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 05:40:28 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 13 2.77 1 2.77 14 2.77 3 2.77 25 2.79 29 2.80 18 2.80 8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.79 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 15 2.77 2 2.77 13 2.77 30 2.80 21 2.80 17 2.80 12 0.165 0.665 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.80 13 0.665 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 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 2.80 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 2.81 16 0.165 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80 22 2.80 17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.77 30 2.78 10 2.79 1 2.79 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- 38 2.77 23 2.77 37 2.77 19 2.77 39 2.77 31 2.77 17 2.77 30 2.77 22 2.78 15 2.79 2 2.80 11 2.80 22 0.248 0.249 0.079- 33 2.76 24 2.76 39 2.76 20 2.77 31 2.77 27 2.77 23 2.77 21 2.78 35 2.78 16 2.80 8 2.80 15 2.81 23 0.248 0.999 0.079- 45 2.76 21 2.77 46 2.77 39 2.77 24 2.77 19 2.77 32 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 41 2.77 29 2.77 19 2.77 31 2.77 18 2.77 26 2.77 27 2.77 7 2.79 14 2.79 3 2.79 26 0.248 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.77 32 2.77 27 2.78 3 2.79 12 2.79 4 2.79 27 0.248 0.498 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 34 2.77 25 2.77 26 2.78 33 2.78 16 2.79 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 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 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.78 28 2.78 13 2.79 9 2.80 11 2.80 31 0.498 0.249 0.079- 42 2.76 22 2.77 37 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.79 14 2.80 13 2.80 32 0.998 0.999 0.078- 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 28 2.78 47 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 20 2.79 58 2.79 57 2.79 24 2.80 51 2.80 36 0.832 0.582 0.157- 20 2.76 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 2.76 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 21 2.77 38 2.77 33 2.77 35 2.77 37 2.77 50 2.79 61 2.80 57 2.81 40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 54 2.81 56 2.81 41 0.582 0.581 0.156- 18 2.76 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 27 2.76 25 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 48 2.77 45 2.77 32 2.77 35 2.78 57 2.80 63 2.80 59 2.81 47 0.081 0.833 0.156- 32 2.75 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78 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 62 2.78 52 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80 45 2.81 62 0.416 0.665 0.236- 61 2.76 64 2.76 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 0.99 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 0.99 66 0.99 70 0.161 0.452 0.317- 68 0.98 67 1.00 71 0.558 0.452 0.405- 72 0.300 0.583 0.418- 73 0.428 0.451 0.413- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552 length of vectors 11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.664516880 0.665432520 0.999850620 0.414710710 0.915243090 0.999768880 0.414689600 0.665475880 0.999801780 0.164565110 0.915493930 0.999629330 0.914688490 0.415306610 0.000114120 0.914589050 0.165468220 0.999822190 0.664766250 0.415262280 0.999731040 0.164640740 0.165504560 0.000177070 0.914420440 0.915540880 0.999634310 0.914485730 0.665371460 0.999907760 0.664623400 0.915315190 0.999722780 0.164519870 0.665454560 0.999767410 0.664814580 0.165193460 0.999782300 0.414704850 0.415212480 0.999765290 0.414639310 0.165221210 0.000054760 0.164564300 0.415227690 0.000097750 0.748145840 0.748391610 0.078711670 0.748271080 0.498599290 0.078739600 0.498226500 0.748508680 0.078800310 0.998554940 0.498349190 0.079217990 0.498062490 0.998464250 0.078747630 0.248029730 0.249022450 0.079398380 0.248295100 0.998745630 0.078659070 0.998827680 0.249131950 0.079191770 0.498247250 0.498480650 0.078454080 0.248104000 0.748754750 0.078445530 0.248035910 0.498461790 0.078743820 0.998161420 0.748308070 0.078522420 0.748378770 0.248593660 0.078692660 0.747987510 0.998773010 0.078653770 0.497604300 0.248723560 0.078719720 0.998016920 0.999130730 0.078486810 0.330465490 0.332095970 0.156920850 0.081775010 0.581568250 0.156804170 0.082612420 0.332570630 0.158049080 0.831519910 0.581542690 0.156599580 0.581624900 0.081912920 0.156391050 0.581905380 0.831624660 0.156420490 0.331690630 0.081305040 0.156675830 0.831713960 0.832140980 0.156097070 0.582093140 0.581123670 0.156382600 0.582372500 0.330957530 0.155886060 0.331763050 0.582423990 0.155799820 0.832555970 0.331236670 0.156380840 0.331326140 0.832112510 0.156216820 0.081590520 0.082303790 0.156428470 0.080876000 0.832874240 0.155734100 0.831807420 0.081942490 0.156475840 0.415767330 0.414631500 0.233308600 0.416176420 0.162795200 0.235567390 0.162797350 0.415460220 0.237862330 0.665643420 0.164166080 0.235841860 0.164587050 0.667733120 0.234374030 0.914914170 0.915304740 0.235541760 0.912731830 0.666942960 0.235247260 0.665152970 0.914713730 0.235632190 0.165365140 0.163026230 0.236074340 0.913088220 0.414952230 0.236008150 0.915167310 0.164537790 0.235812710 0.665830190 0.414575600 0.235483130 0.415434890 0.914272120 0.235733770 0.415721360 0.665457660 0.235535720 0.165281820 0.914932510 0.235441180 0.664780780 0.664899330 0.235787710 0.506695270 0.362109700 0.320565260 0.416839230 0.523297730 0.314914760 0.251701970 0.449105660 0.321416180 0.089750660 0.550735460 0.319047840 0.413033640 0.441282480 0.326848310 0.161204290 0.451580660 0.316955610 0.557943350 0.452331990 0.404577750 0.299832030 0.582657130 0.418325300 0.428142320 0.450918230 0.412802960 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) 0.66451688 0.66543252 0.99985062 0.41471071 0.91524309 0.99976888 0.41468960 0.66547588 0.99980178 0.16456511 0.91549393 0.99962933 0.91468849 0.41530661 0.00011412 0.91458905 0.16546822 0.99982219 0.66476625 0.41526228 0.99973104 0.16464074 0.16550456 0.00017707 0.91442044 0.91554088 0.99963431 0.91448573 0.66537146 0.99990776 0.66462340 0.91531519 0.99972278 0.16451987 0.66545456 0.99976741 0.66481458 0.16519346 0.99978230 0.41470485 0.41521248 0.99976529 0.41463931 0.16522121 0.00005476 0.16456430 0.41522769 0.00009775 0.74814584 0.74839161 0.07871167 0.74827108 0.49859929 0.07873960 0.49822650 0.74850868 0.07880031 0.99855494 0.49834919 0.07921799 0.49806249 0.99846425 0.07874763 0.24802973 0.24902245 0.07939838 0.24829510 0.99874563 0.07865907 0.99882768 0.24913195 0.07919177 0.49824725 0.49848065 0.07845408 0.24810400 0.74875475 0.07844553 0.24803591 0.49846179 0.07874382 0.99816142 0.74830807 0.07852242 0.74837877 0.24859366 0.07869266 0.74798751 0.99877301 0.07865377 0.49760430 0.24872356 0.07871972 0.99801692 0.99913073 0.07848681 0.33046549 0.33209597 0.15692085 0.08177501 0.58156825 0.15680417 0.08261242 0.33257063 0.15804908 0.83151991 0.58154269 0.15659958 0.58162490 0.08191292 0.15639105 0.58190538 0.83162466 0.15642049 0.33169063 0.08130504 0.15667583 0.83171396 0.83214098 0.15609707 0.58209314 0.58112367 0.15638260 0.58237250 0.33095753 0.15588606 0.33176305 0.58242399 0.15579982 0.83255597 0.33123667 0.15638084 0.33132614 0.83211251 0.15621682 0.08159052 0.08230379 0.15642847 0.08087600 0.83287424 0.15573410 0.83180742 0.08194249 0.15647584 0.41576733 0.41463150 0.23330860 0.41617642 0.16279520 0.23556739 0.16279735 0.41546022 0.23786233 0.66564342 0.16416608 0.23584186 0.16458705 0.66773312 0.23437403 0.91491417 0.91530474 0.23554176 0.91273183 0.66694296 0.23524726 0.66515297 0.91471373 0.23563219 0.16536514 0.16302623 0.23607434 0.91308822 0.41495223 0.23600815 0.91516731 0.16453779 0.23581271 0.66583019 0.41457560 0.23548313 0.41543489 0.91427212 0.23573377 0.41572136 0.66545766 0.23553572 0.16528182 0.91493251 0.23544118 0.66478078 0.66489933 0.23578771 0.50669527 0.36210970 0.32056526 0.41683923 0.52329773 0.31491476 0.25170197 0.44910566 0.32141618 0.08975066 0.55073546 0.31904784 0.41303364 0.44128248 0.32684831 0.16120429 0.45158066 0.31695561 0.55794335 0.45233199 0.40457775 0.29983203 0.58265713 0.41832530 0.42814232 0.45091823 0.41280296 position of ions in cartesian coordinates (Angst): 11.05622381 6.38917489 29.04807063 9.67146020 8.78774029 29.04569589 8.28665416 6.38959121 29.04665171 6.89951152 8.79014874 29.04164162 12.44329094 3.98758174 0.00331546 11.05722189 1.58874922 29.04724467 9.67218238 3.98715610 29.04459654 2.74282160 1.58909814 0.00514431 15.21334266 8.79059953 29.04178630 13.82726491 6.38858862 29.04973069 12.44261682 8.78843256 29.04435657 5.51292925 6.38938651 29.04565318 8.28647426 1.58611110 29.04608577 6.89950064 3.98667794 29.04559159 5.51295995 1.58637754 0.00159091 4.12630175 3.98682398 0.00283987 12.44328925 7.18570965 2.28676375 11.05996659 4.78731948 2.28757518 9.67310756 7.18683370 2.28933895 13.83345224 4.78491813 2.30147356 11.05690535 9.58679133 2.28780847 4.13032420 2.39099824 2.30671433 8.28931915 9.58949301 2.28523559 12.45495282 2.39204961 2.30071181 8.28731978 4.78618035 2.27928014 6.90138855 7.18919635 2.27903174 5.51314718 4.78599926 2.28769778 15.21472383 7.18490754 2.28126558 9.67526688 2.38688120 2.28621146 13.82951059 9.58975590 2.28508161 6.89567556 2.38812844 2.28699762 16.60354460 9.59319056 2.28023102 5.50479510 3.18863171 4.55892895 4.13052574 5.58394901 4.55553911 2.75950421 3.19318917 4.59170675 12.44273060 5.58370359 4.54959528 6.90249712 0.78648992 4.54353698 11.06159617 7.98487485 4.54439228 4.12813117 0.78065334 4.55181053 13.83406105 7.98983232 4.53499615 9.67503819 5.57968036 4.54329149 8.29135198 3.17770093 4.52886580 6.90686183 5.59216543 4.52636032 11.06665844 3.18038111 4.54324035 8.28615363 7.98955896 4.53847518 1.36083284 0.79024288 4.54462412 5.51366064 7.99687274 4.52445100 9.67640956 0.78677384 4.54600033 6.90805962 3.98109964 6.77817722 5.51655327 1.56308412 6.84380051 4.10800077 3.98905663 6.91047405 8.28996830 1.57624667 6.85177453 5.52630516 6.41126418 6.80913053 15.21750757 8.78833223 6.84305590 13.81653113 6.40367743 6.83449996 12.44515395 8.78265762 6.84568311 2.73711445 1.56530236 6.85852863 12.42358442 3.98417914 6.85660565 11.05847521 1.57981566 6.85092765 9.68017160 3.98056292 6.84135255 9.67410658 8.77841749 6.84863425 8.29799218 6.38941627 6.84288042 6.90434541 8.78475825 6.84013381 11.05619393 6.38405545 6.85020134 7.62501661 3.47680964 9.31319352 7.52232946 5.02446246 9.14903287 5.28018919 4.31210456 9.33791480 4.04803095 5.28790684 9.26910881 7.02548984 4.23699001 9.49573127 4.29057052 4.33586837 9.20832449 8.69334167 4.34308229 11.75395886 6.55413821 5.59440393 12.15335833 7.24641356 4.32950802 11.99292104 -------------------------------------------------------------------------------------------------------- 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) : 0.4215989E+04 (-0.2538028E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000151 electrons x Angstroem Tr[quadrupol] -14400.831089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010771 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64143904 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400546.17369853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.37186343 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00123192 eigenvalues EBANDS = 2462.53095558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.98899439 eV energy without entropy = 4215.99022631 energy(sigma->0) = 4215.98940503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4321620E+04 (-0.3927895E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000151 electrons x Angstroem Tr[quadrupol] -14400.831089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010771 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64143904 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400546.17369853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.37186343 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00428818 eigenvalues EBANDS = -1859.08633322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.63135066 eV energy without entropy = -105.62706248 energy(sigma->0) = -105.62992127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3217282E+03 (-0.3007591E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000151 electrons x Angstroem Tr[quadrupol] -14400.831089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010771 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64143904 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400546.17369853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.37186343 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01369846 eigenvalues EBANDS = -2180.83253395 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.35956476 eV energy without entropy = -427.37326321 energy(sigma->0) = -427.36413091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8465406E+01 (-0.8367023E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000151 electrons x Angstroem