.1954 0.1874 0.1717 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.15676324 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400324.04741903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.87888536 PAW double counting = 61755.29334550 -60132.34764795 entropy T*S EENTRO = 0.00772687 eigenvalues EBANDS = -2220.83031656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.87637598 eV energy without entropy = -415.88410285 energy(sigma->0) = -415.87895160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10533 total energy-change (2. order) :-0.2359692E-01 (-0.1017299E-02) number of electron 674.0000008 magnetization 4.9724799 augmentation part 199.8709498 magnetization 4.1883424 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.572826 electrons x Angstroem Tr[quadrupol] -14412.523144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009600 eV added-field ion interaction -47.761120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37801E+00 rms(broyden)= 0.37801E+00 rms(prec ) = 0.45450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2457 16.2569 2.2553 2.2553 1.8589 1.8296 1.8296 1.0024 1.0024 0.9182 0.9182 0.6636 0.6636 0.6085 0.6085 0.5714 0.5714 0.3894 0.3894 0.3527 0.1243 0.3055 0.3055 0.2524 0.2475 0.2341 0.2177 0.1954 0.1873 0.1717 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.88149034 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400317.66055382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.80601026 PAW double counting = 61768.90440725 -60146.14897640 entropy T*S EENTRO = 0.00805534 eigenvalues EBANDS = -2224.70269245 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.89997290 eV energy without entropy = -415.90802824 energy(sigma->0) = -415.90265801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12508 total energy-change (2. order) :-0.2956083E+00 (-0.4341101E-02) number of electron 674.0000008 magnetization 4.4323632 augmentation part 199.9420620 magnetization 3.6989821 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.573080 electrons x Angstroem Tr[quadrupol] -14412.110223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009608 eV added-field ion interaction -49.492147 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32337E+00 rms(broyden)= 0.32336E+00 rms(prec ) = 0.37852E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2669 17.4853 2.1876 2.1876 2.0621 2.0621 1.5686 1.1907 1.1907 0.9098 0.9098 0.6642 0.6642 0.5973 0.5973 0.5738 0.5738 0.3892 0.3892 0.3551 0.3551 0.1243 0.3078 0.2763 0.2532 0.2457 0.2344 0.1954 0.1873 0.1717 0.1849 0.1801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.15045507 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400297.96937310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.31418369 PAW double counting = 61808.93113959 -60186.75365361 entropy T*S EENTRO = 0.00588850 eigenvalues EBANDS = -2241.88650792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19558119 eV energy without entropy = -416.20146968 energy(sigma->0) = -416.19754402 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11799 total energy-change (2. order) :-0.2276648E+00 (-0.2570427E-02) number of electron 674.0000008 magnetization 3.3534693 augmentation part 199.9901210 magnetization 2.7289106 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.581905 electrons x Angstroem Tr[quadrupol] -14412.000162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009906 eV added-field ion interaction -50.254232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23718E+00 rms(broyden)= 0.23718E+00 rms(prec ) = 0.27735E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3163 19.4052 2.3328 2.3328 1.9522 1.9522 1.4235 1.4235 1.4311 0.8979 0.8979 0.6651 0.6651 0.6458 0.6458 0.5813 0.5496 0.5496 0.3892 0.3892 0.1243 0.3596 0.3057 0.3057 0.2545 0.2527 0.2344 0.2436 0.1954 0.1873 0.1841 0.1719 0.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.38807142 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400284.13463328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90276419 PAW double counting = 61834.45186728 -60212.68915275 entropy T*S EENTRO = 0.00620587 eigenvalues EBANDS = -2254.36065536 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42324603 eV energy without entropy = -416.42945190 energy(sigma->0) = -416.42531466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11070 total energy-change (2. order) :-0.2656852E+00 (-0.1755592E-02) number of electron 674.0000008 magnetization 2.4595542 augmentation part 200.0371337 magnetization 2.0248305 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.588694 electrons x Angstroem Tr[quadrupol] -14412.067670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010139 eV added-field ion interaction -49.084179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19967E+00 rms(broyden)= 0.19967E+00 rms(prec ) = 0.24052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3446 20.7279 2.4680 2.4680 1.8722 1.8722 1.5456 1.4855 1.4855 0.9136 0.9136 0.6662 0.6662 0.7037 0.7037 0.6085 0.5597 0.5597 0.3894 0.3894 0.4060 0.1243 0.3430 0.3083 0.3083 0.2535 0.2476 0.2344 0.2388 0.1954 0.1873 0.1844 0.1717 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.55789238 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400270.78981293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48237960 PAW double counting = 61839.88386783 -60218.36417372 entropy T*S EENTRO = 0.00452052 eigenvalues EBANDS = -2268.47589149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68893122 eV energy without entropy = -416.69345174 energy(sigma->0) = -416.69043806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10677 total energy-change (2. order) :-0.1150270E+00 (-0.1011295E-02) number of electron 674.0000008 magnetization 2.2738647 augmentation part 200.0704345 magnetization 2.0191279 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.571693 electrons x Angstroem Tr[quadrupol] -14411.928899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009562 eV added-field ion interaction -45.960889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19041E+00 rms(broyden)= 0.19041E+00 rms(prec ) = 0.24027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 21.0617 2.5063 2.5063 1.8569 1.8569 1.6912 1.4875 1.4875 0.9363 0.9363 0.6668 0.6668 0.7392 0.7392 0.5887 0.5887 0.5632 0.4860 0.3893 0.3893 0.1243 0.3449 0.3449 0.3051 0.2811 0.2517 0.2486 0.2352 0.2360 0.1954 0.1873 0.1844 0.1717 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.68175885 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400255.81155369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25845962 PAW double counting = 61833.27653047 -60211.81016652 entropy T*S EENTRO = 0.00293315 eigenvalues EBANDS = -2286.41420671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80395824 eV energy without entropy = -416.80689139 energy(sigma->0) = -416.80493596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10456 total energy-change (2. order) :-0.2612745E-01 (-0.4866677E-03) number of electron 674.0000008 magnetization 2.3005173 