vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.25 03:54:39 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 2.80 2 0.415 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.80 19 2.80 3 0.415 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79 19 2.80 4 0.165 0.915 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.79 26 2.79 23 2.80 5 0.915 0.415 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.915 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.79 24 2.81 7 0.665 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80 18 2.80 8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.79 22 2.80 9 0.914 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.80 32 2.80 28 2.80 10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79 20 2.81 11 0.665 0.915 1.000- 10 2.77 9 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80 17 2.80 12 0.165 0.665 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.80 13 0.665 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.80 31 2.80 14 0.415 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.79 27 2.80 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 2.80 22 2.80 17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.77 30 2.77 10 2.79 1 2.79 11 2.80 18 0.748 0.499 0.079- 41 2.76 36 2.77 17 2.77 44 2.77 29 2.77 19 2.77 24 2.77 25 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.749 0.079- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.79 3 2.80 2 2.80 20 0.999 0.498 0.079- 24 2.76 36 2.76 34 2.76 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.80 5 2.80 10 2.81 21 0.498 0.998 0.079- 23 2.77 38 2.77 37 2.77 19 2.77 39 2.77 31 2.77 30 2.77 17 2.77 22 2.77 15 2.79 2 2.80 11 2.80 22 0.248 0.249 0.079- 33 2.76 24 2.76 39 2.76 31 2.77 20 2.77 27 2.77 23 2.77 21 2.77 35 2.78 16 2.80 8 2.80 15 2.80 23 0.248 0.999 0.079- 45 2.76 21 2.77 46 2.77 24 2.77 39 2.77 32 2.77 19 2.77 26 2.77 22 2.77 8 2.79 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 2.80 35 2.80 6 2.81 25 0.498 0.498 0.078- 43 2.76 42 2.77 29 2.77 41 2.77 19 2.77 31 2.77 18 2.77 27 2.77 26 2.77 7 2.79 14 2.79 3 2.79 26 0.248 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.77 32 2.77 27 2.78 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 34 2.77 26 2.78 33 2.78 16 2.79 14 2.80 12 2.80 28 0.998 0.748 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 10 2.79 12 2.79 9 2.80 29 0.748 0.249 0.079- 42 2.75 32 2.77 44 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78 24 2.78 6 2.79 7 2.80 13 2.80 30 0.748 0.999 0.079- 40 2.76 37 2.77 29 2.77 48 2.77 21 2.77 31 2.77 32 2.77 17 2.77 28 2.78 13 2.79 11 2.80 9 2.80 31 0.498 0.249 0.079- 42 2.76 22 2.77 37 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.79 14 2.79 13 2.80 32 0.998 0.999 0.078- 47 2.75 29 2.77 48 2.77 23 2.77 46 2.77 30 2.77 26 2.77 24 2.78 28 2.78 6 2.79 4 2.79 9 2.80 33 0.330 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78 43 2.78 42 2.79 50 2.80 51 2.85 34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.76 27 2.77 36 2.77 40 2.78 43 2.78 53 2.78 47 2.78 28 2.78 55 2.80 51 2.84 35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 58 2.79 20 2.79 57 2.79 51 2.80 24 2.80 36 0.832 0.582 0.157- 20 2.76 41 2.77 18 2.77 44 2.77 38 2.77 35 2.77 17 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.81 37 0.582 0.082 0.156- 42 2.77 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 48 2.77 39 2.77 33 2.78 50 2.80 52 2.81 56 2.81 38 0.582 0.832 0.156- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.332 0.081 0.157- 22 2.76 45 2.76 46 2.77 23 2.77 38 2.77 21 2.77 33 2.77 35 2.77 37 2.77 50 2.79 61 2.80 57 2.81 40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 54 2.81 56 2.81 41 0.582 0.581 0.156- 18 2.76 36 2.77 43 2.77 19 2.77 25 2.77 42 2.77 44 2.77 38 2.78 45 2.78 60 2.80 62 2.80 64 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 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 29 2.77 48 2.77 36 2.77 18 2.77 41 2.77 42 2.78 35 2.78 58 2.80 60 2.80 59 2.81 45 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.76 43 2.77 26 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 62 2.81 61 2.81 46 0.082 0.082 0.156- 24 2.76 44 2.76 39 2.77 23 2.77 47 2.77 45 2.77 48 2.77 32 2.77 35 2.78 57 2.80 63 2.80 59 2.81 47 0.081 0.833 0.156- 32 2.75 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78 53 2.78 34 2.78 54 2.81 63 2.81 48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 29 2.77 40 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 2.77 62 2.78 50 2.79 53 2.80 51 2.80 50 0.416 0.163 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80 51 2.81 51 0.163 0.415 0.238- 68 2.69 67 2.71 58 2.77 55 2.78 57 2.79 35 2.80 49 2.80 50 2.81 53 2.81 34 2.84 33 2.85 52 0.666 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.77 49 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.165 0.668 0.234- 63 2.74 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80 51 2.81 54 0.915 0.915 0.236- 53 2.76 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.913 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 53 2.80 34 2.80 56 0.665 0.915 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80 39 2.81 58 0.913 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.80 44 2.80 36 2.81 59 0.915 0.165 0.236- 54 2.76 58 2.76 57 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.666 0.415 0.235- 58 2.74 59 2.77 64 2.77 49 2.77 52 2.78 62 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80 45 2.81 62 0.416 0.665 0.236- 61 2.76 64 2.76 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80 45 2.81 43 2.82 63 0.165 0.915 0.235- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.80 47 2.81 64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81 38 2.81 65 0.507 0.362 0.321- 69 0.98 66 1.56 49 2.68 66 0.417 0.523 0.315- 69 0.99 65 1.56 67 2.36 49 2.66 67 0.252 0.449 0.321- 70 1.00 68 1.57 66 2.36 51 2.71 68 0.090 0.551 0.319- 70 0.98 67 1.57 51 2.69 69 0.413 0.441 0.327- 65 0.98 66 0.99 70 0.161 0.452 0.317- 68 0.98 67 1.00 71 0.558 0.452 0.404- 72 0.300 0.583 0.418- 73 0.428 0.451 0.413- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552 length of vectors 11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.664517170 0.665430960 0.999872900 0.414706940 0.915246150 0.999789150 0.414688440 0.665475330 0.999827300 0.164564250 0.915493970 0.999655750 0.914688410 0.415308120 0.000134080 0.914593340 0.165470520 0.999848030 0.664764400 0.415265110 0.999757470 0.164641800 0.165505520 0.000197570 0.914422600 0.915532870 0.999658640 0.914488440 0.665365050 0.999928990 0.664622120 0.915314500 0.999747600 0.164517000 0.665451890 0.999790640 0.664806460 0.165194560 0.999808500 0.414699570 0.415212310 0.999786020 0.414632140 0.165224400 0.000076210 0.164562000 0.415227460 0.000122740 0.748142670 0.748397690 0.078690320 0.748268470 0.498592250 0.078721870 0.498225370 0.748506760 0.078777780 0.998530050 0.498361540 0.079183400 0.498069200 0.998463400 0.078726860 0.248048540 0.249001630 0.079369520 0.248288460 0.998742320 0.078640130 0.998810150 0.249114540 0.079164600 0.498246210 0.498467670 0.078438650 0.248097600 0.748750660 0.078427860 0.248051890 0.498468390 0.078715450 0.998146960 0.748329790 0.078499620 0.748365790 0.248601270 0.078674370 0.747982750 0.998763970 0.078636770 0.497625190 0.248714590 0.078699350 0.998018460 0.999123100 0.078469970 0.330478900 0.332100320 0.156929860 0.081777800 0.581559120 0.156807370 0.082609560 0.332557700 0.158044950 0.831520240 0.581538160 0.156596900 0.581624350 0.081903220 0.156391510 0.581905440 0.831613960 0.156420950 0.331693680 0.081296000 0.156673660 0.831713470 0.832136040 0.156095450 0.582092500 0.581116470 0.156386280 0.582381190 0.330944270 0.155883420 0.331766080 0.582423490 0.155796340 0.832566690 0.331225840 0.156378580 0.331326770 0.832106910 0.156216950 0.081596280 0.082300160 0.156428930 0.080877240 0.832875710 0.155731820 0.831810500 0.081936580 0.156476340 0.415750620 0.414631230 0.233333390 0.416186150 0.162771550 0.235570960 0.162773780 0.415468990 0.237865480 0.665662500 0.164136280 0.235844160 0.164580070 0.667744470 0.234369590 0.914920460 0.915294290 0.235548320 0.912731740 0.666940580 0.235248100 0.665156250 0.914703000 0.235637560 0.165371170 0.163019910 0.236078150 0.913091340 0.414946550 0.236013900 0.915183560 0.164528020 0.235818510 0.665876140 0.414557810 0.235479250 0.415440870 0.914267100 0.235740900 0.415733170 0.665486790 0.235527340 0.165285320 0.914933160 0.235447950 0.664791850 0.664888650 0.235794850 0.506634110 0.362231880 0.320599880 0.416863130 0.523202620 0.314930110 0.251647800 0.449164550 0.321419080 0.089771540 0.550789120 0.319045430 0.413106160 0.441322930 0.326863670 0.161240540 0.451727260 0.316995810 0.557867580 0.452131890 0.404489910 0.299602850 0.582698390 0.418336830 0.428322000 0.450980170 0.412684790 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) 0.66451717 0.66543096 0.99987290 0.41470694 0.91524615 0.99978915 0.41468844 0.66547533 0.99982730 0.16456425 0.91549397 0.99965575 0.91468841 0.41530812 0.00013408 0.91459334 0.16547052 0.99984803 0.66476440 0.41526511 0.99975747 0.16464180 0.16550552 0.00019757 0.91442260 0.91553287 0.99965864 0.91448844 0.66536505 0.99992899 0.66462212 0.91531450 0.99974760 0.16451700 0.66545189 0.99979064 0.66480646 0.16519456 0.99980850 0.41469957 0.41521231 0.99978602 0.41463214 0.16522440 0.00007621 0.16456200 0.41522746 0.00012274 0.74814267 0.74839769 0.07869032 0.74826847 0.49859225 0.07872187 0.49822537 0.74850676 0.07877778 0.99853005 0.49836154 0.07918340 0.49806920 0.99846340 0.07872686 0.24804854 0.24900163 0.07936952 0.24828846 0.99874232 0.07864013 0.99881015 0.24911454 0.07916460 0.49824621 0.49846767 0.07843865 0.24809760 0.74875066 0.07842786 0.24805189 0.49846839 0.07871545 0.99814696 0.74832979 0.07849962 0.74836579 0.24860127 0.07867437 0.74798275 0.99876397 0.07863677 0.49762519 0.24871459 0.07869935 0.99801846 0.99912310 0.07846997 0.33047890 0.33210032 0.15692986 0.08177780 0.58155912 0.15680737 0.08260956 0.33255770 0.15804495 0.83152024 0.58153816 0.15659690 0.58162435 0.08190322 0.15639151 0.58190544 0.83161396 0.15642095 0.33169368 0.08129600 0.15667366 0.83171347 0.83213604 0.15609545 0.58209250 0.58111647 0.15638628 0.58238119 0.33094427 0.15588342 0.33176608 0.58242349 0.15579634 0.83256669 0.33122584 0.15637858 0.33132677 0.83210691 0.15621695 0.08159628 0.08230016 0.15642893 0.08087724 0.83287571 0.15573182 0.83181050 0.08193658 0.15647634 0.41575062 0.41463123 0.23333339 0.41618615 0.16277155 0.23557096 0.16277378 0.41546899 0.23786548 0.66566250 0.16413628 0.23584416 0.16458007 0.66774447 0.23436959 0.91492046 0.91529429 0.23554832 0.91273174 0.66694058 0.23524810 0.66515625 0.91470300 0.23563756 0.16537117 0.16301991 0.23607815 0.91309134 0.41494655 0.23601390 0.91518356 0.16452802 0.23581851 0.66587614 0.41455781 0.23547925 0.41544087 0.91426710 0.23574090 0.41573317 0.66548679 0.23552734 0.16528532 0.91493316 0.23544795 0.66479185 0.66488865 0.23579485 0.50663411 0.36223188 0.32059988 0.41686313 0.52320262 0.31493011 0.25164780 0.44916455 0.32141908 0.08977154 0.55078912 0.31904543 0.41310616 0.44132293 0.32686367 0.16124054 0.45172726 0.31699581 0.55786758 0.45213189 0.40448991 0.29960285 0.58269839 0.41833683 0.42832200 0.45098017 0.41268479 position of ions in cartesian coordinates (Angst): 11.05621837 6.38915991 29.04871792 9.67143536 8.78776967 29.04628478 8.28663825 6.38958593 29.04739313 6.89950221 8.79014913 29.04240919 12.44329843 3.98759623 0.00389535 11.05728220 1.58877130 29.04799539 9.67217756 3.98718327 29.04536440 2.74283867 1.58910736 0.00573988 15.21332221 8.79052263 29.04249315 13.82725942 6.38852707 29.05034747 12.44259880 8.78842594 29.04507765 5.51288263 6.38936087 29.04632807 8.28639033 1.58612166 29.04684694 6.89944116 3.98667631 29.04619385 5.51289814 1.58640817 0.00221408 4.12627498 3.98682177 0.00356589 12.44328781 7.18576803 2.28614348 11.05989863 4.78725188 2.28706008 9.67308438 7.18681527 2.28868440 13.83324475 4.78503671 2.30046864 11.05697503 9.58678317 2.28720505 4.13041733 2.39079834 2.30587587 8.28922718 9.58946123 2.28468534 12.45466196 2.39188245 2.29992245 8.28723629 4.78605572 2.27883186 6.90129492 7.18915708 2.27851838 5.51336094 4.78606264 2.28687356 15.21468392 7.18511608 2.28060318 9.67516516 2.38695426 2.28568009 13.82940770 9.58966910 2.28458772 6.89585744 2.38804231 2.28640582 16.60351937 9.59311730 2.27974178 5.50496789 3.18867347 4.55919071 4.13050606 5.58386134 4.55563208 2.75940083 3.19306502 4.59158676 12.44270915 5.58366010 4.54951742 6.90243725 0.78639679 4.54355034 11.06153752 7.98477212 4.54440565 4.12811488 0.78056654 4.55174748 13.83402824 7.98978489 4.53494909 9.67499118 5.57961122 4.54339840 8.29137482 3.17757362 4.52878910 6.90689265 5.59216062 4.52625922 11.06671725 3.18027712 4.54317470 8.28612957 7.98950519 4.53847896 1.36087658 0.79020802 4.54463749 5.51368254 7.99688685 4.52438476 9.67641095 0.78671710 4.54601486 6.90787286 3.98109705 6.77889742 5.51653004 1.56285704 6.84390423 4.10778807 3.98914083 6.91056556 8.29001464 1.57596055 6.85184135 5.52629069 6.41137316 6.80900153 15.21751938 8.78823189 6.84324648 13.81651693 6.40365458 6.83452437 12.44513083 8.78255460 6.84583912 2.73714627 1.56524168 6.85863932 12.42358753 3.98412461 6.85677270 11.05860121 1.57972185 6.85109615 9.68058243 3.98039211 6.84123983 9.67414505 8.77836929 6.84884139 