Tr[quadrupol] -14400.831089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010771 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64143904 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400546.17369853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.37186343 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01388258 eigenvalues EBANDS = -2189.29812409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.82497077 eV energy without entropy = -435.83885335 energy(sigma->0) = -435.82959830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.2839981E+00 (-0.2832730E+00) number of electron 674.0000008 magnetization 69.8756445 augmentation part 188.3461252 magnetization 53.6294320 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000151 electrons x Angstroem Tr[quadrupol] -14400.831089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010771 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99329E+01 rms(broyden)= 0.99325E+01 rms(prec ) = 0.10008E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64143904 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400546.17369853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.37186343 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01389036 eigenvalues EBANDS = -2189.58212997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.10896887 eV energy without entropy = -436.12285923 energy(sigma->0) = -436.11359899 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.4695575E+02 (-0.1088913E+02) number of electron 674.0000009 magnetization 67.1297709 augmentation part 199.5203284 magnetization 50.8791104 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.841384 electrons x Angstroem Tr[quadrupol] -14387.861156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020711 eV added-field ion interaction 40.028886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72358E+01 rms(broyden)= 0.72351E+01 rms(prec ) = 0.77574E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8974 0.8974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.66038500 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399684.95492986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95945432 PAW double counting = 52059.52072626 -50351.42942194 entropy T*S EENTRO = 0.01074698 eigenvalues EBANDS = -2958.68792675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.15322289 eV energy without entropy = -389.16396988 energy(sigma->0) = -389.15680522 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11363 total energy-change (2. order) :-0.4090226E+03 (-0.4269531E+02) number of electron 674.0000008 magnetization 65.5957018 augmentation part 181.3175369 magnetization 47.4217006 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -6.574422 electrons x Angstroem Tr[quadrupol] -14391.035223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.264498 eV added-field ion interaction -450.087493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14842E+02 rms(broyden)= 0.14842E+02 rms(prec ) = 0.19994E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5991 1.0515 0.1467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 902.30021868 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400578.71524725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.16744043 PAW double counting = 55908.36165479 -54232.59239834 entropy T*S EENTRO = 0.00109308 eigenvalues EBANDS = -1942.46631749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -798.17581301 eV energy without entropy = -798.17690609 energy(sigma->0) = -798.17617737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10012 total energy-change (2. order) : 0.3032520E+03 (-0.1136490E+02) number of electron 674.0000008 magnetization 62.7166930 augmentation part 195.9942084 magnetization 50.5677614 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.381903 electrons x Angstroem Tr[quadrupol] -14404.894413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.165978 eV added-field ion interaction 127.532503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90140E+01 rms(broyden)= 0.90137E+01 rms(prec ) = 0.10194E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6280 1.3952 0.3341 0.1546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1481.01873470 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400281.51399445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.00810050 PAW double counting = 57796.22099947 -56144.46078349 entropy T*S EENTRO = -0.02107228 eigenvalues EBANDS = -2490.94354114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.92381360 eV energy without entropy = -494.90274132 energy(sigma->0) = -494.91678951 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10179 total energy-change (2. order) : 0.8293795E+02 (-0.6734347E+01) number of electron 674.0000008 magnetization 60.1873411 augmentation part 200.2806028 magnetization 48.4948820 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.230248 electrons x Angstroem Tr[quadrupol] -14379.655146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001551 eV added-field ion interaction -13.014956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55812E+01 rms(broyden)= 0.55808E+01 rms(prec ) = 0.74209E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7107 1.7227 0.6203 0.3806 0.1193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.63570300 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399652.30724329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.65925148 PAW double counting = 60578.86518489 -58957.38619369 entropy T*S EENTRO = -0.02435270 eigenvalues EBANDS = -2871.19595662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.98586384 eV energy without entropy = -411.96151114 energy(sigma->0) = -411.97774627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10257 total energy-change (2. order) : 0.2461180E+02 (-0.3965020E+01) number of electron 674.0000009 magnetization 58.4886912 augmentation part 200.2713241 magnetization 43.6466925 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.941156 electrons x Angstroem Tr[quadrupol] -14403.573219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.110236 eV added-field ion interaction -86.558893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40030E+01 rms(broyden)= 0.40029E+01 rms(prec ) = 0.56019E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6932 1.8788 0.5347 0.5347 0.3954 0.1223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1266.98308012 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400206.50793752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.34644664 PAW double counting = 61183.86130152 -59556.81696093 entropy T*S EENTRO = 0.00586768 eigenvalues EBANDS = -2226.01360325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.37406266 eV energy without entropy = -387.37993034 energy(sigma->0) = -387.37601855 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10266 total energy-change (2. order) : 0.1035915E+01 (-0.2133575E+01) number of electron 674.0000008 magnetization 56.5425367 augmentation part 200.2852403 magnetization 40.3929082 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.415680 electrons x Angstroem Tr[quadrupol] -14415.951986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005055 eV added-field ion interaction -14.815045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43111E+01 rms(broyden)= 0.43104E+01 rms(prec ) = 0.55183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6843 2.1822 0.7159 0.4358 0.4358 0.1237 0.2122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.83211007 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400415.91132680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88363321 PAW double counting = 61672.10550121 -60046.87720122 entropy T*S EENTRO = -0.01741500 eigenvalues EBANDS = -2087.12119249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.33814793 eV energy without entropy = -386.32073294 energy(sigma->0) = -386.33234293 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9987 total energy-change (2. order) : 0.8883499E+01 (-0.6537610E+00) number of electron 674.0000008 magnetization 55.7347477 augmentation part 200.4183403 magnetization 40.0708941 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.208550 electrons x Angstroem Tr[quadrupol] -14409.492065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001272 eV added-field ion interaction 8.055050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28959E+01 rms(broyden)= 0.28958E+01 rms(prec ) = 0.36606E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6519 2.0501 0.6478 0.6478 0.4223 0.4223 0.1231 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.70598708 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400278.02615706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.23086707 PAW double counting = 62463.36390777 -60847.14978615 entropy T*S EENTRO = 0.00364669 eigenvalues EBANDS = -2228.35085749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.45464900 eV energy without entropy = -377.45829569 energy(sigma->0) = -377.45586456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10167 total energy-change (2. order) : 0.1916800E+01 (-0.3423766E+00) number of electron 674.0000009 magnetization 55.0565214 augmentation part 200.9997090 magnetization 39.0540446 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.536431 electrons x Angstroem Tr[quadrupol] -14402.299507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008418 eV added-field ion interaction 19.118683 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23354E+01 rms(broyden)= 0.23353E+01 rms(prec ) = 0.30152E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6075 2.0590 0.5880 0.5880 0.4732 0.4732 0.1232 0.3306 0.2249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.76247425 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400107.11270404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.76956252 PAW double counting = 62092.27420906 -60473.50760192 entropy T*S EENTRO = -0.00372106 eigenvalues EBANDS = -2410.48781057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.53784866 eV energy without entropy = -375.53412760 energy(sigma->0) = -375.53660831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) : 0.5686500E+00 (-0.1469134E+00) number of electron 674.0000008 magnetization 53.6090455 augmentation part 201.0775699 magnetization 37.9814365 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.620705 electrons x Angstroem Tr[quadrupol] -14397.669761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011271 eV added-field ion interaction 20.270323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14196E+01 rms(broyden)= 0.14195E+01 rms(prec ) = 0.16465E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6213 2.1153 0.7538 0.7538 0.5893 0.4046 0.4046 0.1232 0.2465 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.91126158 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400017.47210382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.44147203 PAW double counting = 62082.64810664 -60463.93197759 entropy T*S EENTRO = -0.01377790 eigenvalues EBANDS = -2498.31992270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.96919867 eV energy without entropy = -374.95542077 energy(sigma->0) = -374.96460603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10385 total energy-change (2. order) :-0.3650425E+01 (-0.1091440E+00) number of electron 674.0000008 magnetization 51.4882718 augmentation part 201.1414475 magnetization 35.7447095 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.700787 electrons x Angstroem Tr[quadrupol] -14392.929779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014367 eV added-field ion interaction 22.885549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12748E+01 rms(broyden)= 0.12747E+01 rms(prec ) = 0.14302E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6283 2.0883 0.7951 0.7951 0.6388 0.6388 0.3810 0.3810 0.1232 0.2411 0.2004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.52339125 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399936.21108506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.09050882 PAW double counting = 62264.55206448 -60647.42395445 entropy T*S EENTRO = -0.00977607 eigenvalues EBANDS = -2580.90851575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.61962368 eV energy without entropy = -378.60984762 energy(sigma->0) = -378.61636499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10539 total energy-change (2. order) :-0.4544667E+01 (-0.1204225E+00) number of electron 674.0000008 magnetization 49.1922449 augmentation part 200.7376535 magnetization 33.8220777 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.720854 electrons x Angstroem Tr[quadrupol] -14394.269497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015202 eV added-field ion interaction 42.897674 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12467E+01 rms(broyden)= 0.12467E+01 rms(prec ) = 0.14523E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6586 1.8359 1.0654 1.0654 0.8012 0.8012 0.3909 0.3909 0.1232 0.3319 0.2473 0.