augmentation part 200.0876307 magnetization 2.0785482 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.534945 electrons x Angstroem Tr[quadrupol] -14411.486665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008372 eV added-field ion interaction -41.410485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17896E+00 rms(broyden)= 0.17896E+00 rms(prec ) = 0.22604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3222 21.1723 2.5681 2.5681 1.8450 1.8450 1.8270 1.4907 1.4907 0.9482 0.9482 0.7880 0.7880 0.6660 0.6660 0.6217 0.6217 0.5335 0.5335 0.3892 0.3892 0.4113 0.3623 0.1243 0.3024 0.3024 0.2519 0.2501 0.2345 0.2397 0.1954 0.1873 0.1918 0.1844 0.1717 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.23335265 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400240.61658865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16584195 PAW double counting = 61832.08096690 -60210.61882205 entropy T*S EENTRO = 0.00387557 eigenvalues EBANDS = -2306.09099867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83008569 eV energy without entropy = -416.83396127 energy(sigma->0) = -416.83137755 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11053 total energy-change (2. order) :-0.8415659E-01 (-0.6283918E-03) number of electron 674.0000008 magnetization 2.3564100 augmentation part 200.1081823 magnetization 2.1054170 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.463389 electrons x Angstroem Tr[quadrupol] -14410.907277 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006282 eV added-field ion interaction -26.193260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14993E+00 rms(broyden)= 0.14993E+00 rms(prec ) = 0.18703E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3327 21.4091 2.7829 2.7829 1.8488 1.8488 2.0376 1.4568 1.4568 1.0913 1.0913 0.8538 0.8538 0.6650 0.6650 0.6038 0.6038 0.5818 0.5818 0.5206 0.3892 0.3892 0.1243 0.3578 0.3200 0.3129 0.2959 0.2532 0.2476 0.2346 0.2386 0.1954 0.1873 0.1844 0.1716 0.1708 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.45266825 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400215.33482504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.98687455 PAW double counting = 61833.94372187 -60212.48403502 entropy T*S EENTRO = 0.00259746 eigenvalues EBANDS = -2346.49353096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91424229 eV energy without entropy = -416.91683975 energy(sigma->0) = -416.91510811 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11665 total energy-change (2. order) :-0.1376889E+00 (-0.8983530E-03) number of electron 674.0000008 magnetization 2.3051164 augmentation part 200.1284169 magnetization 2.0120279 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.352844 electrons x Angstroem Tr[quadrupol] -14409.590012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003642 eV added-field ion interaction -16.786374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12299E+00 rms(broyden)= 0.12299E+00 rms(prec ) = 0.14914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3346 21.7142 2.9348 2.9348 2.2511 1.8646 1.8646 1.4437 1.4437 1.1796 1.1796 0.8666 0.8666 0.6652 0.6652 0.6131 0.6131 0.5909 0.5909 0.5317 0.3893 0.3893 0.1243 0.3738 0.3530 0.3066 0.3066 0.2726 0.2532 0.2478 0.2345 0.2388 0.1954 0.1873 0.1844 0.1717 0.1705 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.86219387 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400181.46699437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73600475 PAW double counting = 61836.98249968 -60215.51692668 entropy T*S EENTRO = 0.00295865 eigenvalues EBANDS = -2389.66395371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05193122 eV energy without entropy = -417.05488987 energy(sigma->0) = -417.05291743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11858 total energy-change (2. order) :-0.1473334E+00 (-0.9168314E-03) number of electron 674.0000008 magnetization 2.1979743 augmentation part 200.1518366 magnetization 1.8676024 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.250128 electrons x Angstroem Tr[quadrupol] -14407.899795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001830 eV added-field ion interaction -12.645997 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82800E-01 rms(broyden)= 0.82796E-01 rms(prec ) = 0.88537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3333 21.8933 3.0098 3.0098 2.4687 1.8746 1.8746 1.4631 1.4631 1.2297 1.2297 0.8624 0.8624 0.6655 0.6655 0.6387 0.6387 0.5943 0.5943 0.5522 0.5522 0.3892 0.3892 0.1243 0.3666 0.3497 0.3034 0.3034 0.2536 0.2479 0.2479 0.2347 0.2381 0.1954 0.1873 0.1843 0.1717 0.1700 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.00438266 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400143.41043306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46295741 PAW double counting = 61841.28289395 -60219.83623209 entropy T*S EENTRO = 0.00275584 eigenvalues EBANDS = -2431.71787588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19926459 eV energy without entropy = -417.20202043 energy(sigma->0) = -417.20018320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10924 total energy-change (2. order) :-0.1378373E+00 (-0.3916204E-03) number of electron 674.0000008 magnetization 2.0104886 augmentation part 200.1680449 magnetization 1.6704402 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.180657 electrons x Angstroem Tr[quadrupol] -14406.818172 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000955 eV added-field ion interaction -8.594656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69444E-01 rms(broyden)= 0.69443E-01 rms(prec ) = 0.70775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3388 21.9691 3.2411 3.2411 2.5523 1.8835 1.8835 1.5904 1.5904 1.2392 1.2392 0.8254 0.8254 0.6654 0.6654 0.7370 0.7370 0.6025 0.6025 0.6093 0.6093 0.3893 0.3893 0.4189 0.1243 0.3513 0.3264 0.3095 0.2986 0.2533 0.2481 0.2481 0.2346 0.2373 0.1954 0.1873 0.1843 0.1717 0.1702 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.05659879 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400118.56302139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24928510 PAW double counting = 61845.95018792 -60224.54160873 entropy T*S EENTRO = 0.00265512 eigenvalues EBANDS = -2460.50348533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33710193 eV energy without entropy = -417.33975705 energy(sigma->0) = -417.33798697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11816 total energy-change (2. order) :-0.7599713E-02 (-0.6935333E-03) number of electron 674.0000008 magnetization 1.4155958 augmentation part 200.1891724 magnetization 1.0722855 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.066498 electrons x Angstroem Tr[quadrupol] -14405.178796 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000129 eV added-field ion interaction -1.774784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62123E-01 rms(broyden)= 0.62121E-01 rms(prec ) = 0.63667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 22.2114 3.8023 3.8023 2.2590 2.2590 1.8931 1.8931 1.3915 