8.29828460 6.38969596 6.84263696 6.90438782 8.78476449 6.84033049 11.05625746 6.38395290 6.85040877 7.62501584 3.47798276 9.31419931 7.52206720 5.02354926 9.14947883 5.27991507 4.31267000 9.33799905 4.04855990 5.28842205 9.26903879 7.02651809 4.23737839 9.49617751 4.29178509 4.33727595 9.20949239 8.69139237 4.34116102 11.75140690 6.55182604 5.59480009 12.15369330 7.24874901 4.33010274 11.98948792 -------------------------------------------------------------------------------------------------------- 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 : 9000 total energy-change (2. order) : 0.4216333E+04 (-0.2538061E+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] -14400.880272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010843 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64136704 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400567.12296120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.40480173 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00125105 eigenvalues EBANDS = 2462.34007801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.33326083 eV energy without entropy = 4216.33451188 energy(sigma->0) = 4216.33367785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4321926E+04 (-0.3928195E+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] -14400.880272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010843 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64136704 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400567.12296120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.40480173 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00426049 eigenvalues EBANDS = -1859.58300572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.59283234 eV energy without entropy = -105.58857185 energy(sigma->0) = -105.59141217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3217510E+03 (-0.3007892E+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] -14400.880272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010843 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64136704 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400567.12296120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.40480173 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01371317 eigenvalues EBANDS = -2181.35193144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.34378439 eV energy without entropy = -427.35749756 energy(sigma->0) = -427.34835545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8469154E+01 (-0.8371607E+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] -14400.880272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010843 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64136704 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400567.12296120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.40480173 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01388612 eigenvalues EBANDS = -2189.82125815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.81293817 eV energy without entropy = -435.82682428 energy(sigma->0) = -435.81756687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11104 total energy-change (2. order) :-0.2803715E+00 (-0.2796679E+00) number of electron 674.0000008 magnetization 69.8757954 augmentation part 188.3472699 magnetization 53.6291000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem Tr[quadrupol] -14400.880272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99377E+01 rms(broyden)= 0.99373E+01 rms(prec ) = 0.10013E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64136704 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400567.12296120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.40480173 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01389382 eigenvalues EBANDS = -2190.10163736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.09330967 eV energy without entropy = -436.10720349 energy(sigma->0) = -436.09794094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9702 total energy-change (2. order) : 0.4681330E+02 (-0.1088020E+02) number of electron 674.0000009 magnetization 67.1235420 augmentation part 199.5075200 magnetization 50.9666876 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.850107 electrons x Angstroem Tr[quadrupol] -14388.052373 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021142 eV added-field ion interaction 42.980126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72390E+01 rms(broyden)= 0.72383E+01 rms(prec ) = 0.77656E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8981 0.8981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.61119361 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399706.37058246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99627998 PAW double counting = 52063.47527123 -50355.39268470 entropy T*S EENTRO = 0.01099077 eigenvalues EBANDS = -2961.82977998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.28000897 eV energy without entropy = -389.29099973 energy(sigma->0) = -389.28367255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11381 total energy-change (2. order) :-0.4142507E+03 (-0.4325644E+02) number of electron 674.0000007 magnetization 65.5842759 augmentation part 181.3017145 magnetization 47.1537421 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.610048 electrons x Angstroem Tr[quadrupol] -14389.569431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.278240 eV added-field ion interaction -472.247281 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14904E+02 rms(broyden)= 0.14904E+02 rms(prec ) = 0.20071E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5994 1.0528 0.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 880.12668877 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400591.07056747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.50901511 PAW double counting = 55909.50677322 -54233.77295601 entropy T*S EENTRO = -0.00202073 eigenvalues EBANDS = -1935.04694509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -803.53070961 eV energy without entropy = -803.52868888 energy(sigma->0) = -803.53003603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10002 total energy-change (2. order) : 0.3086740E+03 (-0.1138375E+02) number of electron 674.0000008 magnetization 62.7131286 augmentation part 195.9405547 magnetization 50.5764157 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.347546 electrons x Angstroem Tr[quadrupol] -14404.654714 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.161225 eV added-field ion interaction 125.692558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90328E+01 rms(broyden)= 0.90324E+01 rms(prec ) = 0.10201E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6273 1.3941 0.3319 0.1557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1479.18354339 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400299.03631852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.35847444 PAW double counting = 57809.93027796 -56158.32858284 entropy T*S EENTRO = -0.01741908 eigenvalues EBANDS = -2493.16601714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.85673919 eV energy without entropy = -494.83932011 energy(sigma->0) = -494.85093283 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10170 total energy-change (2. order) : 0.8114177E+02 (-0.6725510E+01) number of electron 674.0000008 magnetization 60.1420161 augmentation part 200.2135407 magnetization 48.7799761 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.287985 electrons x Angstroem Tr[quadrupol] -14379.596565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002426 eV added-field ion interaction -16.278560 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56424E+01 rms(broyden)= 0.56420E+01 rms(prec ) = 0.75331E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7114 1.7160 0.6334 0.3768 0.1195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.37122330 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399673.08728734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.99078263 PAW double counting = 60580.55613176 -58959.09406101 entropy T*S EENTRO = -0.02757192 eigenvalues EBANDS = -2870.64348859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.71496857 eV energy without entropy = -413.68739665 energy(sigma->0) = -413.70577793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) : 0.2740782E+02 (-0.3946329E+01) number of electron 674.0000008 magnetization 58.3830104 augmentation part 200.2086070 magnetization 43.6190888 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.010322 electrons x Angstroem Tr[quadrupol] -14404.739458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.118232 eV added-field ion interaction -89.642723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39145E+01 rms(broyden)= 0.39143E+01 rms(prec ) = 0.54927E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6986 1.8703 0.5611 0.5611 0.3778 0.1225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1263.89125448 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400254.24644247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.79384779 PAW double counting = 61164.72191121 -59537.42671740 entropy T*S EENTRO = 0.00811144 eigenvalues EBANDS = -2196.26841658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.30714892 eV energy without entropy = -386.31526036 energy(sigma->0) = -386.30985274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.8361490E+00 (-0.2169343E+01) number of electron 674.0000008 magnetization 56.4825349 augmentation part 200.2367451 magnetization 40.3729076 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.430435 electrons x Angstroem Tr[quadrupol] -14416.923914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005420 eV added-field ion interaction -15.340866 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43923E+01 rms(broyden)= 0.43916E+01 rms(prec ) = 0.56292E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6833 2.1700 0.7077 0.4417 0.4417 0.1238 0.2146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.30592357 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400454.55105331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10159871 PAW double counting = 61666.89672289 -60041.60566595 entropy T*S EENTRO = -0.01868408 eigenvalues EBANDS = -2070.49144233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.14329790 eV energy without entropy = -387.12461382 energy(sigma->0) = -387.13706988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9990 total energy-change (2. order) : 0.9971737E+01 (-0.6503759E+00) number of electron 674.0000008 magnetization 55.6835913 augmentation part 200.4044349 magnetization 39.9400874 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.140500 electrons x Angstroem Tr[quadrupol] -14410.540041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000578 eV added-field ion interaction 5.426653 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29216E+01 rms(broyden)= 0.29215E+01 rms(prec ) = 0.36974E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6517 2.0411 0.6386 0.6386 0.4337 0.4337 0.1232 0.2527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.07828544 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400318.64325419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.65070017 PAW double counting = 62447.97092792 -60831.59984147 entropy T*S EENTRO = 0.00473390 eigenvalues EBANDS = -2206.85241539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.17156101 eV energy without entropy = -377.17629492 energy(sigma->0) = -377.17313898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10170 total energy-change (2. order) : 0.1824483E+01 (-0.3550872E+00) number of electron 674.0000008 magnetization 54.9913746 augmentation part 201.0037621 magnetization 38.9260289 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.478250 electrons x Angstroem Tr[quadrupol] -14403.072019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006691 eV added-field ion interaction 17.045020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23223E+01 rms(broyden)= 0.23223E+01 rms(prec ) = 0.29989E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6095 2.0562 0.5926 0.5926 0.4664 0.4664 0.1234 0.3495 0.2290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.69053848 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400141.33313892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.88928668 PAW double counting = 62086.89598379 -60468.10506563 entropy T*S EENTRO = -0.00360947 eigenvalues EBANDS = -2395.60037573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.34707819 eV energy without entropy = -375.34346872 energy(sigma->0) = -375.34587504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10211 total energy-change (2. order) : 0.4387438E+00 (-0.1528859E+00) number of electron 674.0000008 magnetization 53.4960519 augmentation part 201.0723991 magnetization 37.9202548 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.565901 electrons x Angstroem Tr[quadrupol] -14398.345397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009369 eV added-field ion interaction 18.480471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14115E+01 rms(broyden)= 0.14114E+01 rms(prec ) = 0.16230E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6250 2.1171 0.7614 0.7614 0.5930 0.4081 0.4081 0.1233 0.2507 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.12331231 