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.53468217 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399980.81163008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.36301202 PAW double counting = 62295.72660001 -60677.05023853 entropy T*S EENTRO = -0.01403839 eigenvalues EBANDS = -2559.68042078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16429048 eV energy without entropy = -383.15025209 energy(sigma->0) = -383.15961101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11025 total energy-change (2. order) :-0.4141784E+01 (-0.1645352E+00) number of electron 674.0000008 magnetization 46.7490457 augmentation part 200.2819578 magnetization 31.5660855 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.554306 electrons x Angstroem Tr[quadrupol] -14396.689757 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008989 eV added-field ion interaction 26.371101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87157E+00 rms(broyden)= 0.87154E+00 rms(prec ) = 0.92956E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6752 1.7905 1.7905 0.9067 0.7450 0.7450 0.5844 0.3761 0.3761 0.1232 0.2512 0.2252 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.01432228 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400058.88824432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.49858697 PAW double counting = 62160.83767651 -60539.11112017 entropy T*S EENTRO = -0.00438252 eigenvalues EBANDS = -2469.42065611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.30607427 eV energy without entropy = -387.30169175 energy(sigma->0) = -387.30461343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10583 total energy-change (2. order) :-0.3798075E+01 (-0.9076083E-01) number of electron 674.0000008 magnetization 44.3159969 augmentation part 200.2359143 magnetization 29.6456606 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.543109 electrons x Angstroem Tr[quadrupol] -14396.371383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008629 eV added-field ion interaction 22.597540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64856E+00 rms(broyden)= 0.64854E+00 rms(prec ) = 0.69955E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6916 1.9229 1.9229 1.0435 0.7023 0.7023 0.6930 0.3949 0.3949 0.4194 0.1232 0.2484 0.2368 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.24112090 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400062.37024317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.84900526 PAW double counting = 62127.50318924 -60505.34961593 entropy T*S EENTRO = -0.00868785 eigenvalues EBANDS = -2463.73666123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.10414968 eV energy without entropy = -391.09546183 energy(sigma->0) = -391.10125373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10945 total energy-change (2. order) :-0.3464480E+01 (-0.8204302E-01) number of electron 674.0000008 magnetization 41.5841703 augmentation part 200.3483417 magnetization 27.8447944 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.651469 electrons x Angstroem Tr[quadrupol] -14394.948546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012416 eV added-field ion interaction 36.824878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75680E+00 rms(broyden)= 0.75679E+00 rms(prec ) = 0.89992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7197 2.1210 2.1210 0.9414 0.9414 0.7651 0.7651 0.5518 0.3910 0.3910 0.1232 0.2924 0.2548 0.2291 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.46467125 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400022.78996669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.56696425 PAW double counting = 62098.03059877 -60476.35163966 entropy T*S EENTRO = -0.01124320 eigenvalues EBANDS = -2518.24575750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.56862968 eV energy without entropy = -394.55738649 energy(sigma->0) = -394.56488195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11430 total energy-change (2. order) :-0.3243243E+01 (-0.9804221E-01) number of electron 674.0000008 magnetization 39.7269727 augmentation part 200.4387477 magnetization 27.0070109 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.730482 electrons x Angstroem Tr[quadrupol] -14393.820047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015611 eV added-field ion interaction 45.650089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91820E+00 rms(broyden)= 0.91819E+00 rms(prec ) = 0.11376E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7111 2.2146 2.2146 0.9753 0.9753 0.7916 0.7916 0.3871 0.3871 0.4489 0.1232 0.3524 0.3524 0.2360 0.2290 0.1866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.28668819 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399992.18792953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.65633811 PAW double counting = 62017.82725793 -60396.10805260 entropy T*S EENTRO = -0.01155701 eigenvalues EBANDS = -2559.04236047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.81187228 eV energy without entropy = -397.80031527 energy(sigma->0) = -397.80801995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.1523919E+01 (-0.4390696E-01) number of electron 674.0000008 magnetization 36.7448407 augmentation part 200.4168870 magnetization 24.6982742 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.747432 electrons x Angstroem Tr[quadrupol] -14393.661508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016344 eV added-field ion interaction 42.249249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92754E+00 rms(broyden)= 0.92754E+00 rms(prec ) = 0.11600E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7520 2.4219 2.4219 1.1796 1.1796 0.7161 0.7161 0.6416 0.6416 0.3846 0.3846 0.3435 0.1232 0.2401 0.2401 0.1872 0.2095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.88511543 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399989.67088943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.81568508 PAW double counting = 61969.99410012 -60348.10773696 entropy T*S EENTRO = -0.01317461 eigenvalues EBANDS = -2559.00663391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.33579120 eV energy without entropy = -399.32261659 energy(sigma->0) = -399.33139966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11743 total energy-change (2. order) :-0.2659625E+01 (-0.8392157E-01) number of electron 674.0000008 magnetization 31.6260783 augmentation part 200.3233394 magnetization 20.7273904 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.682257 electrons x Angstroem Tr[quadrupol] -14394.462173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013618 eV added-field ion interaction 36.529604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89123E+00 rms(broyden)= 0.89123E+00 rms(prec ) = 0.11170E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8088 3.2849 2.4291 1.3849 1.3849 0.7115 0.7115 0.6734 0.6734 0.3880 0.3880 0.4432 0.1232 0.2898 0.2493 0.2291 0.1873 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.16819628 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400007.85960717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.00504996 PAW double counting = 61903.11183825 -60280.86625356 entropy T*S EENTRO = -0.01718975 eigenvalues EBANDS = -2536.30519354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.99541643 eV energy without entropy = -401.97822668 energy(sigma->0) = -401.98968651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12686 total energy-change (2. order) :-0.3641007E+01 (-0.1667087E+00) number of electron 674.0000008 magnetization 29.2816588 augmentation part 200.1206422 magnetization 20.8125338 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.512646 electrons x Angstroem Tr[quadrupol] -14396.562263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007688 eV added-field ion interaction 25.918681 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80878E+00 rms(broyden)= 0.80877E+00 rms(prec ) = 0.99163E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7906 3.4550 2.4753 1.4304 1.4304 0.7128 0.7128 0.6650 0.6650 0.4690 0.3879 0.3879 0.1232 0.2875 0.2522 0.2280 0.1872 0.2038 0.1571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.56320206 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400049.61863752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.35688389 PAW double counting = 61811.74812206 -60189.07544511 entropy T*S EENTRO = -0.02827604 eigenvalues EBANDS = -2485.35001583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.63642341 eV energy without entropy = -405.60814737 energy(sigma->0) = -405.62699806 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11274 total energy-change (2. order) :-0.1358176E+01 (-0.2968321E-01) number of electron 674.0000008 magnetization 28.2477927 augmentation part 200.0654838 magnetization 20.8335170 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.418249 electrons x Angstroem Tr[quadrupol] -14397.671140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005118 eV added-field ion interaction 19.898195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71595E+00 rms(broyden)= 0.71595E+00 rms(prec ) = 0.86164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7649 3.5113 2.4744 1.4391 1.4391 0.7114 0.7114 0.6609 0.6609 0.4516 0.3885 0.3885 0.1232 0.2851 0.2498 0.2289 0.1873 0.1967 0.2121 0.2121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.54528704 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400066.93199761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.21426147 PAW double counting = 61758.37450726 -60135.50944176 entropy T*S EENTRO = -0.02496381 eigenvalues EBANDS = -2462.42999543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.99459974 eV energy without entropy = -406.96963593 energy(sigma->0) = -406.98627847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10603 total energy-change (2. order) :-0.6529925E+00 (-0.7327273E-02) number of electron 674.0000008 magnetization 26.3906743 augmentation part 200.0560379 magnetization 19.4333439 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.380359 electrons x Angstroem Tr[quadrupol] -14398.026987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004232 eV added-field ion interaction 16.960725 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69334E+00 rms(broyden)= 0.69334E+00 rms(prec ) = 0.82730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7720 3.6448 2.4561 1.4517 1.4517 0.7056 0.7056 0.6633 0.6633 0.5110 0.5110 0.3873 0.3873 0.4320 0.1232 0.2894 0.2490 0.2290 0.2054 0.1867 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.60870192 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400072.15735968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.65878428 PAW double counting = 61737.55621854 -60114.65498455 entropy T*S EENTRO = -0.02456834 eigenvalues EBANDS = -2454.40212746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.64759220 eV energy without entropy = -407.62302386 energy(sigma->0) = -407.63940275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11471 total energy-change (2. order) :-0.1048333E+01 (-0.1451433E-01) number of electron 674.0000008 magnetization 25.5656072 augmentation part 200.0331920 magnetization 19.5076949 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.320598 electrons x Angstroem Tr[quadrupol] -14398.819079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003007 eV added-field ion interaction 14.295906 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68829E+00 rms(broyden)= 0.68829E+00 rms(prec ) = 0.81182E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7366 3.6429 2.4492 1.4488 1.4488 0.7046 0.7046 0.6618 0.6618 0.4771 0.4771 0.3874 0.3874 0.4285 0.1232 0.2889 0.2487 0.2291 0.2042 0.1867 0.1867 0.1203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.94510887 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400081.04658491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.77230103 PAW double counting = 61711.84069211 -60088.94293819 entropy T*S EENTRO = -0.02084723 eigenvalues EBANDS = -2443.01139966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.69592489 eV energy without entropy = -408.67507766 energy(sigma->0) = -408.68897582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10688 total energy-change (2. order) :-0.3375098E+00 (-0.3030693E-02) number of electron 674.0000008 magnetization 27.9656681 augmentation part 200.0233064 magnetization 22.3130805 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.288536 electrons x Angstroem Tr[quadrupol] -14399.186525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002436 eV added-field ion interaction 12.866206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68621E+00 rms(broyden)= 0.68621E+00 rms(prec ) = 0.80975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8097 3.8202 2.2670 1.8401 1.4096 1.4096 0.7305 0.7305 