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 12:53:46 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.665 0.666 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.415 0.916 1.000- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.415 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 25 2.80 19 2.80 4 0.165 0.916 0.999- 6 2.77 8 2.77 12 2.77 2 2.77 3 2.77 9 2.77 32 2.80 26 2.80 23 2.80 5 0.915 0.416 1.000- 8 2.77 16 2.77 7 2.77 6 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.81 6 0.915 0.166 1.000- 13 2.77 7 2.77 9 2.77 5 2.77 4 2.77 8 2.77 32 2.79 29 2.80 24 2.82 7 0.665 0.416 1.000- 6 2.77 5 2.77 13 2.77 14 2.77 1 2.77 3 2.77 25 2.80 29 2.80 18 2.80 8 0.165 0.166 1.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.915 0.916 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 30 2.80 32 2.80 28 2.81 10 0.915 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 9 2.77 16 2.77 28 2.79 17 2.80 20 2.81 11 0.665 0.916 1.000- 10 2.77 15 2.77 9 2.77 1 2.77 2 2.77 13 2.77 30 2.80 21 2.80 17 2.80 12 0.165 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.80 26 2.80 27 2.81 13 0.665 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.81 14 0.415 0.416 1.000- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.77 25 2.80 31 2.80 27 2.80 15 0.415 0.166 1.000- 11 2.77 8 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.80 22 2.81 16 0.165 0.416 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80 22 2.81 17 0.749 0.749 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78 30 2.78 10 2.80 1 2.80 11 2.80 18 0.749 0.499 0.079- 41 2.76 36 2.76 44 2.77 17 2.77 19 2.77 24 2.77 29 2.77 25 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.499 0.749 0.079- 45 2.76 38 2.76 41 2.76 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77 23 2.77 1 2.80 3 2.80 2 2.80 20 0.999 0.499 0.079- 36 2.76 34 2.76 24 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.78 35 2.78 16 2.80 5 2.81 10 2.81 21 0.499 0.999 0.079- 38 2.76 37 2.76 39 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.78 15 2.80 2 2.80 11 2.80 22 0.248 0.249 0.079- 33 2.75 39 2.76 24 2.76 20 2.76 27 2.76 31 2.77 23 2.77 35 2.78 21 2.78 16 2.81 8 2.81 15 2.81 23 0.249 0.999 0.079- 45 2.76 46 2.76 39 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77 22 2.77 8 2.79 2 2.80 4 2.80 24 0.999 0.250 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.79 8 2.80 5 2.80 6 2.82 25 0.499 0.499 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 18 2.77 26 2.77 29 2.77 31 2.77 27 2.78 14 2.80 3 2.80 7 2.80 26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.76 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77 27 2.78 3 2.80 12 2.80 4 2.80 27 0.248 0.499 0.079- 43 2.76 20 2.76 22 2.76 31 2.77 34 2.77 28 2.77 33 2.77 25 2.78 26 2.78 16 2.80 14 2.80 12 2.81 28 0.999 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 34 2.78 30 2.78 32 2.78 10 2.79 12 2.80 9 2.81 29 0.749 0.249 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.80 13 2.80 7 2.80 30 0.749 0.999 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.78 28 2.78 13 2.80 9 2.80 11 2.80 31 0.498 0.249 0.079- 42 2.75 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 33 2.78 29 2.78 15 2.79 14 2.80 13 2.81 32 0.999 0.999 0.079- 47 2.75 29 2.77 46 2.77 48 2.77 30 2.77 23 2.77 26 2.77 24 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.331 0.332 0.157- 35 2.74 49 2.75 22 2.75 34 2.76 27 2.77 39 2.77 31 2.78 37 2.78 43 2.78 42 2.79 50 2.80 51 2.84 34 0.082 0.582 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 36 2.77 43 2.78 40 2.78 28 2.78 53 2.78 47 2.78 55 