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400050.19881514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.47469211 PAW double counting = 62092.97574465 -60474.38128830 entropy T*S EENTRO = -0.01408717 eigenvalues EBANDS = -2485.10719548 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.90833441 eV energy without entropy = -374.89424724 energy(sigma->0) = -374.90363869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10386 total energy-change (2. order) :-0.3905899E+01 (-0.1135050E+00) number of electron 674.0000008 magnetization 51.3525748 augmentation part 201.1430232 magnetization 35.6568363 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.656644 electrons x Angstroem Tr[quadrupol] -14393.449954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012614 eV added-field ion interaction 21.443851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13180E+01 rms(broyden)= 0.13179E+01 rms(prec ) = 0.14990E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6307 2.0843 0.7889 0.7889 0.6558 0.6558 0.3829 0.3829 0.1233 0.2425 0.2011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.08344671 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399965.96463760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.04171872 PAW double counting = 62285.06531563 -60668.13526700 entropy T*S EENTRO = -0.01070168 eigenvalues EBANDS = -2571.11341080 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.81423341 eV energy without entropy = -378.80353174 energy(sigma->0) = -378.81066619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10567 total energy-change (2. order) :-0.4481550E+01 (-0.1272966E+00) number of electron 674.0000008 magnetization 49.0395258 augmentation part 200.7333025 magnetization 33.7302568 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.631937 electrons x Angstroem Tr[quadrupol] -14394.264870 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011683 eV added-field ion interaction 20.637008 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12745E+01 rms(broyden)= 0.12744E+01 rms(prec ) = 0.14959E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6602 1.8290 1.0955 1.0955 0.7786 0.7786 0.3922 0.3922 0.1233 0.3352 0.2516 0.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.27753502 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400011.60200081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.40809737 PAW double counting = 62307.37376388 -60688.69505781 entropy T*S EENTRO = -0.01485818 eigenvalues EBANDS = -2528.26256580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29578372 eV energy without entropy = -383.28092555 energy(sigma->0) = -383.29083100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11019 total energy-change (2. order) :-0.4112332E+01 (-0.1677712E+00) number of electron 674.0000008 magnetization 46.6006419 augmentation part 200.2830807 magnetization 31.4500748 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.504553 electrons x Angstroem Tr[quadrupol] -14396.854778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007448 eV added-field ion interaction 16.477058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87177E+00 rms(broyden)= 0.87174E+00 rms(prec ) = 0.92793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6783 1.8072 1.8072 0.9346 0.7323 0.7323 0.5852 0.3756 0.3756 0.1233 0.2543 0.2243 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.12181995 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400086.45127732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.50477597 PAW double counting = 62178.01932177 -60556.29285935 entropy T*S EENTRO = -0.00516231 eigenvalues EBANDS = -2453.52403670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.40811539 eV energy without entropy = -387.40295308 energy(sigma->0) = -387.40639462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10530 total energy-change (2. order) :-0.3671741E+01 (-0.8637308E-01) number of electron 674.0000008 magnetization 44.2299197 augmentation part 200.2424625 magnetization 29.5914196 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.568979 electrons x Angstroem Tr[quadrupol] -14396.990636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009471 eV added-field ion interaction 32.161959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63144E+00 rms(broyden)= 0.63143E+00 rms(prec ) = 0.66686E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6936 1.9365 1.9365 1.0466 0.6945 0.6945 0.6848 0.3957 0.3957 0.4347 0.1233 0.2497 0.2376 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.80469730 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400086.29479782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.90631714 PAW double counting = 62154.05154680 -60531.98937550 entropy T*S EENTRO = -0.01020197 eigenvalues EBANDS = -2470.76734486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.07985630 eV energy without entropy = -391.06965433 energy(sigma->0) = -391.07645565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10944 total energy-change (2. order) :-0.3520296E+01 (-0.8095848E-01) number of electron 674.0000008 magnetization 41.4754569 augmentation part 200.3544745 magnetization 27.7687413 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.658133 electrons x Angstroem Tr[quadrupol] -14395.244469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012672 eV added-field ion interaction 41.128690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75638E+00 rms(broyden)= 0.75637E+00 rms(prec ) = 0.89734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7204 2.1302 2.1302 0.9460 0.9460 0.7506 0.7506 0.5644 0.3911 0.3911 0.1233 0.2889 0.2576 0.2290 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.76822826 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400043.71106571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.56901619 PAW double counting = 62129.18181016 -60507.61701692 entropy T*S EENTRO = -0.01135636 eigenvalues EBANDS = -2522.99907065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.60015244 eV energy without entropy = -394.58879608 energy(sigma->0) = -394.59636699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11470 total energy-change (2. order) :-0.3308796E+01 (-0.1017326E+00) number of electron 674.0000008 magnetization 39.5849154 augmentation part 200.4509140 magnetization 26.9211814 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.736901 electrons x Angstroem Tr[quadrupol] -14393.886091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015886 eV added-field ion interaction 48.249770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92709E+00 rms(broyden)= 0.92708E+00 rms(prec ) = 0.11494E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7114 2.2180 2.2180 0.9914 0.9914 0.7725 0.7725 0.3866 0.3866 0.4623 0.1233 0.3474 0.3474 0.2402 0.2265 0.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.88609359 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400009.55758490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.62444823 PAW double counting = 62045.55467514 -60423.92406891 entropy T*S EENTRO = -0.01144780 eigenvalues EBANDS = -2565.70036662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.90894866 eV energy without entropy = -397.89750086 energy(sigma->0) = -397.90513273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10939 total energy-change (2. order) :-0.1519113E+01 (-0.4671492E-01) number of electron 674.0000008 magnetization 36.4406826 augmentation part 200.4300680 magnetization 24.4694810 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.765551 electrons x Angstroem Tr[quadrupol] -14393.624195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017146 eV added-field ion interaction 45.557440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92813E+00 rms(broyden)= 0.92813E+00 rms(prec ) = 0.11583E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7531 2.4230 2.4230 1.1918 1.1918 0.7076 0.7076 0.6466 0.6466 0.3841 0.3841 0.3431 0.1233 0.2427 0.2394 0.1868 0.2074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.19250397 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400004.86622329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.78987498 PAW double counting = 61996.03903409 -60374.24061309 entropy T*S EENTRO = -0.01305605 eigenvalues EBANDS = -2568.54888523 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.42806202 eV energy without entropy = -399.41500597 energy(sigma->0) = -399.42371001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11830 total energy-change (2. order) :-0.2780749E+01 (-0.9337583E-01) number of electron 674.0000008 magnetization 31.3723615 augmentation part 200.3325656 magnetization 20.6164100 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.717571 electrons x Angstroem Tr[quadrupol] -14394.324910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015064 eV added-field ion interaction 40.561198 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87808E+00 rms(broyden)= 0.87807E+00 rms(prec ) = 0.10948E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8115 3.3205 2.4162 1.3972 1.3972 0.7037 0.7037 0.6731 0.6731 0.3875 0.3875 0.4549 0.1233 0.2910 0.2517 0.2292 0.1869 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.19834446 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400020.44893981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.87581774 PAW double counting = 61925.97637085 -60303.82306318 entropy T*S EENTRO = -0.01771599 eigenvalues EBANDS = -2549.18892733 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.20881067 eV energy without entropy = -402.19109468 energy(sigma->0) = -402.20290534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12652 total energy-change (2. order) :-0.3612184E+01 (-0.1624880E+00) number of electron 674.0000008 magnetization 29.1958663 augmentation part 200.1340114 magnetization 20.8452714 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.561429 electrons x Angstroem Tr[quadrupol] -14396.102633 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009221 eV added-field ion interaction 28.385000 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81201E+00 rms(broyden)= 0.81199E+00 rms(prec ) = 0.99054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7908 3.4583 2.4779 1.4396 1.4396 0.7052 0.7052 0.6635 0.6635 0.4782 0.3874 0.3874 0.1233 0.2888 0.2538 0.2283 0.1868 0.2021 0.1458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.02798807 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400056.76661992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.23237810 PAW double counting = 61830.63964706 -60208.03406865 entropy T*S EENTRO = -0.02843938 eigenvalues EBANDS = -2502.11118227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.82099439 eV energy without entropy = -405.79255501 energy(sigma->0) = -405.81151460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11179 total energy-change (2. order) :-0.1220655E+01 (-0.2629409E-01) number of electron 674.0000008 magnetization 28.2563191 augmentation part 200.0796234 magnetization 20.8883999 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.473395 electrons x Angstroem Tr[quadrupol] -14397.071028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006556 eV added-field ion interaction 22.521711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72371E+00 rms(broyden)= 0.72371E+00 rms(prec ) = 0.86874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7637 3.5038 2.4773 1.4469 1.4469 0.7040 0.7040 0.6606 0.6606 0.4627 0.3879 0.3879 0.1233 0.2868 0.2523 0.2289 0.1869 0.1973 0.1959 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.16736441 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400072.14400317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.21096332 PAW double counting = 61777.26510379 -60154.43515607 entropy T*S EENTRO = -0.02555618 eigenvalues EBANDS = -2481.29966857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.04164987 eV energy without entropy = -407.01609370 energy(sigma->0) = -407.03313115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10556 total energy-change (2. order) :-0.5945125E+00 (-0.6375344E-02) number of electron 674.0000008 magnetization 26.4706360 augmentation part 200.0712976 magnetization 19.5233363 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.438702 electrons x Angstroem Tr[quadrupol] -14397.361072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005630 eV added-field ion interaction 19.562252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70442E+00 rms(broyden)= 0.70442E+00 rms(prec ) = 0.83925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7669 3.6113 2.4589 1.4580 1.4580 0.6991 0.6991 0.6632 0.6632 0.4714 0.4714 0.4439 0.3870 0.3870 0.1233 0.2902 0.2516 0.2290 0.2027 0.1866 0.1836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.20883167 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400076.67703384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.70357597 PAW double counting = 61758.46514260 -60135.59989164 entropy T*S EENTRO = -0.02503981 eigenvalues EBANDS = -2473.93104990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.63616234 eV energy without entropy = -407.61112253 energy(sigma->0) = -407.62781574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11423 total energy-change (2. order) :-0.9864942E+00 (-0.1314241E-01) number of electron 674.0000008 magnetization 26.1318724 augmentation part 200.0486586 magnetization 20.0571958 