0.6940 0.6940 0.6728 0.6728 0.3864 0.3864 0.4065 0.1232 0.2954 0.2527 0.2394 0.2312 0.1873 0.1933 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.51597978 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400085.25704920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.49438255 PAW double counting = 61701.49045898 -60078.58546442 entropy T*S EENTRO = -0.01832884 eigenvalues EBANDS = -2437.44115668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.03343474 eV energy without entropy = -409.01510590 energy(sigma->0) = -409.02732513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12043 total energy-change (2. order) : 0.1184764E+01 (-0.1312226E-01) number of electron 674.0000008 magnetization 31.4518494 augmentation part 200.0810773 magnetization 24.4992644 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.403143 electrons x Angstroem Tr[quadrupol] -14397.875712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004755 eV added-field ion interaction 17.976718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70332E+00 rms(broyden)= 0.70332E+00 rms(prec ) = 0.83266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9241 4.3052 3.9784 2.2230 1.3842 1.3842 0.9078 0.9078 0.7412 0.7412 0.6914 0.6914 0.4862 0.3859 0.3859 0.1232 0.3366 0.2969 0.2512 0.2496 0.2297 0.1873 0.1940 0.1714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.62417336 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400067.85225917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.57461928 PAW double counting = 61746.34932906 -60123.73220099 entropy T*S EENTRO = -0.02400629 eigenvalues EBANDS = -2459.55606917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.84867082 eV energy without entropy = -407.82466453 energy(sigma->0) = -407.84066872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12804 total energy-change (2. order) : 0.9644275E+00 (-0.1787796E-01) number of electron 674.0000008 magnetization 35.1207735 augmentation part 200.1254702 magnetization 26.2416357 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.517108 electrons x Angstroem Tr[quadrupol] -14396.408589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007823 eV added-field ion interaction 23.058581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69016E+00 rms(broyden)= 0.69015E+00 rms(prec ) = 0.81366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9811 6.1201 4.0103 2.2475 1.3717 1.3717 0.9962 0.9962 0.7343 0.7343 0.6957 0.6957 0.4894 0.3857 0.3857 0.1232 0.3213 0.3213 0.2801 0.2491 0.2321 0.2321 0.1873 0.1937 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.70296803 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400051.85914923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.64265364 PAW double counting = 61787.09209003 -60164.61220613 entropy T*S EENTRO = -0.01772333 eigenvalues EBANDS = -2480.60061944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.88424333 eV energy without entropy = -406.86652000 energy(sigma->0) = -406.87833556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12619 total energy-change (2. order) : 0.4369364E+00 (-0.1231617E-01) number of electron 674.0000008 magnetization 32.0866778 augmentation part 200.1230047 magnetization 21.8918423 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.597591 electrons x Angstroem Tr[quadrupol] -14395.323438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010447 eV added-field ion interaction 26.647434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68809E+00 rms(broyden)= 0.68808E+00 rms(prec ) = 0.77874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8707 4.3990 3.1906 2.1731 1.3637 1.3637 0.8401 0.9790 0.9790 0.7358 0.7358 0.6966 0.6966 0.5381 0.3857 0.3857 0.3502 0.1232 0.3003 0.2644 0.2493 0.2306 0.2360 0.1873 0.1938 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.28919627 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400043.19961954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.31931302 PAW double counting = 61811.87252721 -60189.35269165 entropy T*S EENTRO = -0.00846002 eigenvalues EBANDS = -2493.13531531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.44730692 eV energy without entropy = -406.43884690 energy(sigma->0) = -406.44448692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11324 total energy-change (2. order) :-0.1360013E+01 (-0.7262062E-02) number of electron 674.0000008 magnetization 18.2217909 augmentation part 200.1070652 magnetization 8.9905083 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.521448 electrons x Angstroem Tr[quadrupol] -14396.432362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007955 eV added-field ion interaction 23.252079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67025E+00 rms(broyden)= 0.67025E+00 rms(prec ) = 0.77122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9847 7.1270 2.2866 2.2866 2.0713 1.4639 1.4639 1.0050 1.0050 0.7320 0.7320 0.6785 0.6785 0.6258 0.3855 0.3855 0.4188 0.3605 0.1232 0.2950 0.2508 0.2461 0.2300 0.1874 0.1938 0.1976 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.89633414 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400055.18484152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.87382929 PAW double counting = 61791.87751178 -60169.37366640 entropy T*S EENTRO = -0.01323409 eigenvalues EBANDS = -2477.65099592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.80731963 eV energy without entropy = -407.79408554 energy(sigma->0) = -407.80290826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16237 total energy-change (2. order) :-0.4344631E+01 (-0.2183850E+00) number of electron 674.0000008 magnetization 6.4745076 augmentation part 199.9776575 magnetization 3.2467905 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.029831 electrons x Angstroem Tr[quadrupol] -14403.091806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 0.796180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62905E+00 rms(broyden)= 0.62900E+00 rms(prec ) = 0.65381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0840 9.5469 2.6650 2.6650 2.0304 1.5327 1.5327 1.0252 1.0252 0.7308 0.7308 0.6952 0.6952 0.5415 0.5415 0.3857 0.3857 0.3679 0.1232 0.3008 0.2804 0.2494 0.2454 0.2299 0.1712 0.1873 0.1940 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.44836373 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400138.98455428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.84515900 PAW double counting = 61661.55131832 -60038.83429371 entropy T*S EENTRO = -0.00145630 eigenvalues EBANDS = -2371.94423010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.15195026 eV energy without entropy = -412.15049395 energy(sigma->0) = -412.15146482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15451 total energy-change (2. order) :-0.2190506E+01 (-0.7116093E-01) number of electron 674.0000008 magnetization 1.5795460 augmentation part 199.9458958 magnetization 0.4693464 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.373681 electrons x Angstroem Tr[quadrupol] -14408.532294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004085 eV added-field ion interaction -23.352482 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43047E+00 rms(broyden)= 0.43045E+00 rms(prec ) = 0.43953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1383 11.8628 2.5617 2.5617 1.9526 1.6055 1.6055 0.7295 0.7295 0.7370 0.7370 0.7970 0.7970 0.7381 0.7381 0.3857 0.3857 0.1232 0.3807 0.3526 0.3325 0.2913 0.2486 0.2463 0.2299 0.1712 0.1874 0.1940 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.29564278 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400205.18937007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.89364620 PAW double counting = 61558.30650126 -59935.31689873 entropy T*S EENTRO = 0.00917227 eigenvalues EBANDS = -2282.10889346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34245665 eV energy without entropy = -414.35162892 energy(sigma->0) = -414.34551407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13410 total energy-change (2. order) :-0.4134798E+00 (-0.1885123E-01) number of electron 674.0000008 magnetization 1.7317735 augmentation part 199.9662281 magnetization 1.8198771 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.545280 electrons x Angstroem Tr[quadrupol] -14410.784399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008698 eV added-field ion interaction -40.583928 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47284E+00 rms(broyden)= 0.47284E+00 rms(prec ) = 0.52028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1469 12.6390 2.4903 2.4903 1.8944 1.6828 1.6828 0.9646 0.8220 0.8220 0.7345 0.7345 0.7551 0.7551 0.5296 0.5296 0.3857 0.3857 0.4406 0.3557 0.1232 0.2995 0.2781 0.2493 0.2444 0.2300 0.1712 0.1874 0.1939 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.05958367 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400233.60213521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59842172 PAW double counting = 61544.32853719 -59921.53272451 entropy T*S EENTRO = 0.00593938 eigenvalues EBANDS = -2236.38130174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.75593640 eV energy without entropy = -414.76187578 energy(sigma->0) = -414.75791619 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11156 total energy-change (2. order) : 0.6055791E-01 (-0.3839885E-02) number of electron 674.0000008 magnetization 2.9008102 augmentation part 199.9708404 magnetization 3.0111907 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.539937 electrons x Angstroem Tr[quadrupol] -14410.890026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008529 eV added-field ion interaction -43.408171 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47264E+00 rms(broyden)= 0.47264E+00 rms(prec ) = 0.55737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1774 13.6789 2.6038 2.6038 1.8167 1.7412 1.7412 0.9769 0.9769 0.7321 0.7321 0.8914 0.8914 0.6525 0.6525 0.6625 0.3857 0.3857 0.4540 0.3594 0.1232 0.3100 0.2889 0.2498 0.2448 0.2299 0.1712 0.1976 0.1939 0.1875 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.23550973 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400233.67252383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.69571519 PAW double counting = 61562.64786186 -59940.02245096 entropy T*S EENTRO = 0.01011852 eigenvalues EBANDS = -2233.35735209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.69537849 eV energy without entropy = -414.70549701 energy(sigma->0) = -414.69875133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11634 total energy-change (2. order) :-0.6051371E+00 (-0.7059671E-02) number of electron 674.0000008 magnetization 2.6678720 augmentation part 199.9728105 magnetization 2.6621837 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.517440 electrons x Angstroem Tr[quadrupol] -14410.486539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007833 eV added-field ion interaction -43.143385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41446E+00 rms(broyden)= 0.41445E+00 rms(prec ) = 0.51613E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2269 15.3499 2.7194 2.7194 1.8444 1.8444 1.6947 1.0489 1.0489 0.9924 0.9924 0.7304 0.7304 0.6796 0.6796 0.5511 0.5511 0.3857 0.3857 0.3811 0.3567 0.1232 0.2995 0.2840 0.2490 0.2451 0.2300 0.1940 0.1874 0.1895 0.1712 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.50099174 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400225.02229921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.05955018 PAW double counting = 61595.07249685 -59972.69474051 entropy T*S EENTRO = 0.00532808 eigenvalues EBANDS = -2241.98958586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30051563 eV energy without entropy = -415.30584372 energy(sigma->0) = -415.30229166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11560 total energy-change (2. order) :-0.5187405E+00 (-0.6344492E-02) number of electron 674.0000008 magnetization 1.2965872 augmentation part 199.9627074 magnetization 1.2502485 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.540270 electrons x Angstroem Tr[quadrupol] -14410.097107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008539 eV added-field ion interaction -46.658887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28306E+00 rms(broyden)= 0.28305E+00 rms(prec ) = 0.32859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2921 17.9303 2.5870 2.5870 1.9492 1.9492 1.6343 1.2438 1.2438 0.9596 0.9596 0.7299 0.7299 0.7269 0.7269 0.5906 0.5906 0.3857 0.3857 0.4349 0.3598 0.1232 0.3233 0.2932 0.2670 0.2494 0.2445 0.2300 0.1939 0.1874 0.1898 0.1712 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.98478374 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400214.62538580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38298368 PAW double counting = 61616.24610551 -59994.07448640 entropy T*S EENTRO = 0.00680081 eigenvalues EBANDS = -2248.50780075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.81925613 