1.3339 1.3339 0.8961 0.8961 0.8297 0.8297 0.6654 0.6654 0.6400 0.6400 0.5965 0.5965 0.5661 0.3892 0.3892 0.1243 0.3636 0.3563 0.3082 0.3082 0.2954 0.2531 0.2480 0.2346 0.2419 0.2379 0.1954 0.1873 0.1843 0.1717 0.1701 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.87729666 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400081.46482411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14182276 PAW double counting = 61857.46304417 -60236.13720178 entropy T*S EENTRO = 0.00251237 eigenvalues EBANDS = -2504.23963831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34470165 eV energy without entropy = -417.34721401 energy(sigma->0) = -417.34553910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11719 total energy-change (2. order) :-0.1802264E-01 (-0.6139497E-03) number of electron 674.0000008 magnetization 0.6744539 augmentation part 200.2044155 magnetization 0.4152411 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.001498 electrons x Angstroem Tr[quadrupol] -14403.731468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.039972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52570E-01 rms(broyden)= 0.52568E-01 rms(prec ) = 0.57251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3985 22.6062 5.1573 3.4126 2.5217 2.5217 1.8929 1.8929 1.3994 1.3994 1.3002 0.9407 0.9407 0.8325 0.8325 0.6654 0.6654 0.6694 0.6420 0.6420 0.5947 0.5947 0.3892 0.3892 0.4092 0.3703 0.1243 0.3423 0.3107 0.3017 0.2883 0.2531 0.2477 0.2420 0.2347 0.2369 0.1954 0.1873 0.1843 0.1717 0.1701 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.69218192 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400051.84992847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04934067 PAW double counting = 61872.19574470 -60251.00451859 entropy T*S EENTRO = 0.00167792 eigenvalues EBANDS = -2535.45950903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36272429 eV energy without entropy = -417.36440221 energy(sigma->0) = -417.36328360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11626 total energy-change (2. order) :-0.8709272E-01 (-0.6427451E-03) number of electron 674.0000008 magnetization 0.3141824 augmentation part 200.2113512 magnetization 0.1974602 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.035210 electrons x Angstroem Tr[quadrupol] -14402.900839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000036 eV added-field ion interaction 0.939732 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33340E-01 rms(broyden)= 0.33338E-01 rms(prec ) = 0.34653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4166 22.9219 6.4447 2.7417 2.7417 2.6209 1.8927 1.8927 1.4481 1.4481 1.3114 1.0166 1.0166 0.8441 0.8441 0.8770 0.6654 0.6654 0.5944 0.5944 0.6175 0.6175 0.5286 0.3892 0.3892 0.1243 0.3813 0.3583 0.3341 0.3042 0.3042 0.2795 0.2531 0.2478 0.2415 0.2346 0.2373 0.1954 0.1873 0.1843 0.1717 0.1701 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.59190518 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400034.11306485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92458675 PAW double counting = 61878.94796422 -60257.82810980 entropy T*S EENTRO = 0.00115600 eigenvalues EBANDS = -2553.98654110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44981701 eV energy without entropy = -417.45097301 energy(sigma->0) = -417.45020235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11554 total energy-change (2. order) :-0.9195134E-01 (-0.5862995E-03) number of electron 674.0000008 magnetization 0.1998672 augmentation part 200.2133550 magnetization 0.1737791 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.043531 electrons x Angstroem Tr[quadrupol] -14402.516506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction 1.161799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29705E-01 rms(broyden)= 0.29703E-01 rms(prec ) = 0.34571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4173 23.0652 6.8842 2.7464 2.7464 2.3184 1.8933 1.8933 1.4535 1.4535 1.3802 1.3802 1.0421 1.0421 0.8491 0.8491 0.6654 0.6654 0.5966 0.5966 0.6222 0.6222 0.5444 0.5126 0.3892 0.3892 0.3773 0.1243 0.3484 0.3238 0.3052 0.3031 0.2731 0.2532 0.2478 0.2416 0.2346 0.2371 0.1954 0.1873 0.1843 0.1717 0.1701 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.81395280 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400025.79056186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83161142 PAW double counting = 61876.90880590 -60255.76689579 entropy T*S EENTRO = 0.00118522 eigenvalues EBANDS = -2562.55215264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54176835 eV energy without entropy = -417.54295357 energy(sigma->0) = -417.54216342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11575 total energy-change (2. order) :-0.6530576E-01 (-0.5257039E-03) number of electron 674.0000008 magnetization 0.0770738 augmentation part 200.2119644 magnetization 0.0859376 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.047044 electrons x Angstroem Tr[quadrupol] -14402.235613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000065 eV added-field ion interaction 1.395924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25776E-01 rms(broyden)= 0.25775E-01 rms(prec ) = 0.29776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4337 23.2044 7.4642 2.7551 2.7551 2.2508 2.2508 1.8929 1.8929 1.6297 1.3829 1.3829 1.0193 1.0193 0.8449 0.8449 0.6654 0.6654 0.5949 0.5949 0.6367 0.6367 0.6038 0.6038 0.3892 0.3892 0.4003 0.1243 0.3645 0.3423 0.3159 0.3027 0.3027 0.2711 0.2530 0.2479 0.2414 0.2346 0.2372 0.1954 0.1873 0.1843 0.1717 0.1701 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.04806868 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400021.04109314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77836290 PAW double counting = 61875.01907021 -60253.84910575 entropy T*S EENTRO = 0.00124694 eigenvalues EBANDS = -2567.57591055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60707411 eV energy without entropy = -417.60832106 energy(sigma->0) = -417.60748976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11649 total energy-change (2. order) :-0.5531123E-01 (-0.3992859E-03) number of electron 674.0000008 magnetization 0.1037678 augmentation part 200.2079678 magnetization 0.1364624 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.043158 electrons x Angstroem Tr[quadrupol] -14402.001185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 1.409385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22085E-01 rms(broyden)= 0.22084E-01 rms(prec ) = 0.23477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 23.4020 7.6970 2.9033 1.9397 1.9397 2.1385 2.1385 1.8108 1.1767 1.1767 0.8268 0.8268 0.7994 0.7994 0.6251 0.6251 0.6206 0.6206 0.5386 0.5386 0.5005 0.1252 0.3754 0.3754 0.3368 0.1650 0.1705 0.1705 0.1848 0.1894 0.1970 0.3080 0.3080 0.3028 0.3028 0.2681 0.2484 0.2415 0.2353 0.