2.80 51 2.84 35 0.083 0.333 0.158- 33 2.74 34 2.76 36 2.77 39 2.77 22 2.78 20 2.78 44 2.78 46 2.78 58 2.79 57 2.79 24 2.79 51 2.80 36 0.832 0.582 0.156- 20 2.76 18 2.76 17 2.77 41 2.77 38 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.80 37 0.582 0.082 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 40 2.77 48 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.582 0.832 0.156- 17 2.76 19 2.76 21 2.76 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 0.082 0.156- 22 2.76 21 2.76 23 2.77 45 2.77 46 2.77 38 2.77 33 2.77 35 2.77 37 2.78 50 2.79 57 2.80 61 2.80 40 0.832 0.832 0.156- 28 2.76 30 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 0.583 0.581 0.156- 18 2.76 19 2.76 25 2.77 36 2.77 43 2.77 42 2.77 44 2.77 38 2.78 45 2.78 60 2.80 62 2.80 64 2.80 42 0.583 0.331 0.156- 29 2.75 31 2.75 49 2.76 25 2.76 48 2.76 37 2.77 41 2.77 44 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.332 0.583 0.156- 27 2.76 26 2.76 25 2.76 45 2.77 49 2.77 41 2.77 34 2.78 47 2.78 42 2.78 33 2.78 53 2.79 62 2.82 44 0.833 0.332 0.156- 24 2.75 46 2.76 29 2.76 18 2.77 48 2.77 36 2.77 41 2.77 42 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.332 0.832 0.156- 19 2.76 23 2.76 26 2.76 43 2.77 39 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.80 62 2.81 46 0.082 0.083 0.156- 24 2.75 44 2.76 23 2.76 32 2.77 39 2.77 47 2.77 48 2.77 45 2.77 35 2.78 57 2.80 63 2.80 59 2.80 47 0.081 0.833 0.156- 32 2.75 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.78 54 2.81 63 2.81 48 0.832 0.082 0.156- 47 2.76 42 2.76 29 2.77 32 2.77 30 2.77 44 2.77 40 2.77 46 2.77 37 2.77 54 2.80 59 2.80 52 2.80 49 0.417 0.415 0.233- 66 2.65 65 2.73 33 2.75 42 2.76 60 2.76 43 2.77 52 2.77 62 2.77 50 2.79 53 2.80 51 2.80 50 0.417 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 39 2.79 49 2.79 37 2.79 51 2.80 33 2.80 51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 57 2.79 55 2.79 50 2.80 35 2.80 49 2.80 53 2.81 34 2.84 33 2.84 52 0.666 0.165 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.165 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 55 2.80 49 2.80 51 2.81 54 0.916 0.915 0.235- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 36 2.79 58 2.79 40 2.79 53 2.80 34 2.80 56 0.666 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 37 2.81 40 2.81 57 0.166 0.163 0.236- 63 2.75 61 2.76 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80 39 2.80 58 0.914 0.415 0.236- 60 2.75 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 57 2.80 44 2.80 36 2.80 59 0.916 0.165 0.236- 58 2.76 54 2.77 57 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.666 0.415 0.235- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.80 42 2.81 61 0.416 0.914 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 39 2.80 38 2.80 45 2.80 62 0.416 0.665 0.236- 61 2.76 64 2.76 53 2.77 63 2.77 60 2.77 49 2.77 41 2.80 45 2.81 43 2.82 63 0.166 0.915 0.235- 53 2.75 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 2.80 38 2.81 65 0.499 0.359 0.323- 69 0.99 66 1.57 67 2.41 49 2.73 66 0.411 0.521 0.316- 69 1.00 65 1.57 67 2.32 49 2.65 67 0.252 0.444 0.322- 70 1.01 68 1.58 66 2.32 65 2.41 51 2.71 68 0.088 0.540 0.320- 70 0.98 67 1.58 51 2.67 69 0.406 0.441 0.329- 65 0.99 66 1.00 70 0.163 0.443 0.316- 68 0.98 67 1.01 71 0.551 0.457 0.405- 72 0.296 0.586 0.421- 73 0.421 0.455 0.414- 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 11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552 length of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.665062260 0.665786380 0.999635000 0.415252920 0.915598490 0.999583460 0.415225340 0.665814590 