eV energy without entropy = -415.82605693 energy(sigma->0) = -415.82152306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.6205403E+00 (-0.3721068E-02) number of electron 674.0000008 magnetization 0.4081432 augmentation part 199.9946109 magnetization 0.5557548 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.565303 electrons x Angstroem Tr[quadrupol] -14409.979318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009349 eV added-field ion interaction -48.820791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20837E+00 rms(broyden)= 0.20837E+00 rms(prec ) = 0.22531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3253 19.8727 2.3650 2.3650 1.9973 1.9973 1.6770 1.3814 1.3814 0.9466 0.9466 0.7305 0.7305 0.7643 0.7643 0.5854 0.5854 0.3857 0.3857 0.4501 0.4501 0.1232 0.3554 0.3203 0.2928 0.2533 0.2299 0.2451 0.2421 0.1939 0.1874 0.1898 0.1712 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.82207012 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400200.11205811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.57272628 PAW double counting = 61619.71942912 -59997.74320591 entropy T*S EENTRO = 0.00402313 eigenvalues EBANDS = -2260.47052411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43979638 eV energy without entropy = -416.44381951 energy(sigma->0) = -416.44113743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10363 total energy-change (2. order) :-0.1798607E+00 (-0.1338971E-02) number of electron 674.0000008 magnetization 0.3404211 augmentation part 200.0234550 magnetization 0.6456816 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.563370 electrons x Angstroem Tr[quadrupol] -14410.080788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009285 eV added-field ion interaction -46.972959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19692E+00 rms(broyden)= 0.19691E+00 rms(prec ) = 0.22090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3420 21.0194 2.2984 2.2984 2.1523 2.1523 1.6610 1.4009 1.4009 0.9476 0.9476 0.7315 0.7315 0.7808 0.7808 0.5705 0.5705 0.5636 0.5636 0.3857 0.3857 0.3575 0.3575 0.1232 0.2971 0.2807 0.2478 0.2464 0.2305 0.2327 0.1939 0.1874 0.1900 0.1712 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.66996526 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400191.05055511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.28448621 PAW double counting = 61617.71755620 -59995.85008558 entropy T*S EENTRO = 0.00564603 eigenvalues EBANDS = -2271.16441317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61965707 eV energy without entropy = -416.62530310 energy(sigma->0) = -416.62153908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10258 total energy-change (2. order) :-0.1118146E+00 (-0.6624864E-03) number of electron 674.0000008 magnetization 0.3783419 augmentation part 200.0466603 magnetization 0.6949595 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.538468 electrons x Angstroem Tr[quadrupol] -14409.836050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008482 eV added-field ion interaction -43.290052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19255E+00 rms(broyden)= 0.19255E+00 rms(prec ) = 0.22105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3433 21.6400 2.3105 2.3105 2.3240 2.3240 1.5593 1.3659 1.3659 0.9157 0.9157 0.8769 0.8769 0.7319 0.7319 0.6701 0.6701 0.5608 0.5608 0.3857 0.3857 0.3892 0.3627 0.1232 0.3034 0.2888 0.2300 0.2490 0.2490 0.2410 0.1938 0.1873 0.1903 0.1852 0.1713 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.35367545 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400179.15673829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09300959 PAW double counting = 61622.15713161 -60000.38697589 entropy T*S EENTRO = 0.00448776 eigenvalues EBANDS = -2286.56380497 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73147165 eV energy without entropy = -416.73595941 energy(sigma->0) = -416.73296757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10628 total energy-change (2. order) :-0.9078819E-01 (-0.6452767E-03) number of electron 674.0000008 magnetization 0.9098861 augmentation part 200.0714030 magnetization 1.1998098 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.497238 electrons x Angstroem Tr[quadrupol] -14409.340859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007233 eV added-field ion interaction -38.491845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17147E+00 rms(broyden)= 0.17147E+00 rms(prec ) = 0.20295E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3312 21.5577 2.3649 2.3649 2.4212 2.4212 1.4951 1.3439 1.3439 1.0133 1.0133 0.9345 0.9345 0.7304 0.7304 0.7223 0.7223 0.5655 0.5655 0.3857 0.3857 0.4487 0.1232 0.3617 0.3411 0.2995 0.2870 0.2300 0.2507 0.2450 0.2399 0.1939 0.1874 0.1899 0.1713 0.1706 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.15313168 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400161.40871500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89654750 PAW double counting = 61630.35760214 -60008.71199860 entropy T*S EENTRO = 0.00444413 eigenvalues EBANDS = -2308.88101478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82225984 eV energy without entropy = -416.82670397 energy(sigma->0) = -416.82374121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10963 total energy-change (2. order) :-0.8274630E-01 (-0.6953704E-03) number of electron 674.0000008 magnetization 1.4823238 augmentation part 200.0862633 magnetization 1.6445350 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.432934 electrons x Angstroem Tr[quadrupol] -14408.428827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005483 eV added-field ion interaction -33.513944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14653E+00 rms(broyden)= 0.14652E+00 rms(prec ) = 0.17660E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3169 21.5533 2.3861 2.3861 2.4358 2.4358 1.5353 1.3433 1.3433 1.0738 1.0738 0.9963 0.9963 0.7300 0.7300 0.7269 0.7269 0.5774 0.5211 0.5211 0.3857 0.3857 0.4213 0.1232 0.3465 0.3465 0.2962 0.2848 0.2300 0.2497 0.2459 0.2396 0.1939 0.1874 0.1899 0.1712 0.1699 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.13278210 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400137.89402915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70965631 PAW double counting = 61640.10338628 -60018.53500417 entropy T*S EENTRO = 0.00336241 eigenvalues EBANDS = -2337.19290300 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90500613 eV energy without entropy = -416.90836854 energy(sigma->0) = -416.90612694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11199 total energy-change (2. order) :-0.7551655E-01 (-0.7721515E-03) number of electron 674.0000008 magnetization 1.8440752 augmentation part 200.1088934 magnetization 1.8568324 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.355060 electrons x Angstroem Tr[quadrupol] -14407.298920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003688 eV added-field ion interaction -26.426267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12749E+00 rms(broyden)= 0.12749E+00 rms(prec ) = 0.15318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3144 21.5686 2.3850 2.3850 2.4910 2.4910 1.8740 1.3744 1.3744 1.0902 1.0902 0.9802 0.9802 0.7298 0.7298 0.7843 0.7843 0.6324 0.6324 0.5259 0.5259 0.3857 0.3857 0.3601 0.3601 0.1232 0.3010 0.2906 0.2715 0.2503 0.2453 0.2300 0.2376 0.1939 0.1874 0.1899 0.1713 0.1698 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.22225434 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400108.18996993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51866290 PAW double counting = 61645.20659459 -60023.68240677 entropy T*S EENTRO = 0.00229927 eigenvalues EBANDS = -2373.82570018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98052269 eV energy without entropy = -416.98282196 energy(sigma->0) = -416.98128911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11777 total energy-change (2. order) :-0.1140993E+00 (-0.1084808E-02) number of electron 674.0000008 magnetization 1.8548542 augmentation part 200.1381030 magnetization 1.7177728 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.253548 electrons x Angstroem Tr[quadrupol] -14405.827883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001881 eV added-field ion interaction -18.114459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95661E-01 rms(broyden)= 0.95659E-01 rms(prec ) = 0.11145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3181 21.5663 2.7016 2.7016 2.3857 2.3857 2.1765 1.4282 1.4282 1.1668 1.1668 0.8885 0.8885 0.8525 0.8525 0.7302 0.7302 0.6888 0.6888 0.5359 0.5359 0.3857 0.3857 0.4154 0.1232 0.3530 0.3530 0.3007 0.2870 0.2620 0.2505 0.2454 0.2300 0.2379 0.1939 0.1874 0.1899 0.1713 0.1697 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.53586976 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400070.77794589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27232402 PAW double counting = 61645.41401624 -60023.91359401 entropy T*S EENTRO = 0.00210642 eigenvalues EBANDS = -2419.39514160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09462198 eV energy without entropy = -417.09672839 energy(sigma->0) = -417.09532411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12226 total energy-change (2. order) :-0.1559688E+00 (-0.1412162E-02) number of electron 674.0000008 magnetization 1.5019070 augmentation part 200.1700079 magnetization 1.2565169 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.135550 electrons x Angstroem Tr[quadrupol] -14404.121615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000538 eV added-field ion interaction -8.066510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63382E-01 rms(broyden)= 0.63377E-01 rms(prec ) = 0.66469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3252 21.6448 2.8914 2.8914 2.3996 2.3996 2.3716 1.5702 1.5702 1.1988 1.1988 0.8801 0.8801 0.7303 0.7303 0.8192 0.8192 0.7711 0.7711 0.5653 0.5653 0.5167 0.3857 0.3857 0.1232 0.3653 0.3653 0.3173 0.2993 0.2865 0.2529 0.2500 0.2458 0.2300 0.2367 0.1939 0.1874 0.1899 0.1713 0.1698 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.58516182 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -400027.69630706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97996220 PAW double counting = 61644.36431515 -60022.87960495 entropy T*S EENTRO = 0.00189698 eigenvalues EBANDS = -2472.37375797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25059075 eV energy without entropy = -417.25248773 energy(sigma->0) = -417.25122308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11547 total energy-change (2. order) :-0.1169030E+00 (-0.8297751E-03) number of electron 674.0000008 magnetization 0.9871138 augmentation part 200.1871915 magnetization 0.7506473 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.052861 electrons x Angstroem Tr[quadrupol] -14402.877819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction -2.199438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56721E-01 rms(broyden)= 0.56718E-01 rms(prec ) = 0.58130E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3307 21.7518 3.7635 2.4083 2.4083 2.3906 2.3906 1.7512 1.7512 1.2341 1.2341 0.8652 0.8652 0.7302 0.7302 0.8444 0.8444 0.8173 0.8173 0.6263 0.5471 0.5471 0.3857 0.3857 0.4491 0.1232 0.3686 0.3530 0.3100 0.2929 0.2855 0.2493 0.2493 0.2447 0.2300 0.2366 0.1939 0.1874 0.1899 0.1713 0.1698 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.45268949 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399997.36055964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77711864 PAW double counting = 61649.04794067 -60027.60929839 entropy T*S EENTRO = 0.00172612 eigenvalues EBANDS = -2508.44485370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36749372 eV energy without entropy = -417.36921984 energy(sigma->0) = -417.36806909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11520 total energy-change (2. order) :-0.5721845E-01 (-0.8344654E-03) number of electron 674.0000008 magnetization 0.8506590 augmentation part 200.2009032 magnetization 0.6896275 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.003082 electrons x Angstroem Tr[quadrupol] -14401.739759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.100654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53790E-01 rms(broyden)= 0.53789E-01 rms(prec ) = 0.58532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3698 21.7924 5.8422 2.4050 2.4050 2.2957 2.2957 2.1915 1.3009 1.3009 1.1703 1.1703 0.9835 0.8669 0.8669 0.7302 0.7302 0.7898 0.7898 0.6972 0.6972 0.5342 0.5342 0.3857 0.3857 0.3945 0.1232 0.3517 0.3517 0.3009 0.2897 0.2747 0.2501 0.2300 0.2459 0.2438 0.2363 0.1939 0.1874 0.1899 0.1713 0.1698 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.75286356 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399971.78399880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65250169 PAW double counting = 61658.58865614 -60037.23651813 