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.06154060 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400018.46400670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73926923 PAW double counting = 61874.26121522 -60253.07332548 entropy T*S EENTRO = 0.00108513 eigenvalues EBANDS = -2570.20044992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66238534 eV energy without entropy = -417.66347047 energy(sigma->0) = -417.66274705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10876 total energy-change (2. order) :-0.2146037E-01 (-0.1125955E-03) number of electron 674.0000008 magnetization -0.0036153 augmentation part 200.1963341 magnetization 0.0164762 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.031465 electrons x Angstroem Tr[quadrupol] -14401.980570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 1.027531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16355E-01 rms(broyden)= 0.16353E-01 rms(prec ) = 0.17328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 23.5161 9.0236 2.8656 1.9094 1.9094 2.2073 2.2073 1.6440 1.2667 1.2667 0.9966 0.8215 0.8215 0.7643 0.6254 0.6254 0.6274 0.6274 0.5861 0.5861 0.4949 0.1251 0.3881 0.3794 0.3601 0.3162 0.3162 0.3026 0.3026 0.1650 0.1705 0.1705 0.1848 0.1893 0.1970 0.2739 0.2353 0.2374 0.2407 0.2502 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.67971193 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400020.97256012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73945870 PAW double counting = 61867.61818336 -60246.34363725 entropy T*S EENTRO = 0.00125649 eigenvalues EBANDS = -2567.41854542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68384571 eV energy without entropy = -417.68510220 energy(sigma->0) = -417.68426454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11077 total energy-change (2. order) :-0.3789635E-01 (-0.1008207E-03) number of electron 674.0000008 magnetization -0.1018711 augmentation part 200.1948784 magnetization -0.0710754 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.041062 electrons x Angstroem Tr[quadrupol] -14401.792756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 2.811090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11253E-01 rms(broyden)= 0.11253E-01 rms(prec ) = 0.12380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4918 23.6831 9.8913 2.8887 2.3104 2.3104 1.8995 1.8995 1.4582 1.4582 1.3122 1.3122 0.8203 0.8203 0.7318 0.7318 0.6243 0.6243 0.6751 0.6042 0.6042 0.4789 0.4789 0.1277 0.3911 0.3741 0.3535 0.3207 0.3036 0.3036 0.3049 0.1650 0.1705 0.1705 0.1848 0.1897 0.1973 0.2740 0.2483 0.2463 0.2353 0.2411 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.46325034 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400017.51055500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69877695 PAW double counting = 61868.52662145 -60247.25555508 entropy T*S EENTRO = 0.00115913 eigenvalues EBANDS = -2572.65772643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72174206 eV energy without entropy = -417.72290119 energy(sigma->0) = -417.72212843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11205 total energy-change (2. order) :-0.4208232E-01 (-0.7160451E-04) number of electron 674.0000008 magnetization -0.1259790 augmentation part 200.1933087 magnetization -0.0876579 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.024173 electrons x Angstroem Tr[quadrupol] -14401.731866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 1.294243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14281E-01 rms(broyden)= 0.14280E-01 rms(prec ) = 0.19400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4879 23.7151 10.2123 2.8854 2.3595 2.3595 1.9040 1.9040 1.6356 1.6356 1.3061 1.3061 0.8195 0.8195 0.7866 0.7866 0.6291 0.6291 0.6452 0.6452 0.5437 0.5259 0.5259 0.1262 0.3805 0.3805 0.3914 0.3508 0.3195 0.2985 0.2985 0.2998 0.1650 0.1701 0.1701 0.1846 0.1890 0.1963 0.2735 0.2484 0.2359 0.2427 0.2377 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94643521 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400017.50775317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65756006 PAW double counting = 61867.38008451 -60246.11243519 entropy T*S EENTRO = 0.00118985 eigenvalues EBANDS = -2571.14119223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76382438 eV energy without entropy = -417.76501423 energy(sigma->0) = -417.76422099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10475 total energy-change (2. order) :-0.3123295E-01 (-0.2834110E-04) number of electron 674.0000008 magnetization -0.0925682 augmentation part 200.1945261 magnetization -0.0505783 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.014688 electrons x Angstroem Tr[quadrupol] -14401.767795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 1.137032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13800E-01 rms(broyden)= 0.13800E-01 rms(prec ) = 0.19316E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4936 23.6447 10.7283 2.8425 2.4900 2.4900 1.9189 1.9189 1.7499 1.7499 1.3460 1.3460 0.8155 0.8155 0.8679 0.8679 0.6905 0.6905 0.6182 0.6182 0.5899 0.5899 0.4713 0.4402 0.4402 0.3911 0.1323 0.3570 0.3456 0.1650 0.1701 0.1701 0.1847 0.1896 0.1974 0.3170 0.2993 0.2993 0.2818 0.2723 0.2485 0.2427 0.2357 0.2378 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.78923515 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400018.61419065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.62736388 PAW double counting = 61866.74374379 -60245.48581099 entropy T*S EENTRO = 0.00121345 eigenvalues EBANDS = -2569.86889855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79505733 eV energy without entropy = -417.79627078 energy(sigma->0) = -417.79546181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11304 total energy-change (2. order) :-0.3380812E-01 (-0.3732466E-04) number of electron 674.0000008 magnetization 0.0419239 augmentation part 200.1952039 magnetization 0.0766688 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.004102 electrons x Angstroem Tr[quadrupol] -14401.793202 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.354214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11734E-01 rms(broyden)= 0.11734E-01 rms(prec ) = 0.16259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4370 21.3607 8.7451 2.4928 2.2966 2.2966 1.8970 1.8970 1.5281 1.3044 1.3044 0.9710 0.7777 0.7777 0.8398 0.7707 0.6826 0.5652 0.5652 0.5957 0.5427 0.4720 0.1066 0.3949 0.3806 0.3570 0.1649 0.1700 0.1707 0.1870 0.1967 0.2132 0.3164 0.3086 0.2959 0.2870 0.2754 0.2483 0.2437 0.2407 0.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.00642347 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400019.83625964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59462995 PAW double counting = 61866.41724126 -60245.16738601 entropy T*S EENTRO = 0.00128305 eigenvalues EBANDS = -2567.85708412 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82886545 eV energy without entropy = -417.83014850 energy(sigma->0) = -417.82929314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11109 total energy-change (2. order) : 0.5436766E-02 (-0.2581636E-04) number of electron 674.0000008 magnetization -0.0020300 augmentation part 200.1935230 magnetization 0.0039953 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.006534 electrons x Angstroem Tr[quadrupol] -14401.897755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.447322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12788E-01 rms(broyden)= 0.12787E-01 rms(prec ) = 0.16225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4390 21.3525 9.5333 2.4912 2.4112 2.4112 1.8744 1.8744 1.7252 1.3350 1.3350 0.9094 0.9094 0.7443 0.7443 0.7707 0.6854 0.5756 0.5756 0.5921 0.5231 0.0706 0.4463 0.4463 0.3809 0.3720 0.3629 0.1649 0.1699 0.1709 0.1857 0.1961 0.2134 0.3116 0.3116 0.2954 0.2845 0.2749 0.2478 0.2426 0.2399 0.