0.999588680 0.165118380 0.915820250 0.999428540 0.915198020 0.415657410 0.999848900 0.915082900 0.165768090 0.999572300 0.665279290 0.415617890 0.999503810 0.165155400 0.165811420 0.999888780 0.914973320 0.915932030 0.999448690 0.915027570 0.665779010 0.999690070 0.665166360 0.915693680 0.999508090 0.165090500 0.665820710 0.999578420 0.665386380 0.165568370 0.999542360 0.415271000 0.415600050 0.999589440 0.415231270 0.165580950 0.999794830 0.165123520 0.415619050 0.999793880 0.748675160 0.748727080 0.078709560 0.748768010 0.499016860 0.078709460 0.498720250 0.748887200 0.078821910 0.999197870 0.498624820 0.079238270 0.498517900 0.998857580 0.078730630 0.248363250 0.249477580 0.079325900 0.248821270 0.999092390 0.078648160 0.999348550 0.249537380 0.079136380 0.498717590 0.498975760 0.078484080 0.248665800 0.749100390 0.078492370 0.248419860 0.498762280 0.078826690 0.998800860 0.748481770 0.078594600 0.748949250 0.248868190 0.078678450 0.748562460 0.999166090 0.078642380 0.497991410 0.249148120 0.078724850 0.998526040 0.999428900 0.078507640 0.330946290 0.332321770 0.156692570 0.082400730 0.581746270 0.156690350 0.083121280 0.332882700 0.157732060 0.832075500 0.581918670 0.156410630 0.582277120 0.082239020 0.156178360 0.582473710 0.831988950 0.156235260 0.332273020 0.081635940 0.156441970 0.832331180 0.832366370 0.155962690 0.582586180 0.581499580 0.156225180 0.582926850 0.331313030 0.155760780 0.332280020 0.582652170 0.155765350 0.832934330 0.331633480 0.156188090 0.331932950 0.832310370 0.156106720 0.082061470 0.082521680 0.156197270 0.081496600 0.832953590 0.155681030 0.832337240 0.082186720 0.156336190 0.417037280 0.414755540 0.233162290 0.417035550 0.163006390 0.235272970 0.164304770 0.415164250 0.237572870 0.666208840 0.164559840 0.235670760 0.165474330 0.667535870 0.234419530 0.915588700 0.915440920 0.235351210 0.913575690 0.666965320 0.235106100 0.665870380 0.914893920 0.235396180 0.166025080 0.163111190 0.235672750 0.913756370 0.415145980 0.235643080 0.915723040 0.164775690 0.235555920 0.666157980 0.414855250 0.235391060 0.416092320 0.914399500 0.235476250 0.416242760 0.665303560 0.235547150 0.165912050 0.915015590 0.235243640 0.665378070 0.665121920 0.235538110 0.498658910 0.358885360 0.323012760 0.411282610 0.520763460 0.315522010 0.251928410 0.444048600 0.321762490 0.088342220 0.540322460 0.319600710 0.405951030 0.440870220 0.329198760 0.162881070 0.442882820 0.315916140 0.551130680 0.457499350 0.405057330 0.296469900 0.586402510 0.421179420 0.420991650 0.454802810 0.413640850 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 11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552 length of vectors 11.086899820 11.086899822 29.052410360 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) 0.66506226 0.66578638 0.99963500 0.41525292 0.91559849 0.99958346 0.41522534 0.66581459 0.99958868 0.16511838 0.91582025 0.99942854 0.91519802 0.41565741 0.99984890 0.91508290 0.16576809 0.99957230 0.66527929 0.41561789 0.99950381 0.16515540 0.16581142 0.99988878 0.91497332 0.91593203 0.99944869 0.91502757 0.66577901 0.99969007 0.66516636 0.91569368 0.99950809 0.16509050 0.66582071 0.99957842 0.66538638 0.16556837 0.99954236 0.41527100 0.41560005 0.99958944 0.41523127 0.16558095 0.99979483 0.16512352 0.41561905 0.99979388 0.74867516 0.74872708 0.07870956 0.74876801 0.49901686 0.07870946 0.49872025 0.74888720 0.07882191 0.99919787 0.49862482 0.07923827 0.49851790 0.99885758 0.07873063 0.24836325 0.24947758 0.07932590 0.24882127 0.99909239 0.07864816 0.99934855 0.24953738 0.07913638 0.49871759 0.49897576 0.07848408 0.24866580 0.74910039 