entropy T*S EENTRO = 0.00113313 eigenvalues EBANDS = -2536.16709284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42471217 eV energy without entropy = -417.42584530 energy(sigma->0) = -417.42508988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12004 total energy-change (2. order) :-0.5162811E-01 (-0.1097947E-02) number of electron 674.0000008 magnetization 0.6855323 augmentation part 200.2160809 magnetization 0.5357701 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.070063 electrons x Angstroem Tr[quadrupol] -14400.349691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000144 eV added-field ion interaction 2.079014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53390E-01 rms(broyden)= 0.53389E-01 rms(prec ) = 0.59963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3905 21.9831 7.0483 2.4102 2.4102 2.4632 2.2210 2.2210 1.3334 1.3334 1.3080 1.3080 0.8791 0.8791 0.7303 0.7303 0.7853 0.7853 0.8170 0.8170 0.6819 0.5426 0.5426 0.3857 0.3857 0.4639 0.1232 0.3593 0.3593 0.3383 0.3003 0.2887 0.2731 0.2501 0.2300 0.2456 0.2436 0.2361 0.1939 0.1874 0.1899 0.1713 0.1698 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.73108013 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399943.57047447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54478234 PAW double counting = 61671.67004644 -60050.42491622 entropy T*S EENTRO = 0.00093065 eigenvalues EBANDS = -2566.19553224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.47634028 eV energy without entropy = -417.47727093 energy(sigma->0) = -417.47665049 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.6108719E-01 (-0.3800495E-03) number of electron 674.0000008 magnetization 0.4048922 augmentation part 200.2191900 magnetization 0.2841555 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.101339 electrons x Angstroem Tr[quadrupol] -14399.811656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000300 eV added-field ion interaction 7.240033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46523E-01 rms(broyden)= 0.46522E-01 rms(prec ) = 0.51354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4086 22.1939 8.0662 2.4131 2.4131 2.5908 2.1940 2.1940 1.4220 1.4220 1.3248 1.3248 0.8839 0.8839 0.9190 0.9190 0.7303 0.7303 0.7829 0.7829 0.6224 0.6224 0.5485 0.5485 0.3857 0.3857 0.1232 0.3881 0.3568 0.3568 0.3132 0.2978 0.2870 0.2692 0.2499 0.2300 0.2460 0.2429 0.2362 0.1939 0.1874 0.1899 0.1713 0.1698 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.89194205 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399931.13394972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.46329397 PAW double counting = 61678.86652113 -60057.67453746 entropy T*S EENTRO = 0.00072140 eigenvalues EBANDS = -2583.71916193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53742747 eV energy without entropy = -417.53814887 energy(sigma->0) = -417.53766794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11426 total energy-change (2. order) :-0.9658426E-01 (-0.4070646E-03) number of electron 674.0000008 magnetization -0.2779163 augmentation part 200.2140636 magnetization -0.3411711 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.119121 electrons x Angstroem Tr[quadrupol] -14399.359497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000415 eV added-field ion interaction 6.022581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35340E-01 rms(broyden)= 0.35339E-01 rms(prec ) = 0.38294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4019 23.1145 5.5169 2.4065 2.4065 2.6656 1.8052 1.7378 1.7378 1.2354 1.2354 0.8801 0.8801 0.6730 0.6730 0.7819 0.7819 0.6738 0.6738 0.5306 0.5306 0.4544 0.1124 0.3664 0.3664 0.3324 0.3324 0.1663 0.1712 0.1697 0.1897 0.1897 0.1934 0.2939 0.2939 0.2819 0.2612 0.2488 0.2327 0.2430 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.67437556 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399924.65635981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36649905 PAW double counting = 61682.27006139 -60061.08851249 entropy T*S EENTRO = 0.00065419 eigenvalues EBANDS = -2588.96847270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63401173 eV energy without entropy = -417.63466592 energy(sigma->0) = -417.63422980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12330 total energy-change (2. order) :-0.5953461E-02 (-0.6311526E-03) number of electron 674.0000008 magnetization 0.1554088 augmentation part 200.1953733 magnetization 0.2612818 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.032026 electrons x Angstroem Tr[quadrupol] -14400.322801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction 1.332549 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33565E-01 rms(broyden)= 0.33561E-01 rms(prec ) = 0.36542E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 22.6942 7.1030 2.4285 2.4285 2.7957 1.8868 1.8868 1.8556 1.2504 1.2504 0.8792 0.8792 0.7122 0.7122 0.8048 0.8048 0.6813 0.6813 0.5339 0.5339 0.4704 0.1156 0.3766 0.3766 0.3430 0.3430 0.1663 0.1712 0.1697 0.1898 0.1898 0.1933 0.2971 0.2971 0.2844 0.2762 0.2329 0.2365 0.2409 0.2479 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.98472868 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399948.69638820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43816095 PAW double counting = 61669.72548274 -60048.45167146 entropy T*S EENTRO = 0.00128969 eigenvalues EBANDS = -2560.40931067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63996519 eV energy without entropy = -417.64125488 energy(sigma->0) = -417.64039509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11518 total energy-change (2. order) :-0.5919898E-01 (-0.3608760E-03) number of electron 674.0000008 magnetization 0.1934180 augmentation part 200.1849683 magnetization 0.1958646 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.047828 electrons x Angstroem Tr[quadrupol] -14399.816037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction 3.702427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16089E-01 rms(broyden)= 0.16088E-01 rms(prec ) = 0.17128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4395 22.6021 8.3928 2.4157 2.4157 2.8306 1.9605 1.9605 1.8860 1.2741 1.2741 0.8297 0.8297 0.8470 0.8470 0.8503 0.8503 0.6936 0.6936 0.5487 0.5487 0.4681 0.4681 0.1259 0.3857 0.3542 0.3542 0.1663 0.1712 0.1697 0.1906 0.1906 0.1928 0.3055 0.3055 0.2896 0.2896 0.2725 0.2319 0.2363 0.2422 0.2478 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.35457004 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399941.74357700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39294387 PAW double counting = 61671.53122088 -60050.21845538 entropy T*S EENTRO = 0.00094900 eigenvalues EBANDS = -2569.78455867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69916417 eV energy without entropy = -417.70011317 energy(sigma->0) = -417.69948050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10745 total energy-change (2. order) :-0.3445509E-01 (-0.9809560E-04) number of electron 674.0000008 magnetization 0.0797491 augmentation part 200.1788591 magnetization 0.0613162 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.044177 electrons x Angstroem Tr[quadrupol] -14399.636428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000057 eV added-field ion interaction 2.497117 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13921E-01 rms(broyden)= 0.13920E-01 rms(prec ) = 0.15707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4440 22.8176 9.0670 2.4211 2.4211 2.8323 1.9958 1.9958 1.8428 1.2739 1.2739 0.8338 0.8338 0.9174 0.9174 0.8858 0.8858 0.7151 0.7151 0.5467 0.5467 0.4967 0.4967 0.4080 0.1233 0.3544 0.3544 0.3419 0.3419 0.1663 0.1713 0.1698 0.1928 0.1905 0.1905 0.3015 0.2896 0.2896 0.2731 0.2320 0.2483 0.2458 0.2363 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.14926985 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399940.30550114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36166926 PAW double counting = 61669.74251291 -60048.39686236 entropy T*S EENTRO = 0.00098155 eigenvalues EBANDS = -2570.05343241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73361926 eV energy without entropy = -417.73460081 energy(sigma->0) = -417.73394644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10420 total energy-change (2. order) :-0.2928154E-01 (-0.3738422E-04) number of electron 674.0000008 magnetization 0.0429676 augmentation part 200.1798702 magnetization 0.0406943 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.033100 electrons x Angstroem Tr[quadrupol] -14399.609811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction 1.475988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12413E-01 rms(broyden)= 0.12413E-01 rms(prec ) = 0.16253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4617 22.7746 10.2404 2.4291 2.4291 2.7708 2.1283 2.1283 1.6095 1.2666 1.2666 1.2000 1.2000 0.8647 0.8647 0.8314 0.7436 0.7436 0.7008 0.7008 0.5777 0.5342 0.5342 0.4295 0.1197 0.3855 0.3855 0.3532 0.3532 0.1664 0.1712 0.1698 0.1928 0.1906 0.1906 0.3108 0.3027 0.2904 0.2904 0.2713 0.2324 0.2484 0.2455 0.2359 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.12816565 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399939.99118369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32655119 PAW double counting = 61666.94234826 -60045.58420296 entropy T*S EENTRO = 0.00096176 eigenvalues EBANDS = -2569.35328409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.76290079 eV energy without entropy = -417.76386255 energy(sigma->0) = -417.76322138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11099 total energy-change (2. order) :-0.4523260E-01 (-0.4958752E-04) number of electron 674.0000008 magnetization 0.0375639 augmentation part 200.1818926 magnetization 0.0363323 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.022914 electrons x Angstroem Tr[quadrupol] -14399.572867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 0.885029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11204E-01 rms(broyden)= 0.11204E-01 rms(prec ) = 0.15412E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 20.3759 7.6589 2.6151 2.6151 2.3943 1.9788 1.8064 1.8064 1.2054 1.2054 1.0450 0.6296 0.6296 0.8105 0.7161 0.5800 0.5800 0.6027 0.5120 0.5120 0.4728 0.3817 0.3688 0.3614 0.3370 0.1629 0.1655 0.1719 0.1694 0.1898 0.1939 0.2191 0.3001 0.2949 0.2813 0.2712 0.2342 0.2487 0.2457 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.53722294 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399939.52600432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27643423 PAW double counting = 61664.72354472 -60043.35986195 entropy T*S EENTRO = 0.00102571 eigenvalues EBANDS = -2569.22823782 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80813339 eV energy without entropy = -417.80915911 energy(sigma->0) = -417.80847530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10610 total energy-change (2. order) :-0.1758009E-01 (-0.1864187E-04) number of electron 674.0000008 magnetization 0.0330260 augmentation part 200.1830702 magnetization 0.0332390 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.017621 electrons x Angstroem Tr[quadrupol] -14399.654844 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 1.258950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48885E-02 rms(broyden)= 0.48876E-02 rms(prec ) = 0.54926E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3960 20.3372 8.3008 2.6102 2.6102 2.2976 2.1878 1.9936 1.9936 1.2141 1.2141 0.9339 0.9339 0.8223 0.6307 0.6307 0.6032 0.5691 0.5691 0.5471 0.5152 0.4988 0.4347 0.1462 0.3853 0.3590 0.3590 0.1661 0.1714 0.1694 0.1898 0.1939 0.3170 0.2158 0.2993 0.2934 0.2816 0.2712 0.2343 0.2487 0.2401 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.91115062 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399941.25455731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26330683 PAW double counting = 61664.23629888 -60042.87691818 entropy T*S EENTRO = 0.00114791 eigenvalues EBANDS = -2567.87388533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82571348 eV energy without entropy = -417.82686140 energy(sigma->0) = -417.82609612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9941 total energy-change (2. order) :-0.2319763E-01 (-0.1557451E-04) number of electron 674.0000008 magnetization 0.0243992 augmentation part 200.1814385 magnetization 0.0223540 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.004100 electrons x Angstroem Tr[quadrupol] -14399.699613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.354114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64396E-02 rms(broyden)= 0.64392E-02 rms(prec ) = 0.90472E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4054 20.3535 8.9211 2.6098 2.6098 2.4131 2.4131 2.0754 2.0754 1.2036 1.2036 0.9573 0.9573 0.8079 0.6341 0.6341 0.6538 0.6538 0.5821 0.5821 0.5201 0.5201 0.4797 0.3933 0.3863 0.3576 0.3576 0.1527 0.1660 0.1713 0.1695 0.1899 0.1939 0.2163 0.3058 0.2995 0.2341 