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.09953066 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400021.88633226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60553824 PAW double counting = 61867.21980936 -60245.96560355 entropy T*S EENTRO = 0.00123475 eigenvalues EBANDS = -2565.90989247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82342869 eV energy without entropy = -417.82466343 energy(sigma->0) = -417.82384027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10300 total energy-change (2. order) :-0.1665553E-01 (-0.1391968E-04) number of electron 674.0000008 magnetization -0.0348873 augmentation part 200.1938014 magnetization -0.0271810 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.005212 electrons x Angstroem Tr[quadrupol] -14401.942532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.356813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65889E-02 rms(broyden)= 0.65887E-02 rms(prec ) = 0.83034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4475 21.3618 10.0101 2.6171 2.6171 1.9095 1.9095 2.2635 1.8584 1.3729 1.3729 0.9124 0.9124 0.7495 0.7495 0.7628 0.7628 0.7700 0.6634 0.6020 0.5110 0.5110 0.0687 0.4988 0.3859 0.3859 0.3715 0.1649 0.1699 0.1708 0.1860 0.1959 0.2143 0.3402 0.3115 0.3115 0.2967 0.2816 0.2745 0.2478 0.2426 0.2399 0.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.29539560 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400023.26980940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58952216 PAW double counting = 61866.43251668 -60245.18555953 entropy T*S EENTRO = 0.00124076 eigenvalues EBANDS = -2563.71567707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84008421 eV energy without entropy = -417.84132497 energy(sigma->0) = -417.84049780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9554 total energy-change (2. order) :-0.6508962E-02 (-0.1212200E-04) number of electron 674.0000008 magnetization -0.0125263 augmentation part 200.1953863 magnetization -0.0005945 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.013183 electrons x Angstroem Tr[quadrupol] -14401.972634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -1.020529 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43024E-02 rms(broyden)= 0.43021E-02 rms(prec ) = 0.48850E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4508 21.3184 10.5907 2.7513 2.7513 1.8609 1.8609 2.2049 1.8799 1.3354 1.3354 1.3690 0.9206 0.9206 0.7514 0.7514 0.7797 0.6880 0.6880 0.5260 0.5260 0.5908 0.0732 0.4817 0.4437 0.3904 0.3839 0.3590 0.1698 0.1709 0.1649 0.1863 0.1959 0.2128 0.3199 0.3087 0.3087 0.2941 0.2478 0.2381 0.2397 0.2426 0.2741 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.63167543 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400024.15622063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58174490 PAW double counting = 61865.55381329 -60244.31138268 entropy T*S EENTRO = 0.00126204 eigenvalues EBANDS = -2562.15977213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84659317 eV energy without entropy = -417.84785522 energy(sigma->0) = -417.84701386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.2467920E-02 (-0.6729030E-05) number of electron 674.0000008 magnetization 0.0043733 augmentation part 200.1953610 magnetization 0.0111782 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.017122 electrons x Angstroem Tr[quadrupol] -14401.993696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -1.529787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24032E-02 rms(broyden)= 0.24028E-02 rms(prec ) = 0.27616E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4494 21.2312 10.9376 2.8531 2.8531 1.8491 1.8491 2.2118 1.8251 1.8251 1.3427 1.3427 0.9390 0.9390 0.7610 0.7610 0.7774 0.6723 0.6723 0.5210 0.5210 0.6212 0.5689 0.4975 0.0774 0.3965 0.3835 0.3708 0.3492 0.1649 0.1698 0.1709 0.1864 0.1959 0.2128 0.3113 0.3113 0.2965 0.2919 0.2479 0.2381 0.2396 0.2427 0.2684 0.2750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.12241415 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400024.97060837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58018813 PAW double counting = 61865.38709806 -60244.14408322 entropy T*S EENTRO = 0.00127491 eigenvalues EBANDS = -2560.83763134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84906109 eV energy without entropy = -417.85033601 energy(sigma->0) = -417.84948607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7554 total energy-change (2. order) :-0.6881423E-03 (-0.2500634E-05) number of electron 674.0000008 magnetization 0.0037379 augmentation part 200.1945623 magnetization 0.0060494 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.019700 electrons x Angstroem Tr[quadrupol] -14402.012922 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -1.877699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15803E-02 rms(broyden)= 0.15799E-02 rms(prec ) = 0.17008E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2806 12.7941 10.8967 2.7322 2.7322 1.6696 1.6696 1.9478 1.9478 1.5998 1.2839 0.8276 0.8018 0.8018 0.6748 0.6748 0.7337 0.5851 0.5099 0.5099 0.0731 0.5000 0.5000 0.3926 0.3649 0.3649 0.1648 0.1696 0.1712 0.1866 0.2004 0.3364 0.3140 0.3023 0.2868 0.2750 0.2613 0.2491 0.2385 0.2397 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.77449938 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400025.72900694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58132565 PAW double counting = 61865.50468734 -60244.25936881 entropy T*S EENTRO = 0.00125728 eigenvalues EBANDS = -2559.73542971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84974924 eV energy without entropy = -417.85100651 energy(sigma->0) = -417.85016833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7115 total energy-change (2. order) :-0.6181119E-03 (-0.1848684E-05) number of electron 674.0000008 magnetization -0.0009205 augmentation part 200.1940579 magnetization 0.0002044 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.022754 electrons x Angstroem Tr[quadrupol] -14402.035041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -2.236594 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14360E-02 rms(broyden)= 0.14356E-02 rms(prec ) = 0.18558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 12.9319 11.0567 3.2667 2.4293 1.6753 1.6753 2.0341 1.8716 1.8716 1.4150 0.8565 0.8565 0.8761 0.6757 0.6757 0.7973 0.5163 0.5163 0.5795 0.5795 0.5226 0.0733 0.4010 0.3812 0.3546 0.3546 0.1648 0.1712 0.1696 0.1866 0.1999 0.3161 0.3078 0.3004 