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.384054 electrons x Angstroem Tr[quadrupol] -14398.098606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004315 eV added-field ion interaction 17.125447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69628E+00 rms(broyden)= 0.69627E+00 rms(prec ) = 0.81978E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7472 3.6177 2.4366 1.4494 1.4494 0.6989 0.6989 0.4468 0.6582 0.6582 0.4541 0.4541 0.3871 0.3871 0.4299 0.1233 0.2885 0.2509 0.2293 0.2004 0.1865 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.77334174 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400084.89608139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.85967653 PAW double counting = 61734.77487827 -60111.92048734 entropy T*S EENTRO = -0.02122548 eigenvalues EBANDS = -2463.41206146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.62265652 eV energy without entropy = -408.60143104 energy(sigma->0) = -408.61558136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10675 total energy-change (2. order) :-0.1021815E+00 (-0.1104035E-02) number of electron 674.0000008 magnetization 28.6044891 augmentation part 200.0468557 magnetization 22.6968956 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.371067 electrons x Angstroem Tr[quadrupol] -14398.249326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004028 eV added-field ion interaction 16.546326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69499E+00 rms(broyden)= 0.69499E+00 rms(prec ) = 0.81865E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8158 3.8084 2.0163 2.2453 1.4168 1.4168 0.7242 0.7242 0.6910 0.6910 0.6717 0.6717 0.3858 0.3858 0.4071 0.1233 0.2951 0.2534 0.2385 0.2313 0.1869 0.1938 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.19450797 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400086.61223698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.78004528 PAW double counting = 61730.66678459 -60107.81309335 entropy T*S EENTRO = -0.02023411 eigenvalues EBANDS = -2461.13991406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.72483806 eV energy without entropy = -408.70460395 energy(sigma->0) = -408.71809336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12600 total energy-change (2. order) : 0.1162359E+01 (-0.1282430E-01) number of electron 674.0000008 magnetization 32.5920929 augmentation part 200.1202531 magnetization 25.2687429 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.492071 electrons x Angstroem Tr[quadrupol] -14396.841547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007084 eV added-field ion interaction 21.942032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70054E+00 rms(broyden)= 0.70054E+00 rms(prec ) = 0.82922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9632 5.0394 4.1906 2.1020 1.3730 1.3730 0.9390 0.9390 0.7271 0.7271 0.7027 0.7027 0.5171 0.3853 0.3853 0.1233 0.3440 0.2963 0.2518 0.2518 0.2297 0.1869 0.1947 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.58715827 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400066.05909161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.84392552 PAW double counting = 61782.24766515 -60159.76936909 entropy T*S EENTRO = -0.02463929 eigenvalues EBANDS = -2486.60743087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.56247931 eV energy without entropy = -407.53784003 energy(sigma->0) = -407.55426622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14680 total energy-change (2. order) : 0.8264663E+00 (-0.2241400E-01) number of electron 674.0000008 magnetization 35.9536917 augmentation part 200.1840113 magnetization 26.4824622 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.621156 electrons x Angstroem Tr[quadrupol] -14395.295625 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011288 eV added-field ion interaction 27.698125 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67075E+00 rms(broyden)= 0.67074E+00 rms(prec ) = 0.77174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9892 6.3593 4.1723 2.1217 1.3642 1.3642 0.9839 0.9839 0.7245 0.7245 0.7043 0.7043 0.5126 0.3851 0.3851 0.1233 0.3346 0.3024 0.2586 0.2510 0.2295 0.1869 0.1941 0.2003 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.33904738 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400048.19353083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.84903900 PAW double counting = 61845.37670412 -60223.21115379 entropy T*S EENTRO = -0.01179525 eigenvalues EBANDS = -2510.10362625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.73601301 eV energy without entropy = -406.72421776 energy(sigma->0) = -406.73208126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13567 total energy-change (2. order) : 0.3164174E+00 (-0.1061858E-01) number of electron 674.0000008 magnetization 30.5219049 augmentation part 200.1736697 magnetization 20.0680167 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.697956 electrons x Angstroem Tr[quadrupol] -14394.306114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014251 eV added-field ion interaction 31.122712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67507E+00 rms(broyden)= 0.67506E+00 rms(prec ) = 0.73932E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8693 4.8763 1.8544 1.8544 2.0260 1.3622 1.3622 0.9417 0.9417 0.7253 0.7253 0.7817 0.6093 0.6093 0.3851 0.3851 0.3536 0.1233 0.2960 0.2513 0.2513 0.2321 0.2322 0.1869 0.1946 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.76067037 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400039.00747073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.37525560 PAW double counting = 61871.41536037 -60249.21347056 entropy T*S EENTRO = -0.00782014 eigenvalues EBANDS = -2522.96142312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.41959560 eV energy without entropy = -406.41177546 energy(sigma->0) = -406.41698889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14007 total energy-change (2. order) :-0.2214642E+01 (-0.2574540E-01) number of electron 674.0000008 magnetization 18.9029044 augmentation part 200.1405418 magnetization 10.1591127 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.547481 electrons x Angstroem Tr[quadrupol] -14396.488940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008769 eV added-field ion interaction 24.412856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61682E+00 rms(broyden)= 0.61681E+00 rms(prec ) = 0.69058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9793 7.2133 2.2195 2.2195 2.0268 1.4753 1.4753 0.9483 0.9483 0.7223 0.7223 0.7632 0.6033 0.6033 0.4911 0.3850 0.3850 0.3595 0.1233 0.2965 0.2520 0.2500 0.2299 0.1869 0.1943 0.1976 0.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.05629660 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400065.59552784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.04391242 PAW double counting = 61832.36427606 -60210.18626028 entropy T*S EENTRO = -0.01626031 eigenvalues EBANDS = -2489.51997729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.63423803 eV energy without entropy = -408.61797772 energy(sigma->0) = -408.62881793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16639 total energy-change (2. order) :-0.3711861E+01 (-0.1666256E+00) number of electron 674.0000008 magnetization 7.6733279 augmentation part 199.9920485 magnetization 4.2066870 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.095993 electrons x Angstroem Tr[quadrupol] -14402.400487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000270 eV added-field ion interaction 2.561992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61195E+00 rms(broyden)= 0.61190E+00 rms(prec ) = 0.62458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0768 9.6932 2.4946 2.4946 1.9810 1.5664 1.5664 1.0263 1.0263 0.7212 0.7212 0.6930 0.6930 0.5418 0.5418 0.3852 0.3852 0.3618 0.1233 0.3013 0.2826 0.2529 0.2478 0.2299 0.1707 0.1869 0.1947 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.21393180 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400145.07531510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.65190070 PAW double counting = 61700.59541131 -60078.00006527 entropy T*S EENTRO = -0.00518457 eigenvalues EBANDS = -2388.94608042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.34609895 eV energy without entropy = -412.34091438 energy(sigma->0) = -412.34437076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15995 total energy-change (2. order) :-0.2107352E+01 (-0.6960287E-01) number of electron 674.0000008 magnetization 3.5819836 augmentation part 199.9606654 magnetization 2.2778725 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.314968 electrons x Angstroem Tr[quadrupol] -14408.000517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002902 eV added-field ion interaction -19.683315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42069E+00 rms(broyden)= 0.42067E+00 rms(prec ) = 0.44767E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1244 11.6863 2.4566 2.4566 1.9140 1.6213 1.6213 0.9418 0.9418 0.7200 0.7200 0.6776 0.6776 0.6611 0.6611 0.3851 0.3851 0.1233 0.3733 0.3498 0.3498 0.2910 0.2490 0.2490 0.2298 0.1709 0.1947 0.1870 0.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.96599276 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400213.58139281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.82949274 PAW double counting = 61592.16565119 -59969.30942378 entropy T*S EENTRO = 0.01112039 eigenvalues EBANDS = -2298.75419439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.45345129 eV energy without entropy = -414.46457168 energy(sigma->0) = -414.45715809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13886 total energy-change (2. order) :-0.4521298E+00 (-0.1418570E-01) number of electron 674.0000008 magnetization 2.2839589 augmentation part 199.9681937 magnetization 1.8724108 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.448225 electrons x Angstroem Tr[quadrupol] -14409.778533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005878 eV added-field ion interaction -36.034903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45223E+00 rms(broyden)= 0.45222E+00 rms(prec ) = 0.51303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1386 12.7566 2.4075 2.4075 1.8652 1.6777 1.6777 0.9216 0.8065 0.8065 0.7231 0.7231 0.7803 0.7803 0.5991 0.3850 0.3850 0.4145 0.4145 0.3543 0.1233 0.2949 0.2530 0.2530 0.2303 0.2372 0.1708 0.1946 0.1869 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.61142940 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400237.87369044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.47897077 PAW double counting = 61576.27801028 -59953.55963512 entropy T*S EENTRO = 0.00496255 eigenvalues EBANDS = -2258.06493113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90558109 eV energy without entropy = -414.91054364 energy(sigma->0) = -414.90723528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11965 total energy-change (2. order) : 0.4225314E-01 (-0.4285980E-02) number of electron 674.0000008 magnetization 2.3585423 augmentation part 199.9720608 magnetization 2.3359513 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.505134 electrons x Angstroem Tr[quadrupol] -14410.427470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007465 eV added-field ion interaction -42.117264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44809E+00 rms(broyden)= 0.44809E+00 rms(prec ) = 0.53353E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1818 14.0366 2.4916 2.4916 1.8070 1.7538 1.7538 1.0057 1.0057 0.8790 0.8790 0.7227 0.7227 0.6923 0.5984 0.5984 0.5179 0.3852 0.3852 0.3565 0.1233 0.3111 0.2900 0.2512 0.2477 0.2299 0.1947 0.1869 0.1902 0.1710 0.