0.2401 0.2486 0.2455 0.2874 0.2802 0.2711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.00632317 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399943.09167306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24535272 PAW double counting = 61663.86372004 -60042.50181031 entropy T*S EENTRO = 0.00112476 eigenvalues EBANDS = -2565.13969152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84891111 eV energy without entropy = -417.85003587 energy(sigma->0) = -417.84928603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9662 total energy-change (2. order) :-0.1029232E-01 (-0.1156126E-04) number of electron 674.0000008 magnetization 0.0206900 augmentation part 200.1810105 magnetization 0.0187249 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.007313 electrons x Angstroem Tr[quadrupol] -14399.765788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.675174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54586E-02 rms(broyden)= 0.54583E-02 rms(prec ) = 0.78154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4229 20.3475 9.7438 2.6086 2.6086 2.7217 2.7217 2.0555 2.0555 1.1757 1.1757 1.1517 0.9002 0.9002 0.9055 0.6257 0.6257 0.6249 0.5937 0.5937 0.5202 0.5202 0.5015 0.4200 0.3857 0.3608 0.3608 0.1530 0.1660 0.1713 0.1694 0.1898 0.1939 0.2163 0.3238 0.2341 0.2402 0.2484 0.2454 0.3019 0.2946 0.2821 0.2780 0.2710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.97703436 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399945.16133895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23918353 PAW double counting = 61663.38979320 -60042.02855795 entropy T*S EENTRO = 0.00111439 eigenvalues EBANDS = -2562.04417510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85920343 eV energy without entropy = -417.86031783 energy(sigma->0) = -417.85957490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9408 total energy-change (2. order) :-0.4473480E-02 (-0.1062192E-04) number of electron 674.0000008 magnetization 0.0060185 augmentation part 200.1804151 magnetization 0.0037024 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.018608 electrons x Angstroem Tr[quadrupol] -14399.864413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -1.718067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25986E-02 rms(broyden)= 0.25978E-02 rms(prec ) = 0.28991E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4255 20.3660 10.1921 3.2763 2.5937 2.5937 2.4609 1.9508 1.9508 1.5653 1.2400 1.2400 0.9905 0.6822 0.6822 0.8307 0.8307 0.6147 0.6147 0.5361 0.5361 0.5485 0.5485 0.4122 0.4122 0.1438 0.3861 0.3585 0.3585 0.1660 0.1713 0.1695 0.1898 0.1939 0.3189 0.2153 0.3014 0.2957 0.2802 0.2339 0.2402 0.2487 0.2454 0.2634 0.2713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.93413243 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399947.79695889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23971459 PAW double counting = 61663.12736637 -60041.76905473 entropy T*S EENTRO = 0.00115812 eigenvalues EBANDS = -2558.36777788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86367691 eV energy without entropy = -417.86483503 energy(sigma->0) = -417.86406295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7507 total energy-change (2. order) :-0.7372463E-03 (-0.2424315E-05) number of electron 674.0000008 magnetization 0.0015588 augmentation part 200.1803644 magnetization 0.0015960 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.023270 electrons x Angstroem Tr[quadrupol] -14399.920305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -2.079074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20622E-02 rms(broyden)= 0.20618E-02 rms(prec ) = 0.22885E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2714 13.4645 9.5140 3.1418 2.2683 2.2683 2.1973 1.9729 1.7286 1.7286 0.9417 0.8687 0.8687 0.6946 0.6946 0.6532 0.6532 0.5169 0.5169 0.5087 0.0662 0.4345 0.4345 0.3772 0.3635 0.3468 0.3440 0.1661 0.1711 0.1690 0.1968 0.1900 0.3052 0.3014 0.2881 0.2719 0.2535 0.2535 0.2343 0.2462 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.57312021 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399949.05219730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24143046 PAW double counting = 61663.03026203 -60041.67335848 entropy T*S EENTRO = 0.00113900 eigenvalues EBANDS = -2556.75255318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86441416 eV energy without entropy = -417.86555316 energy(sigma->0) = -417.86479383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6679 total energy-change (2. order) :-0.1589536E-03 (-0.1272952E-05) number of electron 674.0000008 magnetization 0.0038425 augmentation part 200.1803966 magnetization 0.0048571 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.025948 electrons x Angstroem Tr[quadrupol] -14399.963186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -2.163466 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13841E-02 rms(broyden)= 0.13837E-02 rms(prec ) = 0.15517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 13.4575 10.1409 3.2711 2.3236 2.3236 2.3066 1.7992 1.7677 1.7677 1.0485 0.7303 0.7303 0.8643 0.8643 0.7400 0.5993 0.5124 0.5124 0.5418 0.5418 0.0648 0.4665 0.3916 0.3768 0.3768 0.1661 0.1711 0.1690 0.1972 0.1898 0.3449 0.3284 0.3018 0.2980 0.2720 0.2768 0.2518 0.2343 0.2397 0.2464 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.48872414 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399949.84218741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24276052 PAW double counting = 61663.05622124 -60041.70018448 entropy T*S EENTRO = 0.00113212 eigenvalues EBANDS = -2555.87878234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86457311 eV energy without entropy = -417.86570523 energy(sigma->0) = -417.86495048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6731 total energy-change (2. order) :-0.6539276E-03 (-0.9636704E-06) number of electron 674.0000008 magnetization -0.0010968 augmentation part 200.1805392 magnetization -0.0006790 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.027460 electrons x Angstroem Tr[quadrupol] -14399.982074 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction -2.125712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12067E-02 rms(broyden)= 0.12063E-02 rms(prec ) = 0.13627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2861 13.6322 10.5300 3.3565 2.2816 2.2816 2.5234 1.7613 1.7613 1.7431 1.2810 0.7521 0.7521 0.8800 0.8800 0.8385 0.6520 0.6520 0.5159 0.5159 0.5115 0.0675 0.4485 0.4261 0.3768 0.3699 0.1661 0.1689 0.1711 0.1954 0.1899 0.3422 0.3327 0.3056 0.3033 0.2877 0.2722 0.2722 0.2343 0.2518 0.2397 0.2441 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.52647552 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399950.07189672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24238915 PAW double counting = 61662.82719299 -60041.46917202 entropy T*S EENTRO = 0.00114940 eigenvalues EBANDS = -2555.68910846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86522704 eV energy without entropy = -417.86637644 energy(sigma->0) = -417.86561017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.5419399E-03 (-0.1231419E-05) number of electron 674.0000008 magnetization 0.0069885 augmentation part 200.1809517 magnetization 0.0076633 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.029219 electrons x Angstroem Tr[quadrupol] -14400.008639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -2.087534 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78012E-03 rms(broyden)= 0.77953E-03 rms(prec ) = 0.93555E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2840 13.1440 11.2106 3.2955 2.2813 2.2813 2.5408 1.7815 1.7815 1.8181 1.6480 0.9876 0.8480 0.8480 0.7180 0.7180 0.6652 0.6652 0.5726 0.5210 0.5210 0.0756 0.4969 0.4304 0.4304 0.3771 0.3689 0.3436 0.1661 0.1688 0.1711 0.1917 0.1899 0.3282 0.3013 0.3013 0.2778 0.2721 0.2579 0.2511 0.2337 0.2392 0.2462 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.56465034 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399950.40093627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24167154 PAW double counting = 61662.66731740 -60041.30850270 entropy T*S EENTRO = 0.00113341 eigenvalues EBANDS = -2555.39884579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86576898 eV energy without entropy = -417.86690239 energy(sigma->0) = -417.86614678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5943 total energy-change (2. order) :-0.2041018E-03 (-0.5018307E-06) number of electron 674.0000008 magnetization 0.0044615 augmentation part 200.1808285 magnetization 0.0031161 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.029471 electrons x Angstroem Tr[quadrupol] -14400.018253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -2.017588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51779E-03 rms(broyden)= 0.51697E-03 rms(prec ) = 0.62024E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 13.2901 11.1903 3.4181 2.3324 2.3324 2.4663 2.2680 1.7850 1.7850 1.6885 1.1136 0.8421 0.8421 0.7149 0.7149 0.7672 0.6475 0.6475 0.5232 0.5232 0.5212 0.0788 0.4351 0.4351 0.3885 0.3694 0.3694 0.3427 0.1661 0.1684 0.1711 0.1905 0.1898 0.3251 0.3009 0.3009 0.2721 0.2752 0.2339 0.2392 0.2531 0.2499 0.2463 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.63459670 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399950.53572241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24196449 PAW double counting = 61662.71743451 -60041.35757389 entropy T*S EENTRO = 0.00114045 eigenvalues EBANDS = -2555.33555601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86597308 eV energy without entropy = -417.86711353 energy(sigma->0) = -417.86635323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4732 total energy-change (2. order) :-0.1754430E-03 (-0.4023488E-06) number of electron 674.0000008 magnetization -0.0006977 augmentation part 200.1807299 magnetization -0.0016403 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.031046 electrons x Angstroem Tr[quadrupol] -14400.046987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -2.032783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38690E-03 rms(broyden)= 0.38580E-03 rms(prec ) = 0.48641E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 11.9019 5.8469 3.3239 2.1668 2.1668 2.3144 2.3144 2.0372 1.6950 1.1309 0.9381 0.8150 0.8150 0.8172 0.5550 0.5550 0.6193 0.6193 0.5810 0.0760 0.4792 0.4792 0.4190 0.3761 0.3617 0.3516 0.1662 0.1682 0.1847 0.1897 0.3231 0.3011 0.2894 0.2759 0.2721 0.2315 0.2358 0.2477 0.2436 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.61939866 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399951.04868884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24273928 PAW double counting = 61662.72526526 -60041.36499580 entropy T*S EENTRO = 0.00113556 eigenvalues EBANDS = -2554.80874574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86614852 eV energy without entropy = -417.86728409 energy(sigma->0) = -417.86652705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4412 total energy-change (2. order) :-0.1439818E-03 (-0.2524675E-06) number of electron 674.0000008 magnetization -0.0009455 augmentation part 200.1807041 magnetization -0.0006921 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.032189 electrons x Angstroem Tr[quadrupol] -14400.063415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -2.107627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37204E-03 rms(broyden)= 0.37090E-03 rms(prec ) = 0.49096E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1744 11.9381 5.8691 3.4043 2.1688 2.1688 2.6631 2.2111 2.0358 1.7240 1.2325 0.9859 0.8222 0.7901 0.7901 0.5507 0.5507 0.6777 0.6326 0.6060 0.0759 0.5038 0.5038 0.4195 0.1662 0.1682 0.1847 0.1898 0.3761 0.3625 0.3625 0.3551 0.3243 0.3008 0.2894 0.2315 0.2353 0.2418 0.2475 0.2449 0.2755 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.54455229 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399951.37117231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24304407 PAW double counting = 61662.67553135 -60041.31510594 entropy T*S EENTRO = 0.00113742 eigenvalues EBANDS = -2554.41202247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86629251 eV energy without entropy = -417.86742992 energy(sigma->0) = -417.86667165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3595 total energy-change (2. order) :-0.6617475E-04 (-0.1141279E-06) number of electron 674.0000008 magnetization -0.0006056 augmentation part 200.1806889 magnetization -0.0003477 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.032670 electrons x Angstroem Tr[quadrupol] -14400.070831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -2.139126 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42004E-03 rms(broyden)= 0.41904E-03 rms(prec ) = 0.54883E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1737 11.9730 5.8865 3.3938 2.9433 2.1757 2.1757 2.2335 2.0330 1.7245 1.5325 1.0068 0.8608 0.7846 0.7846 0.7471 