0.2774 0.2744 0.2496 0.2496 0.2384 0.2399 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.41560074 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400026.42663253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58184480 PAW double counting = 61865.47063337 -60244.22361606 entropy T*S EENTRO = 0.00125738 eigenvalues EBANDS = -2558.68174163 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85036735 eV energy without entropy = -417.85162473 energy(sigma->0) = -417.85078648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7027 total energy-change (2. order) :-0.6582274E-03 (-0.1796400E-05) number of electron 674.0000008 magnetization -0.0028711 augmentation part 200.1941405 magnetization -0.0014503 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.025184 electrons x Angstroem Tr[quadrupol] -14402.052188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -2.475495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14851E-02 rms(broyden)= 0.14848E-02 rms(prec ) = 0.20637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2960 13.0366 11.3738 3.4658 1.6897 1.6897 2.4569 2.0540 1.9267 1.9267 1.5428 0.9080 0.9080 0.8716 0.6792 0.6792 0.7644 0.6894 0.5501 0.5501 0.5639 0.0733 0.5144 0.4769 0.3876 0.3792 0.3572 0.3462 0.1648 0.1711 0.1696 0.1866 0.1998 0.3148 0.3043 0.2970 0.2770 0.2732 0.2490 0.2459 0.2384 0.2393 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.17669580 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400026.84035639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58148576 PAW double counting = 61865.36026957 -60244.11218318 entropy T*S EENTRO = 0.00125888 eigenvalues EBANDS = -2558.03048261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85102558 eV energy without entropy = -417.85228446 energy(sigma->0) = -417.85144520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5501 total energy-change (2. order) :-0.3274548E-03 (-0.6155042E-06) number of electron 674.0000008 magnetization -0.0088447 augmentation part 200.1942260 magnetization -0.0072886 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.026287 electrons x Angstroem Tr[quadrupol] -14402.066801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -2.505470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88027E-03 rms(broyden)= 0.87979E-03 rms(prec ) = 0.11464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 13.4626 11.2589 3.5474 1.6708 1.6708 2.4216 2.0933 1.9597 1.9597 1.6108 0.9612 0.9612 0.8651 0.6953 0.6953 0.7916 0.7916 0.0736 0.5487 0.5487 0.5479 0.5253 0.5253 0.3900 0.3860 0.1648 0.1710 0.1695 0.1864 0.1996 0.3583 0.3462 0.3153 0.3086 0.2963 0.2963 0.2758 0.2731 0.2490 0.2384 0.2395 0.2411 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.14671953 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400027.06240037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58132263 PAW double counting = 61865.32371414 -60244.07532634 entropy T*S EENTRO = 0.00126719 eigenvalues EBANDS = -2557.77893640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85135303 eV energy without entropy = -417.85262022 energy(sigma->0) = -417.85177543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4901 total energy-change (2. order) :-0.1430383E-03 (-0.2958638E-06) number of electron 674.0000008 magnetization -0.0038312 augmentation part 200.1943606 magnetization -0.0013069 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.027105 electrons x Angstroem Tr[quadrupol] -14402.078530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -2.583419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50034E-03 rms(broyden)= 0.49949E-03 rms(prec ) = 0.53834E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2933 13.4372 11.2594 3.9523 2.3689 2.3689 1.7097 1.7097 1.9537 1.9537 1.5849 0.9736 0.9736 0.9694 0.7882 0.7882 0.6873 0.6873 0.6696 0.5753 0.5753 0.5031 0.5031 0.5063 0.0726 0.3887 0.3742 0.3634 0.3452 0.1648 0.1712 0.1696 0.1866 0.1984 0.3147 0.3041 0.2980 0.2940 0.2762 0.2729 0.2491 0.2383 0.2403 0.2403 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.06876879 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400027.29102490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58123906 PAW double counting = 61865.30193140 -60244.05395147 entropy T*S EENTRO = 0.00126644 eigenvalues EBANDS = -2557.47201197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85149607 eV energy without entropy = -417.85276251 energy(sigma->0) = -417.85191822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4406 total energy-change (2. order) :-0.2636405E-04 (-0.2016191E-06) number of electron 674.0000008 magnetization -0.0030529 augmentation part 200.1942893 magnetization -0.0018463 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.028036 electrons x Angstroem Tr[quadrupol] -14402.124482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -1.919311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50744E-03 rms(broyden)= 0.50664E-03 rms(prec ) = 0.66562E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3172 11.8902 11.8902 4.2209 2.3804 2.3804 2.1550 1.7883 0.9716 0.9716 1.2361 1.1784 0.8706 0.8706 0.6340 0.6340 0.6756 0.6756 0.6217 0.6217 0.0666 0.5154 0.5154 0.4198 0.3892 0.3655 0.1650 0.1701 0.1873 0.1907 0.3361 0.3193 0.3036 0.2969 0.2576 0.2478 0.2390 0.2390 0.2408 0.2774 0.2774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.73287600 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400027.52132732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58169215 PAW double counting = 61865.34381528 -60244.09530447 entropy T*S EENTRO = 0.00126582 eigenvalues EBANDS = -2557.90682648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85152243 eV energy without entropy = -417.85278825 energy(sigma->0) = -417.85194437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3733 total energy-change (2. order) :-0.1441412E-04 (-0.9026063E-07) number of electron 674.0000008 magnetization -0.0012700 augmentation part 200.1943184 magnetization -0.0002671 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.028350 electrons x Angstroem Tr[quadrupol] -14402.151248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -1.602497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21588E-03 rms(broyden)= 0.21399E-03 rms(prec ) = 0.24851E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3133 11.9319 11.9319 4.5226 2.3899 2.3899 2.1476 1.7763 1.2916 1.2916 0.9598 0.9598 0.9404 0.8708 0.7060 0.7060 0.5963 0.5963 0.6544 0.6544 0.0677 0.5549 0.5059 0.5059 0.4232 0.3842 0.3567 0.1650 0.1701 0.1861 0.1911 0.3295 0.3190 0.3041 0.2968 0.2319 0.2523 0.2399 0.2399 0.2475 0.2772 0.2772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.04968887 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400027.72452084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58197609 PAW double counting = 61865.36888772 -60244.12058114 entropy T*S EENTRO = 0.00126555 eigenvalues EBANDS = -2558.02053968 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85153685 eV energy without entropy = -417.85280240 