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.52748124 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400245.37325386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54796545 PAW double counting = 61584.18872933 -59961.62880119 entropy T*S EENTRO = 0.00987754 eigenvalues EBANDS = -2244.35462908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86332796 eV energy without entropy = -414.87320550 energy(sigma->0) = -414.86662047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12268 total energy-change (2. order) :-0.5582010E+00 (-0.5917920E-02) number of electron 674.0000008 magnetization 2.5982154 augmentation part 199.9776768 magnetization 2.6838230 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.525490 electrons x Angstroem Tr[quadrupol] -14410.441856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008079 eV added-field ion interaction -43.814480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41371E+00 rms(broyden)= 0.41370E+00 rms(prec ) = 0.51286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2337 15.6761 2.6193 2.6193 1.8879 1.8879 1.6638 1.1170 1.1170 0.9537 0.9537 0.7213 0.7213 0.6710 0.6710 0.5520 0.5520 0.3852 0.3852 0.3718 0.3718 0.1233 0.3012 0.2836 0.2498 0.2478 0.2299 0.1947 0.1870 0.1886 0.1708 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.82965168 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400240.56126158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.95882013 PAW double counting = 61604.97928771 -59982.60661244 entropy T*S EENTRO = 0.00646740 eigenvalues EBANDS = -2247.24718442 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42152892 eV energy without entropy = -415.42799633 energy(sigma->0) = -415.42368473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12212 total energy-change (2. order) :-0.5131632E+00 (-0.6106494E-02) number of electron 674.0000008 magnetization 1.8796648 augmentation part 199.9768549 magnetization 1.8400109 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.516116 electrons x Angstroem Tr[quadrupol] -14409.826801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007793 eV added-field ion interaction -44.572764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28705E+00 rms(broyden)= 0.28704E+00 rms(prec ) = 0.34100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2959 18.1126 2.5122 2.5122 2.0097 2.0097 1.6021 1.2935 1.2935 0.9385 0.9385 0.7209 0.7209 0.7056 0.7056 0.5558 0.5558 0.5147 0.3851 0.3851 0.3589 0.1233 0.3244 0.2933 0.2605 0.2506 0.2457 0.2299 0.1946 0.1869 0.1887 0.1708 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.07165314 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400224.94506190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.26327487 PAW double counting = 61633.50070538 -60011.39993109 entropy T*S EENTRO = 0.00689237 eigenvalues EBANDS = -2261.65152748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93469212 eV energy without entropy = -415.94158448 energy(sigma->0) = -415.93698957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11488 total energy-change (2. order) :-0.5716829E+00 (-0.3362474E-02) number of electron 674.0000008 magnetization 0.7789199 augmentation part 200.0079826 magnetization 0.8083945 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.520016 electrons x Angstroem Tr[quadrupol] -14409.509463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007911 eV added-field ion interaction -44.909633 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21606E+00 rms(broyden)= 0.21606E+00 rms(prec ) = 0.23996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3188 19.7756 2.3140 2.3140 2.0556 2.0556 1.6335 1.4147 1.4147 0.9322 0.9322 0.7212 0.7212 0.7444 0.7444 0.5646 0.5646 0.3851 0.3851 0.4549 0.4448 0.1233 0.3474 0.3100 0.2933 0.2538 0.2476 0.2297 0.2337 0.1946 0.1869 0.1887 0.1709 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.73466514 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400209.16357269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.51419786 PAW double counting = 61641.74890172 -60019.86935866 entropy T*S EENTRO = 0.00375220 eigenvalues EBANDS = -2276.69426318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50637501 eV energy without entropy = -416.51012721 energy(sigma->0) = -416.50762575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10523 total energy-change (2. order) :-0.1554218E+00 (-0.1282991E-02) number of electron 674.0000008 magnetization 0.4487617 augmentation part 200.0308997 magnetization 0.6803170 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.531941 electrons x Angstroem Tr[quadrupol] -14409.694135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008278 eV added-field ion interaction -44.352346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19501E+00 rms(broyden)= 0.19501E+00 rms(prec ) = 0.22128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3282 20.8074 2.2143 2.2143 2.1708 2.1708 1.6470 1.4429 1.4429 0.9423 0.9423 0.7219 0.7219 0.7793 0.7793 0.5802 0.5802 0.5010 0.5010 0.3852 0.3852 0.3472 0.3472 0.1233 0.2969 0.2713 0.2478 0.2478 0.2297 0.2089 0.1946 0.1869 0.1890 0.1708 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.29158564 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400202.34578793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25455579 PAW double counting = 61637.79738724 -60016.01737871 entropy T*S EENTRO = 0.00485952 eigenvalues EBANDS = -2283.86632095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66179680 eV energy without entropy = -416.66665632 energy(sigma->0) = -416.66341664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10261 total energy-change (2. order) :-0.5750783E-01 (-0.5565336E-03) number of electron 674.0000008 magnetization 0.3587446 augmentation part 200.0482180 magnetization 0.6497733 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.522496 electrons x Angstroem Tr[quadrupol] -14409.639558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007987 eV added-field ion interaction -42.005919 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18838E+00 rms(broyden)= 0.18838E+00 rms(prec ) = 0.21879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3316 21.4609 2.3649 2.3649 2.2056 2.2056 1.5465 1.3951 1.3951 0.9474 0.9474 0.8534 0.8534 0.7223 0.7223 0.5954 0.5954 0.5629 0.5629 0.3851 0.3851 0.3975 0.3688 0.1233 0.3036 0.2882 0.2504 0.2504 0.2300 0.2385 0.1946 0.1869 0.1889 0.1709 0.1741 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.63830390 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400194.99271364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.13538424 PAW double counting = 61638.20509598 -60016.48128776 entropy T*S EENTRO = 0.00476045 eigenvalues EBANDS = -2293.44815040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71930463 eV energy without entropy = -416.72406508 energy(sigma->0) = -416.72089145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10567 total energy-change (2. order) :-0.8896351E-01 (-0.5092357E-03) number of electron 674.0000008 magnetization 0.8030203 augmentation part 200.0728454 magnetization 1.1011692 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.483844 electrons x Angstroem Tr[quadrupol] -14409.214213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006849 eV added-field ion interaction -37.454896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17948E+00 rms(broyden)= 0.17948E+00 rms(prec ) = 0.21633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3314 21.5866 2.5002 2.5002 2.2542 2.2542 1.4275 1.3623 1.3623 0.9855 0.9855 1.0059 1.0059 0.7214 0.7214 0.6944 0.6944 0.5608 0.5411 0.5411 0.3851 0.3851 0.3562 0.3498 0.1233 0.2994 0.2855 0.2518 0.2480 0.2299 0.2347 0.1946 0.1869 0.1889 0.1709 0.1691 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.19046449 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400178.74818454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94977440 PAW double counting = 61645.06430798 -60023.44872018 entropy T*S EENTRO = 0.00448881 eigenvalues EBANDS = -2314.03970171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80826814 eV energy without entropy = -416.81275695 energy(sigma->0) = -416.80976441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11285 total energy-change (2. order) :-0.7240221E-01 (-0.7616424E-03) number of electron 674.0000008 magnetization 1.2021002 augmentation part 200.0917365 magnetization 1.3885975 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.413828 electrons x Angstroem Tr[quadrupol] -14408.231284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005010 eV added-field ion interaction -32.034858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15489E+00 rms(broyden)= 0.15489E+00 rms(prec ) = 0.18994E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3203 21.6787 2.5255 2.5255 2.2745 2.2745 1.3872 1.3872 1.4462 1.0421 1.0421 1.0670 1.0670 0.7211 0.7211 0.7144 0.7144 0.6087 0.5271 0.5271 0.3851 0.3851 0.4030 0.1233 0.3422 0.3422 0.2968 0.2830 0.2512 0.2482 0.2300 0.2348 0.1946 0.1869 0.1889 0.1709 0.1689 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.61234190 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400152.94613003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.75993935 PAW double counting = 61656.82178270 -60035.29675776 entropy T*S EENTRO = 0.00352191 eigenvalues EBANDS = -2345.05467102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88067035 eV energy without entropy = -416.88419226 energy(sigma->0) = -416.88184432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11322 total energy-change (2. order) :-0.7515959E-01 (-0.7451770E-03) number of electron 674.0000008 magnetization 1.5362055 augmentation part 200.1129852 magnetization 1.6057327 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.341178 electrons x Angstroem Tr[quadrupol] -14407.128598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003405 eV added-field ion interaction -25.392995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12749E+00 rms(broyden)= 0.12749E+00 rms(prec ) = 0.15415E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3109 21.6289 2.5221 2.5221 2.2757 2.2757 1.7531 1.4278 1.4278 1.0975 1.0975 1.0062 1.0062 0.7210 0.7210 0.7626 0.7626 0.5930 0.5930 0.5506 0.5506 0.3851 0.3851 0.3602 0.3602 0.1233 0.3033 0.2918 0.2730 0.2513 0.2480 0.2300 0.2331 0.1946 0.1869 0.1889 0.1709 0.1689 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.25580935 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400123.63455571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56454604 PAW double counting = 61662.81258366 -60041.32922289 entropy T*S EENTRO = 0.00250206 eigenvalues EBANDS = -2380.84679504 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95582994 eV energy without entropy = -416.95833200 energy(sigma->0) = -416.95666396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11607 total energy-change (2. order) :-0.1326429E+00 (-0.8690360E-03) number of electron 674.0000008 magnetization 1.8415871 augmentation part 200.1384019 magnetization 1.7712995 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.253452 electrons x Angstroem Tr[quadrupol] -14405.835949 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001879 eV added-field ion interaction -18.107563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91865E-01 rms(broyden)= 0.91863E-01 rms(prec ) = 0.10706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 21.5821 2.6722 2.6722 2.2795 2.2795 2.1944 1.4904 1.4904 1.1684 1.1684 0.8734 0.8734 0.8543 0.8543 0.7213 0.7213 0.6644 0.6644 0.5427 0.5427 0.3851 0.3851 0.4371 0.1233 0.3510 0.3510 0.3010 0.2869 0.2651 0.2513 0.2479 0.2300 0.2332 0.1946 0.1869 0.1889 0.1709 0.1688 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.54276748 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400091.18024954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.31853324 PAW double counting = 61664.00517262 -60042.54068131 entropy T*S EENTRO = 0.00210220 eigenvalues EBANDS = -2420.45542013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08847283 eV energy without entropy = -417.09057503 energy(sigma->0) = -417.08917356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12547 total energy-change (2. order) :-0.1974025E+00 (-0.1564841E-02) number of electron 674.0000008 magnetization 1.5555716 augmentation part 200.1738016 magnetization 1.3098708 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.120028 electrons x Angstroem Tr[quadrupol] -14403.918839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000421 eV added-field ion interaction -7.142798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63018E-01 rms(broyden)= 0.63012E-01 rms(prec ) = 0.65976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 21.7245 2.9117 2.9117 2.3026 2.3026 2.3736 1.6276 1.6276 1.1829 1.1829 0.8844 0.8844 0.7213 0.7213 0.8047 0.8047 0.7713 0.7713 0.5631 0.5503 0.5503 0.3851 0.3851 0.3632 0.3632 0.1233 0.3248 0.2991 0.2852 0.2557 0.2505 0.2486 0.2300 0.2327 0.1946 0.1869 0.1889 0.1709 0.1689 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.50898978 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400044.17082444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97939322 PAW double counting = 61664.84987834 -60043.40197464 entropy T*S EENTRO = 0.00192742 eigenvalues EBANDS = -2478.27256761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28587532 eV energy without entropy = -417.28780275 energy(sigma->0) = -417.28651780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11877 total energy-change (2. order) :-0.1004009E+00 (-0.9671656E-03) number of electron 674.0000008 magnetization 1.0490864 augmentation part 200.1936297 magnetization 0.7862037 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.025259 electrons x Angstroem Tr[quadrupol] -14402.481876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -0.975590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57884E-01 rms(broyden)= 0.57881E-01 rms(prec ) = 0.59500E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 21.8175 4.1377 2.3091 2.3091 2.3786 2.3786 1.7955 1.7955 1.2433 1.2433 0.8698 0.8698 0.7213 0.7213 0.8349 0.8349 0.8070 0.8070 0.6272 0.5524 0.5524 0.3851 0.3851 0.4567 0.1233 0.3657 0.3518 0.3149 0.2951 0.2835 0.2511 0.2511 0.2472 0.2300 0.2327 0.1946 0.1869 0.1889 0.1709 0.1689 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.67660120 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -400009.93207967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78345925 PAW double counting = 61668.70699422 -60047.29989620 entropy T*S EENTRO = 0.00186897 eigenvalues EBANDS = -2518.54252660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.38627622 eV energy without entropy = -417.38814519 energy(sigma->0) = -417.38689921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11637 total energy-change (2. order) :-0.3701182E-01 (-0.8871780E-03) number of electron 674.0000008 magnetization 0.9907338 augmentation part 200.2078195 magnetization 0.7932747 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.033735 electrons x Angstroem Tr[quadrupol] -14401.239540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 