0.5540 0.5540 0.6240 0.5959 0.5959 0.0749 0.5047 0.4231 0.4231 0.3756 0.3623 0.3510 0.1662 0.1682 0.1842 0.1897 0.2066 0.3244 0.3007 0.2889 0.2354 0.2400 0.2425 0.2476 0.2611 0.2731 0.2752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.51305240 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399951.52101804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24319748 PAW double counting = 61662.67383452 -60041.31349421 entropy T*S EENTRO = 0.00114069 eigenvalues EBANDS = -2554.23081462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86635868 eV energy without entropy = -417.86749937 energy(sigma->0) = -417.86673891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3794 total energy-change (2. order) :-0.6068748E-04 (-0.1126239E-06) number of electron 674.0000008 magnetization -0.0000673 augmentation part 200.1806642 magnetization 0.0000867 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.033086 electrons x Angstroem Tr[quadrupol] -14400.077800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -2.166372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22211E-03 rms(broyden)= 0.22021E-03 rms(prec ) = 0.29403E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1775 12.0316 5.8863 3.6920 3.0051 2.1620 2.1620 2.2973 2.0319 1.8253 1.6871 1.0201 0.8142 0.8142 0.8555 0.8606 0.5561 0.5561 0.6343 0.6343 0.5901 0.4991 0.4991 0.0750 0.4166 0.3865 0.3709 0.3544 0.3512 0.1662 0.1682 0.1806 0.1806 0.1898 0.3238 0.3005 0.2893 0.2751 0.2719 0.2527 0.2476 0.2355 0.2399 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.48580604 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399951.66056934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24334675 PAW double counting = 61662.65722127 -60041.29692456 entropy T*S EENTRO = 0.00113752 eigenvalues EBANDS = -2554.06418014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86641937 eV energy without entropy = -417.86755689 energy(sigma->0) = -417.86679854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3335 total energy-change (2. order) :-0.2887059E-04 (-0.6358760E-07) number of electron 674.0000008 magnetization -0.0001498 augmentation part 200.1806479 magnetization -0.0001267 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.033499 electrons x Angstroem Tr[quadrupol] -14400.084765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction -2.193417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14922E-03 rms(broyden)= 0.14640E-03 rms(prec ) = 0.19040E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1817 12.0796 5.8997 4.0255 3.0499 2.1576 2.1576 2.3269 2.0540 1.8869 1.7245 1.1103 0.8995 0.8995 0.8517 0.8517 0.5544 0.5544 0.6246 0.6246 0.6060 0.6060 0.0724 0.5145 0.4270 0.4270 0.1661 0.1682 0.1749 0.1828 0.1898 0.3813 0.3694 0.3521 0.3479 0.3220 0.3005 0.2893 0.2356 0.2523 0.2475 0.2399 0.2422 0.2752 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.45875975 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399951.79709231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24350366 PAW double counting = 61662.63535032 -60041.27517957 entropy T*S EENTRO = 0.00113922 eigenvalues EBANDS = -2553.90067241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86644824 eV energy without entropy = -417.86758746 energy(sigma->0) = -417.86682798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2753 total energy-change (2. order) :-0.1020998E-04 (-0.2922703E-07) number of electron 674.0000008 magnetization -0.0014292 augmentation part 200.1806604 magnetization -0.0013826 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.033802 electrons x Angstroem Tr[quadrupol] -14400.084362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction -2.314084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16912E-03 rms(broyden)= 0.16664E-03 rms(prec ) = 0.22510E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2188 10.2010 8.3197 4.5023 2.8092 2.4394 2.0357 1.7780 1.6901 1.3161 1.2186 0.9922 0.8361 0.7174 0.7174 0.7550 0.7550 0.0449 0.5914 0.5819 0.5272 0.5272 0.4111 0.4111 0.4020 0.1660 0.1682 0.1723 0.3665 0.3516 0.3252 0.3123 0.3008 0.2313 0.2313 0.2408 0.2529 0.2529 0.2493 0.2758 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.33809211 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399951.87752169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24355015 PAW double counting = 61662.61032330 -60041.25025090 entropy T*S EENTRO = 0.00113891 eigenvalues EBANDS = -2553.69953342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86645845 eV energy without entropy = -417.86759736 energy(sigma->0) = -417.86683809 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.9139781E-05 (-0.2611382E-07) number of electron 674.0000008 magnetization -0.0014292 augmentation part 200.1806604 magnetization -0.0013826 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.034080 electrons x Angstroem Tr[quadrupol] -14400.089772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000034 eV added-field ion interaction -2.333132 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.31904374 Ewald energy TEWEN = 350058.81710978 -Hartree energ DENC = -399951.96636201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24360474 PAW double counting = 61662.57640865 -60041.21641447 entropy T*S EENTRO = 0.00113924 eigenvalues EBANDS = -2553.59163055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.86646759 eV energy without entropy = -417.86760683 energy(sigma->0) = -417.86684734 -------------------------------------------------------------------------------------------------------- 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 -73.8834 2 -73.8792 3 -73.8865 4 -73.8724 5 -73.8872 6 -73.8609 7 -73.8795 8 -73.8863 9 -73.8586 10 -73.8762 11 -73.8739 12 -73.8752 13 -73.8626 14 -73.8690 15 -73.8791 16 -73.8686 17 -74.3942 18 -74.3926 19 -74.4017 20 -74.3884 21 -74.3897 22 -74.3927 23 -74.3916 24 -74.3718 25 -74.3984 26 -74.4041 27 -74.3866 28 -74.3717 29 -74.4087 30 -74.3964 31 -74.3662 32 -74.4029 33 -74.3946 34 -74.3695 35 -74.4107 36 -74.3858 37 -74.3747 38 -74.3853 39 -74.3852 40 -74.3789 41 -74.3903 42 -74.4010 43 -74.4012 44 -74.3860 45 -74.3861 46 -74.3908 47 -74.3893 48 -74.3766 49 -73.9856 50 -73.8448 51 -74.1034 52 -73.8576 53 -73.8743 54 -73.8894 55 -73.8702 56 -73.8970 57 -73.8508 58 -73.8650 59 -73.8811 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) -37.63761 E6 (eV) : -19.8920 E8 (eV) : -17.7457 % 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 385747.22060384985.47166************ -265.32840 183.81552 157.32961 Hartree395931.57198395312.94882************ -131.83313 139.68954 174.18589 E(xc) -2990.20516 -2990.75030 -3010.06950 -0.52554 0.15781 -0.17678 Local ************************799776.27226 372.50181 -318.73562 -336.27529 n-local 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0.701E+01 -.198E+01 -.641E-04 -.272E-04 0.106E-02 ----------------------------------------------------------------------------------------------- -.296E+02 0.674E+01 0.182E+02 -.242E-12 0.313E-12 0.130E-10 0.296E+02 -.674E+01 -.180E+02 -.417E-03 0.133E-03 -.235E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05622 6.38917 29.04807 -0.000079 0.000638 -0.032124 9.67146 8.78774 29.04570 0.000878 -0.002225 -0.028191 8.28665 6.38959 29.04665 0.000522 0.000398 -0.039672 6.89951 8.79015 29.04164 -0.000252 -0.000083 -0.041305 12.44329 3.98758 0.00332 0.000297 -0.001015 -0.024125 11.05722 1.58875 29.04724 -0.003104 -0.000973 -0.039257 9.67218 3.98716 29.04460 0.000009 -0.002864 -0.041189 2.74282 1.58910 0.00514 -0.001308 -0.000348 -0.026460 15.21334 8.79060 29.04179 0.000913 0.002901 -0.036240 13.82726 6.38859 29.04973 0.000122 0.002606 -0.026946 12.44262 8.78843 29.04436 0.000933 0.000257 -0.036541 5.51293 6.38939 29.04565 0.002101 0.000514 -0.032184 8.28647 1.58611 29.04609 0.003780 -0.000204 -0.040292 6.89950 3.98668 29.04559 0.002182 0.000194 -0.027397 5.51296 1.58638 0.00159 0.002740 -0.002282 -0.028572 4.12630 3.98682 0.00284 0.000806 0.000451 -0.035117 12.44329 7.18571 2.28676 0.001600 -0.003117 0.018275 11.05997 4.78732 2.28758 0.005454 0.002176 0.011068 9.67311 7.18683 2.28934 0.001428 0.001674 0.019523 13.83345 4.78492 2.30147 0.007693 -0.005041 0.039003 11.05691 9.58679 2.28781 -0.003576 0.001514 0.017376 4.13032 2.39100 2.30671 -0.007175 0.007265 0.028385 8.28932 9.58949 2.28524 0.004255 0.003597 0.013597 12.45495 2.39205 2.30071 0.015588 0.009747 0.029062 8.28732 4.78618 2.27928 0.003207 0.005782 0.007641 6.90139 7.18920 2.27903 0.004016 0.002216 0.012572 5.51315 4.78600 2.28770 -0.008004 -0.001426 0.026123 15.21472 7.18491 2.28127 0.002085 -0.009704 0.018278 9.67527 2.38688 2.28621 0.006050 -0.000634 0.014251 13.82951 9.58976 2.28508 0.003792 0.003737 0.010388 6.89568 2.38813 2.28700 -0.009291 0.005508 0.014647 16.60354 9.59319 2.28023 0.004213 0.003638 0.009228 5.50480 3.18863 4.55893 -0.010310 -0.002523 -0.001505 4.13053 5.58395 4.55554 0.001677 0.008909 0.015601 2.75950 3.19319 4.59171 0.002404 0.007425 0.027506 12.44273 5.58370 4.54960 -0.000246 0.004355 0.019165 6.90250 0.78649 4.54354 0.004239 0.006491 0.009456 11.06160 7.98487 4.54439 0.003869 0.007760 0.010438 4.12813 0.78065 4.55181 -0.000775 0.004176 0.017439 13.83406 7.98983 4.53500 0.000889 0.004402 0.012868 9.67504 5.57968 4.54329 0.000326 0.005167 0.006664 8.29135 3.17770 4.52887 0.000346 0.007199 0.006240 6.90686 5.59217 4.52636 -0.001896 0.005023 0.013251 11.06666 3.18038 4.54324 -0.005664 0.008278 0.016781 8.28615 7.98956 4.53848 -0.000011 0.001717 0.013390 1.36083 0.79024 4.54462 -0.003919 0.002672 0.009821 5.51366 7.99687 4.52445 -0.001071 -0.000846 0.014034 9.67641 0.78677 4.54600 -0.001355 0.004807 0.009640 6.90806 3.98110 6.77818 0.007555 0.000348 -0.041818 5.51655 1.56308 6.84380 0.001082 0.013571 -0.008747 4.10800 3.98906 6.91047 0.011780 -0.003177 -0.004921 8.28997 1.57625 6.85177 -0.004293 0.016844 -0.002969 5.52631 6.41126 6.80913 -0.003622 -0.005871 0.008691 15.21751 8.78833 6.84306 -0.002388 0.007676 -0.013277 13.81653 6.40368 6.83450 0.001500 0.001903 -0.002034 12.44515 8.78266 6.84568 0.000298 0.009577 -0.011246 2.73711 1.56530 6.85853 -0.005028 0.003491 -0.008181 12.42358 3.98418 6.85661 -0.005181 0.004439 -0.012114 11.05848 1.57982 6.85093 -0.009955 0.008501 -0.012030 9.68017 3.98056 6.84135 -0.022523 0.013434 0.008656 9.67411 8.77842 6.84863 -0.005048 0.002282 -0.015266 8.29799 6.38942 6.84288 -0.019311 -0.014970 0.019603 6.90435 8.78476 6.84013 -0.003812 -0.000706 -0.014471 11.05619 6.38406 6.85020 -0.007992 0.006743 -0.015753 7.62502 3.47681 9.31319 -0.106557 0.054274 -0.055988 7.52233 5.02446 9.14903 -0.117668 -0.154412 0.064217 5.28019 4.31210 9.33791 -0.140072 -0.057623 -0.041342 4.04803 5.28791 9.26911 -0.007691 -0.208829 -0.015294 7.02549 4.23699 9.49573 0.186152 0.050499 -0.163362 4.29057 4.33587 9.20832 0.047805 0.084246 -0.047525 8.69334 4.34308 11.75396 -0.729843 0.040751 0.355625 6.55414 5.59440 12.15336 0.071631 -0.032627 -0.008365 7.24641 4.32951 11.99292 0.832800 0.059731 0.083313 ----------------------------------------------------------------------------------- total drift: 0.000154 0.000243 -0.000377 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.5040808303 eV energy without entropy= -455.5052200683 energy(sigma->0) = -455.50446058 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 9 0.375 0.213 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 7.792 17 0.366 0.273 7.197 7.836 18 0.366 0.274 7.198 7.837 19 0.366 0.274 7.197 7.836 20 0.365 0.273 7.198 7.836 21 0.365 0.273 7.198 7.836 22 0.366 0.274 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 7.837 26 0.366 0.274 7.197 7.837 27 0.365 0.274 7.198 7.837 28 0.365 0.273 7.200 7.838 29 0.366 0.274 7.195 7.836 30 0.365 0.273 7.196 7.835 31 0.365 0.273 7.201 7.839 32 0.365 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 0.273 7.198 7.836 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.366 0.272 7.199 7.837 41 0.365 0.272 7.198 7.835 42 0.367 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 7.797 53 0.377 0.216 7.215 7.807 54 0.376 0.216 7.201 7.792 55 0.377 0.216 7.210 7.803 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.207 7.793 58 0.375 0.213 7.207 7.794 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.204 7.798 61 0.376 0.216 7.200 7.792 62 0.378 0.218 7.206 7.802 63 0.376 0.217 7.199 7.792 64 0.376 0.216 7.200 7.792 65 1.150 0.620 0.347 2.117 66 1.139 0.617 0.340 2.096 67 1.139 0.677 0.337 2.154 68 1.161 0.617 0.344 2.123 69 0.147 0.641 0.000 0.788 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 0.523 0.692 0.108 1.323 -------------------------------------------------- tot 29.41 21.38 462.31 513.10 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): 6033.939 User time (sec): 4819.012 System time (sec): 1214.928 Elapsed time (sec): 6045.905 Maximum memory used (kb): 217976. Average memory used (kb): N/A Minor page faults: 340919 Major page faults: 0 Voluntary context switches: 3390