energy(sigma->0) = -417.85195870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3222 total energy-change (2. order) :-0.1646286E-04 (-0.5316018E-07) number of electron 674.0000008 magnetization 0.0002283 augmentation part 200.1942990 magnetization 0.0008905 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.028673 electrons x Angstroem Tr[quadrupol] -14402.162746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -1.535180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22000E-03 rms(broyden)= 0.21819E-03 rms(prec ) = 0.26499E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3134 12.0130 12.0130 4.7122 2.4358 2.4358 2.1578 1.6043 1.6043 1.5123 0.9832 0.9832 0.9513 0.8509 0.7336 0.7336 0.6167 0.6167 0.6598 0.6598 0.0684 0.5359 0.5359 0.5260 0.4666 0.3846 0.1650 0.1701 0.1861 0.1900 0.3648 0.3448 0.2174 0.3209 0.2393 0.2393 0.2448 0.2512 0.3041 0.2981 0.2836 0.2740 0.2769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.11700523 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400027.87371769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58224336 PAW double counting = 61865.36736583 -60244.11902140 entropy T*S EENTRO = 0.00126491 eigenvalues EBANDS = -2557.93898013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85155331 eV energy without entropy = -417.85281822 energy(sigma->0) = -417.85197495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3172 total energy-change (2. order) :-0.2605986E-04 (-0.5002676E-07) number of electron 674.0000008 magnetization -0.0010886 augmentation part 200.1942656 magnetization -0.0008128 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.029045 electrons x Angstroem Tr[quadrupol] -14402.163909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -1.641756 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17121E-03 rms(broyden)= 0.16887E-03 rms(prec ) = 0.19600E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 12.2424 12.2424 4.7592 2.4743 2.4743 2.1507 1.8389 1.8389 1.3388 1.0058 1.0058 1.0716 0.8314 0.8314 0.6245 0.6245 0.7097 0.7097 0.6340 0.6340 0.0691 0.5487 0.5380 0.4859 0.3914 0.3830 0.3577 0.1650 0.1701 0.1900 0.1881 0.1828 0.3287 0.3179 0.3041 0.2951 0.2330 0.2413 0.2425 0.2506 0.2506 0.2777 0.2769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.01042872 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400027.99030522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58244671 PAW double counting = 61865.37256898 -60244.12422071 entropy T*S EENTRO = 0.00126773 eigenvalues EBANDS = -2557.71605216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85157937 eV energy without entropy = -417.85284710 energy(sigma->0) = -417.85200195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3143 total energy-change (2. order) :-0.5385101E-04 (-0.4831689E-07) number of electron 674.0000008 magnetization -0.0010940 augmentation part 200.1942757 magnetization -0.0006232 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.029430 electrons x Angstroem Tr[quadrupol] -14402.158379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -1.839182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29268E-03 rms(broyden)= 0.29132E-03 rms(prec ) = 0.41865E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3234 12.2679 12.2679 4.9398 2.6014 2.6014 2.1502 1.9321 1.9321 1.3412 1.3412 1.0013 1.0013 0.8415 0.6274 0.6274 0.7413 0.7413 0.7131 0.7131 0.6804 0.5670 0.5670 0.0664 0.4750 0.4750 0.3851 0.3851 0.1650 0.1701 0.1753 0.1877 0.1895 0.3567 0.3270 0.3178 0.2235 0.3041 0.2949 0.2515 0.2416 0.2417 0.2459 0.2778 0.2763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.81300207 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400028.05860592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58245037 PAW double counting = 61865.34684210 -60244.09851800 entropy T*S EENTRO = 0.00126436 eigenvalues EBANDS = -2557.45035480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85163322 eV energy without entropy = -417.85289759 energy(sigma->0) = -417.85205468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3087 total energy-change (2. order) :-0.2958057E-04 (-0.4418773E-07) number of electron 674.0000008 magnetization -0.0002906 augmentation part 200.1942850 magnetization 0.0001206 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.029653 electrons x Angstroem Tr[quadrupol] -14402.151718 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -2.030051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20114E-03 rms(broyden)= 0.19916E-03 rms(prec ) = 0.29238E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1079 10.1940 4.7363 3.6313 3.1316 2.3389 2.0420 1.5718 1.5718 1.5020 1.1148 0.9157 0.8840 0.8432 0.7642 0.6896 0.6896 0.6720 0.6625 0.0497 0.5360 0.4517 0.4650 0.3995 0.3717 0.1650 0.1701 0.1750 0.1945 0.3513 0.3422 0.3254 0.3093 0.3009 0.2186 0.2795 0.2763 0.2352 0.2534 0.2455 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.62213346 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400028.10270039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58244447 PAW double counting = 61865.34418265 -60244.09590608 entropy T*S EENTRO = 0.00126581 eigenvalues EBANDS = -2557.21536931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85166280 eV energy without entropy = -417.85292861 energy(sigma->0) = -417.85208474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2824 total energy-change (2. order) :-0.7299277E-05 (-0.2549185E-07) number of electron 674.0000008 magnetization -0.0002906 augmentation part 200.1942850 magnetization 0.0001206 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.029332 electrons x Angstroem Tr[quadrupol] -14402.203602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -1.045397 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.60678759 Ewald energy TEWEN = 350138.06165328 -Hartree energ DENC = -400028.15519343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58250241 PAW double counting = 61865.34518034 -60244.09696735 entropy T*S EENTRO = 0.00126813 eigenvalues EBANDS = -2558.14753438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85167010 eV energy without entropy = -417.85293823 energy(sigma->0) = -417.85209281 -------------------------------------------------------------------------------------------------------- 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 -73.8910 2 -73.8864 3 -73.8942 4 -73.8806 5 -73.8953 6 -73.8692 7 -73.8877 8 -73.8944 9 -73.8667 10 -73.8847 11 -73.8822 12 -73.8835 13 -73.8707 14 -73.8768 15 -73.8874 16 -73.8779 17 -74.3983 18 -74.3968 19 -74.4047 20 -74.3907 21 -74.3937 22 -74.3946 23 -74.3958 24 -74.3762 25 -74.4029 26 -74.4083 27 -74.3894 28 -74.3760 29 -74.4129 30 -74.4008 31 -74.3706 32 -74.4075 33 -74.3936 34 -74.3693 35 -74.4106 36 -74.3863 37 -74.3756 38 -74.3858 39 -74.3857 40 -74.3796 41 -74.3915 42 -74.4012 43 -74.4021 44 -74.3870 45 -74.3874 46 -74.3917 47 -74.3903 48 -74.3776 49 -73.9821 50 -73.8467 51 -74.0997 52 -73.8588 53 -73.8767 54 -73.8907 55 -73.8726 56 -73.8990 57 -73.8527 58 -73.8670 59 -73.8830 60 -73.8919 61 -73.9014 62 -73.8799 63 -73.9085 64 -73.8965 65 -40.9660 66 -40.8283 67 -40.0174 68 -40.5152 69 -77.5134 70 -77.0111 71 -76.3998 72 -76.3762 73 -94.6277 E-fermi : -0.2258 XC(G=0): -5.1610 alpha+bet : -5.3854 Fermi energy: -0.2257600024 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2852 1.00000 2 -22.0781 1.00000 3 -21.4244 1.00000 4 -20.8522 1.00000 5 -10.2952 1.00000 6 -9.8248 1.00000 7 -9.6999 1.00000 8 -9.3347 1.00000 9 -8.4734 1.00000 10 -7.9932 1.00000 11 -7.9891 1.00000 12 -7.9846 1.00000 13 -7.9830 1.00000 14 -7.9784 1.00000 15 -7.9760 1.00000 16 -7.3768 1.00000 17 -7.3090 1.00000 18 -7.2482 1.00000 19 -7.0574 1.00000 20 -7.0533 1.00000 21 -7.0514 1.00000 22 -6.9258 1.00000 23 -6.9124 1.00000 24 -6.9102 1.00000 25 -6.9089 1.00000 26 -6.9032 1.00000 27 -6.9002 1.00000 28 -6.8973 1.00000 29 -6.8953 1.00000 30 -6.8942 1.00000 31 -6.5735 1.00000 32 -6.4567 1.00000 33 -6.4499 1.00000 34 -6.4475 1.00000 35 -6.4461 1.00000 36 -6.4019 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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) -37.64085 E6 (eV) : -19.8937 E8 (eV) : -17.7471 % 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 385827.12695385049.73615************ -274.35398 186.58261 155.26231 Hartree396001.07705395379.71525************ -135.47455 140.77890 174.15347 E(xc) -2990.56943 -2991.12020 -3010.42850 -0.54580 0.16427 -0.17659 Local ************************799900.65249 384.19493 -322.71338 -334.63607 n-local 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-.170E+01 -.144E-03 -.125E-03 -.422E-02 ----------------------------------------------------------------------------------------------- -.276E+02 0.481E+01 0.169E+02 0.242E-12 -.256E-12 -.150E-10 0.276E+02 -.481E+01 -.179E+02 -.127E-02 -.774E-03 0.100E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05619 6.38912 29.05025 -0.000663 0.000975 -0.062311 9.67136 8.78783 29.04769 0.001238 -0.003128 -0.057242 8.28659 6.38957 29.04913 0.000411 -0.000030 -0.070295 6.89946 8.79015 29.04421 -0.000104 -0.000512 -0.072900 12.44331 3.98762 0.00531 -0.002251 -0.001848 -0.057418 11.05741 1.58882 29.04976 -0.007025 -0.002667 -0.071468 9.67215 3.98723 29.04717 -0.000695 -0.002585 -0.072850 2.74286 1.58913 0.00718 -0.002698 -0.001413 -0.058217 15.21326 8.79033 29.04416 0.000634 0.007261 -0.067848 13.82723 6.38837 29.05184 -0.000787 0.005525 -0.060778 12.44254 8.78840 29.04678 0.000392 0.000071 -0.069224 5.51276 6.38929 29.04794 0.003208 0.002252 -0.065616 8.28618 1.58614 29.04864 0.006933 -0.001778 -0.072302 6.89928 3.98667 29.04764 0.004692 -0.000512 -0.059191 5.51274 1.58647 0.00371 0.004712 -0.003253 -0.060713 4.12620 3.98681 0.00530 0.001398 -0.000532 -0.069898 12.44328 7.18590 2.28459 -0.001734 -0.006125 0.065625 11.05974 4.78708 2.28574 0.004475 0.006401 0.056421 9.67302 7.18677 2.28705 0.000887 0.000849 0.069152 13.83272 4.78532 2.29802 0.019848 -0.012305 0.102474 11.05713 9.58677 2.28569 -0.007879 -0.000291 0.064062 4.13061 2.39030 2.30381 -0.009024 0.019819 0.087697 8.28900 9.58940 2.28329 0.007784 0.001625 0.059381 12.45397 2.39149 2.29799 0.026550 0.015083 0.081451 8.28702 4.78575 2.27767 0.007173 0.011505 0.049578 6.90106 7.18906 2.27721 0.008019 0.003155 0.055203 5.51387 4.78622 2.28482 -0.022827 -0.007349 0.086077 15.21458 7.18561 2.27893 0.002482 -0.020861 0.070289 9.67492 2.38714 2.28434 0.008208 -0.008767 0.056886 13.82914 9.58945 2.28333 0.009125 0.008029 0.054032 6.89627 2.38784 2.28491 -0.018727 0.007217 0.063708 16.60347 9.59294 2.27848 0.000043 0.006642 0.053779 5.50535 3.18876 4.55990 -0.017112 -0.004128 -0.028823 4.13045 5.58368 4.55600 0.000324 0.006389 -0.016522 2.75913 3.19278 4.59147 0.009876 0.011014 0.004607 12.44264 5.58357 4.54945 0.001241 0.002770 0.002337 6.90229 0.78618 4.54367 0.003799 0.007802 -0.004300 11.06139 7.98454 4.54453 0.003935 0.008359 -0.004865 4.12805 0.78036 4.55171 0.000816 0.007918 0.001492 13.83393 7.98968 4.53492 0.002183 0.003449 0.000983 9.67486 5.57945 4.54374 0.004023 0.005417 -0.014299 8.29143 3.17727 4.52864 -0.004167 0.011397 0.006961 6.90695 5.59218 4.52609 -0.003943 -0.001787 0.006580 11.06683 3.18005 4.54313 -0.005619 0.008200 0.001900 8.28605 7.98937 4.53859 0.001500 0.005299 -0.005267 1.36096 0.79013 4.54476 -0.004597 0.002672 -0.004349 5.51372 7.99692 4.52431 -0.003359 -0.001376 0.002344 9.67639 0.78659 4.54613 -0.000781 0.004317 -0.004935 6.90741 3.98109 6.78058 0.016036 -0.000180 -0.067553 5.51646 1.56233 6.84413 0.000467 0.020788 -0.006994 4.10728 3.98935 6.91082 0.017383 -0.008078 -0.008567 8.29010 1.57530 6.85201 -0.005076 0.025998 -0.005780 5.52621 6.41163 6.80871 0.001751 -0.010036 0.011284 15.21752 8.78801 6.84368 -0.001786 0.008430 -0.015971 13.81648 6.40360 6.83458 -0.000617 0.001937 -0.001516 12.44506 8.78234 6.84619 0.001077 0.007912 -0.012566 2.73719 1.56510 6.85890 -0.002941 0.005633 -0.007570 12.42355 3.98400 6.85715 0.000380 0.004317 -0.012682 11.05886 1.57952 6.85148 -0.011999 0.007187 -0.013538 9.68153 3.98002 6.84100 -0.039716 0.014193 0.010046 9.67420 8.77825 6.84931 -0.003825 0.004493 -0.016753 8.29893 6.39034 6.84213 -0.026986 -0.025968 0.019712 6.90447 8.78478 6.84077 -0.004687 -0.000622 -0.016115 11.05636 6.38372 6.85087 -0.005592 0.008934 -0.016593 7.62417 3.48185 9.31649 0.075446 -0.169555 -0.111710 7.51992 5.01897 9.15161 0.124826 0.223142 -0.105803 5.27805 4.31385 9.33790 0.105144 -0.033576 0.006722 4.05034 5.28734 9.26865 -0.059165 0.093042 0.015266 7.03173 4.23957 9.49557 -0.232303 -0.098317 0.025455 4.29532 4.34304 9.21245 -0.156707 -0.239579 -0.116890 8.67963 4.33584 11.74716 0.688239 0.215925 0.128658 6.54906 5.58963 12.15369 0.174888 0.120865 -0.034717 7.25943 4.33838 11.98116 -0.686151 -0.277048 0.382786 ----------------------------------------------------------------------------------- total drift: -0.000089 0.000201 0.005576 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4925236205 eV energy without entropy= -455.4937917537 energy(sigma->0) = -455.49294633 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.795 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 0.215 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 7.794 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 7.836 33 0.366 0.274 7.195 7.835 34 0.365 0.272 7.198 7.835 35 0.366 0.273 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 7.835 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 0.274 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 0.228 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 1.160 0.630 0.353 2.143 66 1.155 0.636 0.351 2.141 67 1.149 0.685 0.343 2.177 68 1.171 0.628 0.351 2.150 69 0.147 0.642 0.000 0.790 70 0.147 0.639 0.000 0.786 71 0.155 0.625 0.000 0.780 72 0.155 0.623 0.000 0.778 73 0.521 0.697 0.115 1.333 -------------------------------------------------- tot 29.45 21.45 462.35 513.25 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): 6098.590 User time (sec): 4823.144 System time (sec): 1275.446 Elapsed time (sec): 6111.698 Maximum memory used (kb): 220944. Average memory used (kb): N/A Minor page faults: 486389 Major page faults: 9 Voluntary context switches: 3583