1.101666 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59911E-01 rms(broyden)= 0.59909E-01 rms(prec ) = 0.66967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3645 21.6840 6.2135 2.3018 2.3018 2.2690 2.2690 1.9381 1.3070 1.3070 1.2235 1.2235 0.9684 0.8685 0.8685 0.7213 0.7213 0.7649 0.7649 0.7150 0.6700 0.5353 0.5353 0.3851 0.3851 0.1233 0.3947 0.3502 0.3502 0.3012 0.2910 0.2745 0.2511 0.2481 0.2462 0.2300 0.2327 0.1946 0.1869 0.1889 0.1709 0.1689 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.75384239 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399982.50415341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67560921 PAW double counting = 61676.60542833 -60055.27796749 entropy T*S EENTRO = 0.00117620 eigenvalues EBANDS = -2547.89652588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42328804 eV energy without entropy = -417.42446425 energy(sigma->0) = -417.42368011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11732 total energy-change (2. order) :-0.4871930E-01 (-0.8726529E-03) number of electron 674.0000008 magnetization 0.8452640 augmentation part 200.2210433 magnetization 0.6509293 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.091820 electrons x Angstroem Tr[quadrupol] -14400.013910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000247 eV added-field ion interaction 2.724585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58748E-01 rms(broyden)= 0.58746E-01 rms(prec ) = 0.66732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3921 21.8596 7.3978 2.3072 2.3072 2.4162 2.2288 2.2288 1.3646 1.3646 1.3185 1.3185 0.8901 0.8901 0.7213 0.7213 0.8367 0.8367 0.7533 0.7533 0.6590 0.5400 0.5400 0.5063 0.3851 0.3851 0.1233 0.3650 0.3482 0.3482 0.3002 0.2887 0.2736 0.2512 0.2480 0.2453 0.2300 0.2327 0.1946 0.1869 0.1889 0.1709 0.1689 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.37654813 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399957.72278653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57986301 PAW double counting = 61689.11958687 -60067.89140486 entropy T*S EENTRO = 0.00101718 eigenvalues EBANDS = -2574.15413375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47200735 eV energy without entropy = -417.47302453 energy(sigma->0) = -417.47234641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11147 total energy-change (2. order) :-0.7141639E-01 (-0.3835544E-03) number of electron 674.0000008 magnetization 0.4189162 augmentation part 200.2220672 magnetization 0.2579931 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.118785 electrons x Angstroem Tr[quadrupol] -14399.618547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000413 eV added-field ion interaction 8.486422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47976E-01 rms(broyden)= 0.47975E-01 rms(prec ) = 0.51705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 22.2014 7.9540 2.6077 2.3095 2.3095 2.2376 2.2376 1.4194 1.4194 1.3554 1.3554 0.8932 0.8932 0.9187 0.9187 0.7213 0.7213 0.7552 0.7552 0.6050 0.6050 0.5437 0.5437 0.3851 0.3851 0.4050 0.1233 0.3579 0.3579 0.3276 0.2996 0.2873 0.2715 0.2508 0.2485 0.2447 0.2300 0.2327 0.1946 0.1869 0.1889 0.1709 0.1689 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.13821861 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399947.85965059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49687385 PAW double counting = 61696.71136076 -60075.53788704 entropy T*S EENTRO = 0.00088206 eigenvalues EBANDS = -2589.71252400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.54342373 eV energy without entropy = -417.54430579 energy(sigma->0) = -417.54371775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11470 total energy-change (2. order) :-0.9853293E-01 (-0.4355283E-03) number of electron 674.0000008 magnetization -0.2060875 augmentation part 200.2142979 magnetization -0.2729674 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.118199 electrons x Angstroem Tr[quadrupol] -14399.367565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000409 eV added-field ion interaction 5.975969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31996E-01 rms(broyden)= 0.31995E-01 rms(prec ) = 0.34622E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4225 23.1534 6.0872 2.3312 2.3312 2.7775 1.9255 1.7462 1.7462 1.2608 1.2608 0.8796 0.8796 0.6928 0.6928 0.7880 0.7880 0.6671 0.6671 0.5264 0.5264 0.4676 0.1158 0.3692 0.3692 0.3349 0.3282 0.1650 0.1709 0.1689 0.1941 0.1903 0.1885 0.2990 0.2967 0.2853 0.2702 0.2495 0.2447 0.2321 0.2335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.62777009 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399945.98373915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40810440 PAW double counting = 61698.65556933 -60077.49223179 entropy T*S EENTRO = 0.00078119 eigenvalues EBANDS = -2589.07751333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64195666 eV energy without entropy = -417.64273784 energy(sigma->0) = -417.64221705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12169 total energy-change (2. order) :-0.1690862E-01 (-0.6079014E-03) number of electron 674.0000008 magnetization 0.0421027 augmentation part 200.1959504 magnetization 0.1267937 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.038359 electrons x Angstroem Tr[quadrupol] -14400.125258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000043 eV added-field ion interaction 1.596018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28354E-01 rms(broyden)= 0.28350E-01 rms(prec ) = 0.30095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4298 22.8666 7.3060 2.8409 2.3428 2.3428 1.9052 1.9052 1.8342 1.2767 1.2767 0.8759 0.8759 0.7328 0.7328 0.8040 0.8040 0.6764 0.6764 0.5207 0.5207 0.4570 0.1181 0.3824 0.3824 0.3452 0.3452 0.1650 0.1709 0.1689 0.1940 0.1906 0.1885 0.3009 0.3009 0.2856 0.2856 0.2657 0.2497 0.2446 0.2321 0.2335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.24818452 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399966.13652507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46351787 PAW double counting = 61685.49530355 -60064.23306833 entropy T*S EENTRO = 0.00109598 eigenvalues EBANDS = -2564.71667641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65886528 eV energy without entropy = -417.65996126 energy(sigma->0) = -417.65923061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11103 total energy-change (2. order) :-0.4970892E-01 (-0.2114039E-03) number of electron 674.0000008 magnetization 0.1564273 augmentation part 200.1873428 magnetization 0.1764355 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.048062 electrons x Angstroem Tr[quadrupol] -14399.792313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction 3.720559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15376E-01 rms(broyden)= 0.15375E-01 rms(prec ) = 0.16506E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4419 22.6764 8.4900 2.8500 2.3521 2.3521 1.9717 1.9717 1.8590 1.2898 1.2898 0.8552 0.8552 0.8620 0.8620 0.8233 0.8233 0.6966 0.6966 0.5408 0.5408 0.4877 0.4281 0.1259 0.3966 0.3505 0.3505 0.1650 0.1709 0.1689 0.1933 0.1924 0.1884 0.3104 0.3104 0.2889 0.2889 0.2701 0.2300 0.2352 0.2554 0.2496 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.37270067 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399961.30522053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42265847 PAW double counting = 61686.38669084 -60065.08861591 entropy T*S EENTRO = 0.00105368 eigenvalues EBANDS = -2571.71714402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70857420 eV energy without entropy = -417.70962788 energy(sigma->0) = -417.70892543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10686 total energy-change (2. order) :-0.3015625E-01 (-0.8886587E-04) number of electron 674.0000008 magnetization 0.1128424 augmentation part 200.1813408 magnetization 0.1014047 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.045829 electrons x Angstroem Tr[quadrupol] -14399.647397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction 2.590533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12096E-01 rms(broyden)= 0.12095E-01 rms(prec ) = 0.13611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 22.8139 9.2497 2.8607 2.3578 2.3578 2.0034 2.0034 1.8097 1.2979 1.2979 0.8519 0.8519 0.9526 0.9526 0.8477 0.8477 0.7186 0.7186 0.5307 0.5307 0.4790 0.4790 0.4389 0.1263 0.3563 0.3563 0.3356 0.3356 0.1650 0.1710 0.1689 0.1931 0.1926 0.1884 0.3032 0.2881 0.2881 0.2731 0.2300 0.2349 0.2496 0.2490 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.24268126 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399960.46120774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39800000 PAW double counting = 61686.23030743 -60064.90741958 entropy T*S EENTRO = 0.00099896 eigenvalues EBANDS = -2571.46139339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73873045 eV energy without entropy = -417.73972942 energy(sigma->0) = -417.73906344 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10450 total energy-change (2. order) :-0.2759489E-01 (-0.3447387E-04) number of electron 674.0000008 magnetization 0.0159250 augmentation part 200.1806904 magnetization 0.0054649 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.035596 electrons x Angstroem Tr[quadrupol] -14399.617369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 1.587277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11516E-01 rms(broyden)= 0.11516E-01 rms(prec ) = 0.14958E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4578 22.9357 10.1077 2.8593 2.3570 2.3570 2.0669 2.0669 1.6146 1.2785 1.2785 1.1520 1.1520 0.8601 0.8601 0.7901 0.7901 0.7936 0.7936 0.5863 0.5863 0.5610 0.5610 0.4238 0.1223 0.3732 0.3732 0.3451 0.3451 0.3239 0.3012 0.2900 0.2900 0.1650 0.1710 0.1689 0.1928 0.1928 0.1885 0.2700 0.2496 0.2312 0.2331 0.2386 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.23944991 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399960.44090118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36812286 PAW double counting = 61684.11631477 -60062.77889722 entropy T*S EENTRO = 0.00102352 eigenvalues EBANDS = -2570.49074060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76632535 eV energy without entropy = -417.76734886 energy(sigma->0) = -417.76666652 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.3899670E-01 (-0.3960694E-04) number of electron 674.0000008 magnetization -0.0212207 augmentation part 200.1832196 magnetization -0.0179052 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.023541 electrons x Angstroem Tr[quadrupol] -14399.621753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.909255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11900E-01 rms(broyden)= 0.11900E-01 rms(prec ) = 0.16210E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 20.2918 7.3879 2.5498 2.5498 2.5160 1.9322 1.9322 1.7983 1.1897 1.1897 0.8743 0.8743 0.6302 0.6302 0.6347 0.6347 0.5819 0.5819 0.5704 0.5704 0.4454 0.3873 0.3698 0.3543 0.3250 0.1603 0.1654 0.1718 0.1700 0.1886 0.1939 0.2181 0.3001 0.2917 0.2825 0.2298 0.2503 0.2387 0.2452 0.2702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.56144839 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399960.56946394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32428151 PAW double counting = 61681.26827727 -60059.92559303 entropy T*S EENTRO = 0.00104694 eigenvalues EBANDS = -2569.68462179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80532205 eV energy without entropy = -417.80636898 energy(sigma->0) = -417.80567103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10648 total energy-change (2. order) :-0.1910951E-01 (-0.1847008E-04) number of electron 674.0000008 magnetization 0.0508514 augmentation part 200.1851911 magnetization 0.0629999 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.013706 electrons x Angstroem Tr[quadrupol] -14399.702727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.488484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67105E-02 rms(broyden)= 0.67100E-02 rms(prec ) = 0.83711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 20.1241 8.2901 2.5462 2.5462 2.4661 2.1491 2.1491 1.8546 1.2240 1.2240 0.8639 0.8639 0.8307 0.6335 0.6335 0.6483 0.6483 0.5599 0.5599 0.5436 0.4560 0.4348 0.3811 0.3613 0.3527 0.1501 0.1652 0.1710 0.1693 0.1886 0.1940 0.3127 0.2149 0.2970 0.2836 0.2809 0.2693 0.2306 0.2503 0.2450 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.14068800 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399962.27057762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30809762 PAW double counting = 61680.49174359 -60059.15570945 entropy T*S EENTRO = 0.00116925 eigenvalues EBANDS = -2567.55914555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82443155 eV energy without entropy = -417.82560081 energy(sigma->0) = -417.82482131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11080 total energy-change (2. order) :-0.2510681E-01 (-0.2220285E-04) number of electron 674.0000008 magnetization 0.0281880 augmentation part 200.1830012 magnetization 0.0222873 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.009229 electrons x Angstroem Tr[quadrupol] -14399.726030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.631797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43887E-02 rms(broyden)= 0.43882E-02 rms(prec ) = 0.48212E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 20.1352 8.8999 2.5347 2.5347 2.3758 2.3758 2.2731 1.8680 1.1920 1.1920 0.9993 0.9993 0.6245 0.6245 0.7525 0.6365 0.6365 0.6250 0.5730 0.5730 0.4976 0.4976 0.1377 0.3904 0.3617 0.3617 0.3426 0.1652 0.1689 0.1707 0.1887 0.1940 0.2140 0.3074 0.2954 0.2830 0.2310 0.2381 0.2503 0.2450 0.2732 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.28400424 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399963.49894282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28848916 PAW double counting = 61680.93152687 -60059.59371157 entropy T*S EENTRO = 0.00117221 eigenvalues EBANDS = -2566.48137907 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84953837 eV energy without entropy = -417.85071058 energy(sigma->0) = -417.84992911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9416 total energy-change (2. order) :-0.8816053E-02 (-0.9621223E-05) number of electron 674.0000008 magnetization -0.0143195 augmentation part 200.1819096 magnetization -0.0173385 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.003007 electrons x Angstroem Tr[quadrupol] -14399.795371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.250717 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45680E-02 rms(broyden)= 0.45676E-02 rms(prec ) = 0.64073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4087 20.1887 9.5297 2.5422 2.5422 2.6750 2.6750 2.1050 1.8781 1.2979 1.1807 1.1807 0.9452 0.8788 0.6196 0.6196 0.6562 0.6562 0.6676 0.6458 0.5496 0.5496 0.4887 0.4426 0.3875 0.1378 0.3635 0.3545 0.3286 0.1652 0.1689 0.1707 0.1887 0.1941 0.2139 0.3058 0.2929 0.2826 0.2310 0.2380 0.2504 0.2450 0.2711 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.40149290 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399965.65683314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28470850 PAW double counting = 61680.43372552 -60059.09555129 entropy T*S EENTRO = 0.00114159 eigenvalues EBANDS = -2563.44634109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85835442 eV energy without entropy = -417.85949601 energy(sigma->0) = -417.85873495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9331 total energy-change (2. order) :-0.4366259E-02 (-0.9756808E-05) number of electron 674.0000008 magnetization -0.0090264 augmentation part 200.1816639 magnetization -0.0037543 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.015367 electrons x Angstroem Tr[quadrupol] -14399.883966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -1.372935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45534E-02 rms(broyden)= 0.45530E-02 rms(prec ) = 0.65300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4198 20.1852 10.2262 3.1658 2.5357 2.5357 2.5780 2.0732 1.8698 1.6438 1.1972 1.1972 0.9396 0.9396 0.6153 0.6153 0.6531 0.6531 0.6768 0.6768 0.5689 0.5689 0.4833 0.4833 0.3936 0.1380 0.3635 0.3604 0.3506 0.1652 0.1689 0.1707 0.1887 0.1941 0.2138 0.3154 0.2998 0.2916 0.2829 0.2311 0.2380 0.2448 0.2504 0.2698 0.2586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.27926750 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399968.05969716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28439068 PAW double counting = 61679.71228616 -60058.37597933 entropy T*S EENTRO = 0.00116150 eigenvalues EBANDS = -2559.92345264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86272068 eV energy without entropy = -417.86388218 energy(sigma->0) = -417.86310785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8211 total energy-change (2. order) :-0.1584291E-02 (-0.4164984E-05) number of electron 674.0000008 magnetization 0.0095092 augmentation part 200.1816107 magnetization 0.0132743 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.020509 electrons x Angstroem Tr[quadrupol] -14399.939635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -1.710032 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19801E-02 rms(broyden)= 0.19796E-02 rms(prec ) = 0.26598E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2401 12.9497 9.2578 3.1089 2.4395 2.1221 2.1221 1.7774 1.5110 1.5110 0.9919 0.9919 0.7744 0.7744 0.7308 0.5810 0.5810 0.6770 0.5977 0.0854 0.4788 0.4086 0.4086 0.4011 0.3700 0.3382 0.3382 0.1963 0.1887 0.1651 0.1683 0.1708 0.3117 0.2943 0.2896 0.2309 0.2694 0.2415 0.2456 0.2533 0.2508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.94216493 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399969.29618316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28536439 PAW double counting = 61679.72592406 -60058.39160515 entropy T*S EENTRO = 0.00116580 eigenvalues EBANDS = -2558.35043843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86430497 eV energy without entropy = -417.86547077 energy(sigma->0) = -417.86469357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7262 total energy-change (2. order) :-0.4075307E-03 (-0.2008791E-05) number of electron 674.0000008 magnetization 0.0002730 augmentation part 200.1815528 magnetization -0.0001267 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.022266 electrons x Angstroem Tr[quadrupol] -14399.974447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.723669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17673E-02 rms(broyden)= 0.17669E-02 rms(prec ) = 0.19256E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2429 12.9345 9.6191 3.4163 2.1013 2.1013 2.4500 1.6745 1.6745 1.6784 1.0059 1.0059 0.8570 0.7100 0.7100 0.7194 0.6099 0.6099 0.5990 0.5183 0.0702 0.4150 0.4150 0.4103 0.3741 0.1651 0.1683 0.1708 0.1887 0.1970 0.3543 0.3375 0.3326 0.3072 0.2942 0.2772 0.2694 0.2309 0.2532 0.2401 0.2481 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.92852601 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399969.97615016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28679290 PAW double counting = 61679.99603375 -60058.66293937 entropy T*S EENTRO = 0.00116962 eigenvalues EBANDS = -2557.65744785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86471250 eV energy without entropy = -417.86588212 energy(sigma->0) = -417.86510237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6503 total energy-change (2. order) :-0.3125626E-03 (-0.8913131E-06) number of electron 674.0000008 magnetization 0.0019674 augmentation part 200.1815702 magnetization 0.0031662 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.025505 electrons x Angstroem Tr[quadrupol] -14400.023834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -1.822186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10523E-02 rms(broyden)= 0.10518E-02 rms(prec ) = 0.12568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2640 12.8692 10.5117 3.4258 2.5384 2.1621 2.1621 1.7958 1.7958 1.3308 1.3308 1.0652 0.9480 0.7103 0.7103 0.6631 0.6631 0.7309 0.6485 0.5533 0.5533 0.0513 0.4122 0.4122 0.4003 0.3752 0.1651 0.1683 0.1708 0.1887 0.1965 0.3540 0.3397 0.3244 0.3063 0.2936 0.2769 0.2694 0.2309 0.2534 0.2403 0.2464 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.83000510 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399970.83119210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28769485 PAW double counting = 61679.85867611 -60058.52509233 entropy T*S EENTRO = 0.00116813 eigenvalues EBANDS = -2556.70558743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86502506 eV energy without entropy = -417.86619320 energy(sigma->0) = -417.86541444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6587 total energy-change (2. order) :-0.3100808E-03 (-0.7477204E-06) number of electron 674.0000008 magnetization 0.0019261 augmentation part 200.1818924 magnetization 0.0019203 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.026460 electrons x Angstroem Tr[quadrupol] -14400.041672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -1.811439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72527E-03 rms(broyden)= 0.72465E-03 rms(prec ) = 0.87603E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2667 12.8878 10.8186 3.4694 2.6828 2.0967 2.0967 1.9304 1.8050 1.4901 1.4901 1.0963 0.9403 0.7269 0.7269 0.7728 0.6542 0.6542 0.7103 0.5682 0.5638 0.0518 0.4318 0.4318 0.3998 0.1651 0.1683 0.1708 0.1954 0.1887 0.3710 0.3598 0.3452 0.3321 0.3110 0.3110 0.2935 0.2769 0.2694 0.2307 0.2530 0.2402 0.2463 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.84075058 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399971.06582143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28748058 PAW double counting = 61679.69465355 -60058.35931075 entropy T*S EENTRO = 0.00117872 eigenvalues EBANDS = -2556.48356900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86533514 eV energy without entropy = -417.86651387 energy(sigma->0) = -417.86572805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5309 total energy-change (2. order) :-0.2105535E-03 (-0.4138987E-06) number of electron 674.0000008 magnetization 0.0045168 augmentation part 200.1820347 magnetization 0.0040350 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.027325 electrons x Angstroem Tr[quadrupol] -14400.055182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -1.789169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53236E-03 rms(broyden)= 0.53154E-03 rms(prec ) = 0.64174E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2631 12.9529 10.9037 3.5092 2.7094 2.0670 2.0670 2.0540 1.7845 1.6225 1.6225 1.1086 0.9414 0.7354 0.7354 0.8347 0.6603 0.6603 0.7113 0.6000 0.6000 0.0466 0.5162 0.4639 0.3931 0.1651 0.1682 0.1707 0.1884 0.1942 0.3588 0.3588 0.3566 0.3468 0.3282 0.3082 0.2934 0.2862 0.2724 0.2691 0.2307 0.2530 0.2402 0.2458 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.86301890 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399971.24814743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28721633 PAW double counting = 61679.58136648 -60058.24506086 entropy T*S EENTRO = 0.00117072 eigenvalues EBANDS = -2556.32441244 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86554570 eV energy without entropy = -417.86671642 energy(sigma->0) = -417.86593594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4354 total energy-change (2. order) :-0.1520561E-03 (-0.2471913E-06) number of electron 674.0000008 magnetization 0.0026410 augmentation part 200.1819856 magnetization 0.0016571 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.027977 electrons x Angstroem Tr[quadrupol] -14400.067947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -1.748337 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40035E-03 rms(broyden)= 0.39931E-03 rms(prec ) = 0.51164E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1878 11.9565 6.7688 3.2330 1.7551 1.7551 2.3416 2.1883 2.1883 1.7043 1.1642 1.0254 0.9557 0.6028 0.6028 0.8112 0.7181 0.7181 0.0398 0.6054 0.5427 0.5427 0.1650 0.1679 0.1863 0.1863 0.4003 0.4003 0.3858 0.3597 0.3506 0.3246 0.3030 0.2305 0.2843 0.2797 0.2698 0.2669 0.2413 0.2432 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.90385016 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399971.43615867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28738015 PAW double counting = 61679.55708970 -60058.22009280 entropy T*S EENTRO = 0.00117470 eigenvalues EBANDS = -2556.17824359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86569775 eV energy without entropy = -417.86687245 energy(sigma->0) = -417.86608932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4326 total energy-change (2. order) :-0.1026309E-03 (-0.2026469E-06) number of electron 674.0000008 magnetization 0.0009242 augmentation part 200.1818599 magnetization 0.0004572 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.028910 electrons x Angstroem Tr[quadrupol] -14400.082149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -1.806689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44275E-03 rms(broyden)= 0.44182E-03 rms(prec ) = 0.56628E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1817 11.9865 6.7635 3.2754 2.5027 2.2353 2.2353 1.7599 1.7599 1.7379 1.3238 1.0445 0.9662 0.8124 0.6023 0.6023 0.7274 0.7274 0.0400 0.6072 0.5556 0.5440 0.4059 0.4059 0.1650 0.1679 0.1863 0.1863 0.3826 0.3826 0.3530 0.3417 0.3247 0.3029 0.2837 0.2275 0.2765 0.2683 0.2541 0.2400 0.2423 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.84549620 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399971.73414532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28780169 PAW double counting = 61679.60570260 -60058.26875668 entropy T*S EENTRO = 0.00116595 eigenvalues EBANDS = -2555.82236744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86580039 eV energy without entropy = -417.86696633 energy(sigma->0) = -417.86618904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3838 total energy-change (2. order) :-0.6623827E-04 (-0.1279435E-06) number of electron 674.0000008 magnetization -0.0013195 augmentation part 200.1818539 magnetization -0.0014656 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.029456 electrons x Angstroem Tr[quadrupol] -14400.090951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -1.840780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34890E-03 rms(broyden)= 0.34772E-03 rms(prec ) = 0.46177E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1850 12.0232 6.7515 3.4860 2.7796 2.2969 2.2969 1.7495 1.7495 1.7345 1.4835 1.0316 1.0316 0.8322 0.8322 0.6038 0.6038 0.7133 0.0406 0.6337 0.5709 0.5185 0.5185 0.4163 0.3846 0.3846 0.1650 0.1679 0.1863 0.1863 0.1929 0.3530 0.3467 0.3249 0.3028 0.2352 0.2464 0.2432 0.2432 0.2671 0.2849 0.2747 0.2810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.81140446 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399971.90362873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28795913 PAW double counting = 61679.58246850 -60058.24543811 entropy T*S EENTRO = 0.00117560 eigenvalues EBANDS = -2555.61911007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86586662 eV energy without entropy = -417.86704223 energy(sigma->0) = -417.86625849 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3960 total energy-change (2. order) :-0.6306883E-04 (-0.1319460E-06) number of electron 674.0000008 magnetization -0.0015437 augmentation part 200.1818496 magnetization -0.0012303 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.029947 electrons x Angstroem Tr[quadrupol] -14400.099634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -1.871489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18184E-03 rms(broyden)= 0.17956E-03 rms(prec ) = 0.23480E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1874 12.0582 6.7421 3.7380 2.8787 2.3938 2.2643 1.7329 1.7329 1.7459 1.6038 1.0943 1.0943 0.8503 0.8503 0.6064 0.6064 0.6667 0.6613 0.6613 0.0390 0.5661 0.5204 0.5046 0.1649 0.1679 0.1796 0.1809 0.1875 0.3920 0.3873 0.3873 0.3527 0.3476 0.3247 0.3029 0.2347 0.2433 0.2433 0.2463 0.2660 0.2734 0.2832 0.2813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.78069438 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399972.06683736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28810986 PAW double counting = 61679.54064385 -60058.20349931 entropy T*S EENTRO = 0.00117190 eigenvalues EBANDS = -2555.42551562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86592969 eV energy without entropy = -417.86710159 energy(sigma->0) = -417.86632032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3020 total energy-change (2. order) :-0.3158075E-04 (-0.5253080E-07) number of electron 674.0000008 magnetization -0.0010953 augmentation part 200.1818399 magnetization -0.0007344 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.030288 electrons x Angstroem Tr[quadrupol] -14400.100262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -1.983183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17127E-03 rms(broyden)= 0.16886E-03 rms(prec ) = 0.22056E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1915 12.1529 6.7484 3.9199 3.0573 2.4784 1.7346 1.7346 2.2040 1.8145 1.7544 1.2459 1.0237 0.6066 0.6066 0.8556 0.8556 0.7620 0.7620 0.0372 0.6480 0.5816 0.5218 0.5218 0.4139 0.3879 0.3869 0.1650 0.1679 0.1767 0.1822 0.1875 0.3554 0.3497 0.3244 0.3241 0.3029 0.2348 0.2463 0.2432 0.2432 0.2664 0.2743 0.2833 0.2811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.66900009 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399972.16331627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28820717 PAW double counting = 61679.51338311 -60058.17625011 entropy T*S EENTRO = 0.00117389 eigenvalues EBANDS = -2555.21746176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86596127 eV energy without entropy = -417.86713517 energy(sigma->0) = -417.86635257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2985 total energy-change (2. order) :-0.2248933E-04 (-0.3849020E-07) number of electron 674.0000008 magnetization -0.0009096 augmentation part 200.1818441 magnetization -0.0006526 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.030435 electrons x Angstroem Tr[quadrupol] -14400.103393 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -1.992781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12484E-03 rms(broyden)= 0.12151E-03 rms(prec ) = 0.15900E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2072 10.7358 7.7435 3.9727 2.8758 2.7251 1.9057 1.9057 1.6257 1.3559 1.0695 1.0695 0.8895 0.0060 0.8032 0.6829 0.6485 0.6485 0.5438 0.5438 0.5731 0.5731 0.4630 0.4044 0.1649 0.1678 0.1737 0.3765 0.3559 0.3491 0.3245 0.2234 0.2308 0.2493 0.2422 0.2451 0.2707 0.2732 0.2853 0.2926 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.65940168 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399972.21870527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28823398 PAW double counting = 61679.49758876 -60058.16053684 entropy T*S EENTRO = 0.00117313 eigenvalues EBANDS = -2555.15244181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86598376 eV energy without entropy = -417.86715689 energy(sigma->0) = -417.86637481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2608 total energy-change (2. order) :-0.6859424E-05 (-0.1938037E-07) number of electron 674.0000008 magnetization -0.0009096 augmentation part 200.1818441 magnetization -0.0006526 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.030632 electrons x Angstroem Tr[quadrupol] -14400.101623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -2.097101 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.55508094 Ewald energy TEWEN = 350080.26866929 -Hartree energ DENC = -399972.26800256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28827730 PAW double counting = 61679.48215691 -60058.14512018 entropy T*S EENTRO = 0.00117365 eigenvalues EBANDS = -2554.99885928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86599062 eV energy without entropy = -417.86716427 energy(sigma->0) = -417.86638184 -------------------------------------------------------------------------------------------------------- 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 -73.8864 2 -73.8821 3 -73.8895 4 -73.8755 5 -73.8903 6 -73.8641 7 -73.8826 8 -73.8894 9 -73.8617 10 -73.8794 11 -73.8771 12 -73.8783 13 -73.8657 14 -73.8719 15 -73.8822 16 -73.8721 17 -74.3962 18 -74.3946 19 -74.4034 20 -74.3899 21 -74.3917 22 -74.3941 23 -74.3936 24 -74.3738 25 -74.4005 26 -74.4061 27 -74.3882 28 -74.3738 29 -74.4107 30 -74.3985 31 -74.3683 32 -74.4050 33 -74.3951 34 -74.3702 35 -74.4115 36 -74.3867 37 -74.3758 38 -74.3862 39 -74.3861 40 -74.3799 41 -74.3915 42 -74.4019 43 -74.4023 44 -74.3871 45 -74.3873 46 -74.3918 47 -74.3904 48 -74.3777 49 -73.9853 50 -73.8462 51 -74.1034 52 -73.8588 53 -73.8759 54 -73.8905 55 -73.8717 56 -73.8984 57 -73.8522 58 -73.8663 59 -73.8824 60 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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) -37.63862 E6 (eV) : -19.8925 E8 (eV) : -17.7461 % 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 385769.56096385004.52081************ -266.60598 184.40894 156.95960 Hartree395951.33188395332.24288************ -132.54800 139.98251 174.15621 E(xc) -2990.25323 -2990.80013 -3010.11670 -0.52950 0.15936 -0.17718 Local ************************799814.83169 374.36124 -319.66316 -335.96652 n-local 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0.722E+01 -.192E+01 0.128E-04 -.980E-04 0.187E-02 ----------------------------------------------------------------------------------------------- -.291E+02 0.610E+01 0.183E+02 0.568E-13 0.142E-12 0.130E-10 0.291E+02 -.610E+01 -.180E+02 -.190E-03 0.154E-03 -.333E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05622 6.38916 29.04872 -0.000246 0.000713 -0.040795 9.67144 8.78777 29.04628 0.000982 -0.002484 -0.036516 8.28664 6.38959 29.04739 0.000449 0.000242 -0.048489 6.89950 8.79015 29.04241 -0.000235 -0.000205 -0.050438 12.44330 3.98760 0.00390 -0.000444 -0.001248 -0.033578 11.05728 1.58877 29.04800 -0.004221 -0.001447 -0.048561 9.67218 3.98718 29.04536 -0.000216 -0.002802 -0.050317 2.74284 1.58911 0.00574 -0.001741 -0.000645 -0.035540 15.21332 8.79052 29.04249 0.000849 0.004132 -0.045357 13.82726 6.38853 29.05035 -0.000141 0.003443 -0.036618 12.44260 8.78843 29.04508 0.000770 0.000211 -0.045984 5.51288 6.38936 29.04633 0.002452 0.000983 -0.041752 8.28639 1.58612 29.04685 0.004679 -0.000612 -0.049559 6.89944 3.98668 29.04619 0.002902 0.000031 -0.036384 5.51290 1.58641 0.00221 0.003322 -0.002558 -0.037760 4.12627 3.98682 0.00357 0.000998 0.000188 -0.045176 12.44329 7.18577 2.28614 0.000651 -0.004053 0.031664 11.05990 4.78725 2.28706 0.005270 0.003348 0.023772 9.67308 7.18682 2.28868 0.001280 0.001439 0.033605 13.83324 4.78504 2.30047 0.011136 -0.007226 0.057090 11.05698 9.58678 2.28721 -0.004872 0.001005 0.030572 4.13042 2.39080 2.30588 -0.007850 0.010854 0.045201 8.28923 9.58946 2.28469 0.005298 0.003179 0.026450 12.45466 2.39188 2.29992 0.018892 0.011332 0.043956 8.28724 4.78606 2.27883 0.004338 0.007410 0.019445 6.90129 7.18916 2.27852 0.005148 0.002466 0.024544 5.51336 4.78606 2.28687 -0.012275 -0.003160 0.043129 15.21468 7.18512 2.28060 0.002206 -0.013026 0.032956 9.67517 2.38695 2.28568 0.006734 -0.002957 0.026305 13.82941 9.58967 2.28459 0.005315 0.004981 0.022703 6.89586 2.38804 2.28641 -0.012093 0.006050 0.028532 16.60352 9.59312 2.27974 0.003094 0.004539 0.021777 5.50497 3.18867 4.55919 -0.012357 -0.003132 -0.009051 4.13051 5.58386 4.55563 0.001288 0.008283 0.006828 2.75940 3.19307 4.59159 0.004535 0.008487 0.021419 12.44271 5.58366 4.54952 0.000184 0.003888 0.014800 6.90244 0.78640 4.54355 0.004145 0.006860 0.005889 11.06154 7.98477 4.54441 0.003938 0.007940 0.006428 4.12811 0.78057 4.55175 -0.000287 0.005294 0.013328 13.83403 7.98978 4.53495 0.001227 0.004142 0.009862 9.67499 5.57961 4.54340 0.001481 0.005218 0.000933 8.29137 3.17757 4.52879 -0.000881 0.008397 0.006800 6.90689 5.59216 4.52626 -0.002539 0.003129 0.011750 11.06672 3.18028 4.54317 -0.005709 0.008296 0.012956 8.28613 7.98951 4.53848 0.000405 0.002726 0.008477 1.36088 0.79021 4.54464 -0.004126 0.002691 0.006102 5.51368 7.99689 4.52438 -0.001714 -0.001054 0.011107 9.67641 0.78672 4.54601 -0.001235 0.004689 0.005909 6.90787 3.98110 6.77890 0.010404 0.000320 -0.048544 5.51653 1.56286 6.84390 0.000951 0.015682 -0.008560 4.10779 3.98914 6.91057 0.013720 -0.004649 -0.004991 8.29001 1.57596 6.85184 -0.004546 0.019569 -0.003835 5.52629 6.41137 6.80900 -0.002220 -0.007208 0.009528 15.21752 8.78823 6.84325 -0.002228 0.007950 -0.014304 13.81652 6.40365 6.83452 0.001038 0.001824 -0.001850 12.44513 8.78255 6.84584 0.000534 0.009150 -0.011875 2.73715 1.56524 6.85864 -0.004476 0.004072 -0.008282 12.42359 3.98412 6.85677 -0.003675 0.004369 -0.012662 11.05860 1.57972 6.85110 -0.010569 0.008146 -0.012708 9.68058 3.98039 6.84124 -0.027609 0.013648 0.009143 9.67415 8.77837 6.84884 -0.004703 0.002945 -0.016007 8.29828 6.38970 6.84264 -0.021878 -0.018686 0.020644 6.90439 8.78476 6.84033 -0.004027 -0.000636 -0.015258 11.05626 6.38395 6.85041 -0.007274 0.007350 -0.016339 7.62502 3.47798 9.31420 -0.072206 0.008898 -0.066612 7.52207 5.02355 9.14948 -0.084846 -0.099862 0.041275 5.27992 4.31267 9.33800 -0.087124 -0.052717 -0.030759 4.04856 5.28842 9.26904 -0.009865 -0.178048 -0.010269 7.02652 4.23738 9.49618 0.120778 0.041990 -0.139300 4.29179 4.33728 9.20949 -0.007127 0.049140 -0.062176 8.69139 4.34116 11.75141 -0.517519 0.075073 0.323033 6.55183 5.59480 12.15369 0.163347 -0.134406 -0.030558 7.24875 4.33010 11.98949 0.530335 0.126110 0.148854 ----------------------------------------------------------------------------------- total drift: 0.000143 0.000265 -0.002622 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.5046110834 eV energy without entropy= -455.5057847355 energy(sigma->0) = -455.50500230 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.214 7.202 7.792 3 0.375 0.215 7.202 7.792 4 0.375 0.214 7.204 7.792 5 0.376 0.215 7.202 7.792 6 0.376 0.214 7.204 7.794 7 0.375 0.214 7.203 7.792 8 0.376 0.215 7.202 7.793 9 0.375 0.214 7.205 7.793 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.203 7.792 12 0.375 0.214 7.203 7.792 13 0.375 0.214 7.204 7.793 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.376 0.214 7.202 7.793 17 0.366 0.274 7.197 7.836 18 0.366 0.274 7.198 7.837 19 0.366 0.274 7.197 7.837 20 0.365 0.273 7.198 7.836 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.366 0.274 7.198 7.837 24 0.365 0.273 7.200 7.838 25 0.366 0.274 7.197 7.838 26 0.366 0.275 7.197 7.838 27 0.365 0.274 7.198 7.837 28 0.365 0.273 7.200 7.838 29 0.366 0.274 7.195 7.836 30 0.365 0.273 7.196 7.835 31 0.365 0.273 7.201 7.839 32 0.366 0.274 7.196 7.835 33 0.366 0.275 7.196 7.836 34 0.365 0.272 7.199 7.836 35 0.366 0.274 7.191 7.831 36 0.365 0.272 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.837 41 0.365 0.272 7.198 7.835 42 0.366 0.274 7.197 7.838 43 0.367 0.275 7.198 7.839 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.837 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.199 7.839 48 0.365 0.273 7.199 7.837 49 0.372 0.225 7.214 7.811 50 0.374 0.212 7.210 7.797 51 0.353 0.229 7.178 7.760 52 0.376 0.215 7.206 7.796 53 0.377 0.216 7.215 7.807 54 0.376 0.216 7.201 7.792 55 0.377 0.216 7.210 7.803 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.207 7.793 58 0.375 0.213 7.207 7.794 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.204 7.798 61 0.376 0.216 7.200 7.792 62 0.378 0.218 7.206 7.802 63 0.376 0.217 7.199 7.792 64 0.376 0.216 7.200 7.792 65 1.152 0.622 0.348 2.122 66 1.141 0.620 0.342 2.102 67 1.142 0.679 0.338 2.159 68 1.162 0.618 0.345 2.125 69 0.147 0.641 0.000 0.789 70 0.148 0.637 0.000 0.785 71 0.155 0.622 0.000 0.777 72 0.155 0.623 0.000 0.778 73 0.522 0.692 0.109 1.324 -------------------------------------------------- tot 29.41 21.40 462.31 513.12 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): 6284.909 User time (sec): 4917.274 System time (sec): 1367.635 Elapsed time (sec): 6297.867 Maximum memory used (kb): 220476. Average memory used (kb): N/A Minor page faults: 211643 Major page faults: 0 Voluntary context switches: 3745