0.07849237 0.24841986 0.49876228 0.07882669 0.99880086 0.74848177 0.07859460 0.74894925 0.24886819 0.07867845 0.74856246 0.99916609 0.07864238 0.49799141 0.24914812 0.07872485 0.99852604 0.99942890 0.07850764 0.33094629 0.33232177 0.15669257 0.08240073 0.58174627 0.15669035 0.08312128 0.33288270 0.15773206 0.83207550 0.58191867 0.15641063 0.58227712 0.08223902 0.15617836 0.58247371 0.83198895 0.15623526 0.33227302 0.08163594 0.15644197 0.83233118 0.83236637 0.15596269 0.58258618 0.58149958 0.15622518 0.58292685 0.33131303 0.15576078 0.33228002 0.58265217 0.15576535 0.83293433 0.33163348 0.15618809 0.33193295 0.83231037 0.15610672 0.08206147 0.08252168 0.15619727 0.08149660 0.83295359 0.15568103 0.83233724 0.08218672 0.15633619 0.41703728 0.41475554 0.23316229 0.41703555 0.16300639 0.23527297 0.16430477 0.41516425 0.23757287 0.66620884 0.16455984 0.23567076 0.16547433 0.66753587 0.23441953 0.91558870 0.91544092 0.23535121 0.91357569 0.66696532 0.23510610 0.66587038 0.91489392 0.23539618 0.16602508 0.16311119 0.23567275 0.91375637 0.41514598 0.23564308 0.91572304 0.16477569 0.23555592 0.66615798 0.41485525 0.23539106 0.41609232 0.91439950 0.23547625 0.41624276 0.66530356 0.23554715 0.16591205 0.91501559 0.23524364 0.66537807 0.66512192 0.23553811 0.49865891 0.35888536 0.32301276 0.41128261 0.52076346 0.31552201 0.25192841 0.44404860 0.32176249 0.08834222 0.54032246 0.31960071 0.40595103 0.44087022 0.32919876 0.16288107 0.44288282 0.31591614 0.55113068 0.45749935 0.40505733 0.29646990 0.58640251 0.42117942 0.42099165 0.45480281 0.41364085 position of ions in cartesian coordinates (Angst): 11.06423206 6.39257252 29.04180623 9.67944184 8.79115271 29.04030887 8.29447154 6.39284337 29.04046052 6.90745456 8.79328195 29.03580807 12.45088477 3.99094997 29.04802054 11.06435953 1.59162844 29.03998464 9.67984177 3.99057052 29.03799484 2.75022867 1.59204447 29.04917915 15.22164081 8.79435521 29.03639348 13.83553155 6.39250175 29.04340615 12.45073479 8.79206669 29.03811919 5.52128555 6.39290214 29.04016244 8.29489209 1.58971082 29.03911481 6.90792601 3.99039923 29.04048260 5.52151719 1.58983161 29.04644968 4.13467128 3.99058166 29.04642208 12.45101752 7.18893071 2.28670244 11.06779085 4.79132881 2.28669953 9.68068009 7.19046811 2.28996647 13.84210837 4.78756462 2.30206274 11.06413492 9.59056794 2.28731457 4.13654493 2.39536820 2.30460860 8.29707505 9.59282248 2.28491862 12.46297521 2.39594237 2.29910259 8.29527906 4.79093419 2.28015170 6.90953326 7.19251506 2.28039254 5.51906979 4.78888445 2.29010535 15.22277623 7.18657536 2.28336257 9.68311364 2.38951712 2.28579862 13.83806411 9.59353011 2.28475070 6.90232098 2.39220488 2.28714665 16.61084216 9.59605349 2.28083617 5.51137743 3.19079975 4.55229684 4.13844991 5.58565830 4.55223235 2.76687586 3.19618554 4.58249653 12.45097468 5.58731360 4.54410581 6.91153598 0.78962099 4.53735780 11.06991669 7.98837263 4.53901089 4.13642242 0.78383049 4.54501631 13.84215364 7.99199644 4.53109207 9.68258837 5.58328969 4.53871804 8.29946875 3.18111429 4.52522610 6.91385838 5.59435633 4.52535887 11.07305304 3.18419111 4.53764048 8.29397816 7.99145875 4.53527649 1.36726209 0.79233496 4.53790719 5.52098109 7.99763466 4.52290917 9.68363756 0.78911883 4.54194315 6.92282708 3.98229063 6.77392653 5.52724911 1.56511187 6.83524687 4.12307272 3.98621488 6.90206451 8.29841989 1.58002738 6.84680363 5.53504894 6.40937031 6.81045238 15.22574102 8.78963980 6.83751993 13.82601096 6.40389215 6.83039890 12.45410676 8.78438776 6.83882642 2.74490213 1.56611811 6.84686144 12.43206625 3.98603946 6.84599946 11.06595538 1.58209987 6.84346725 9.68535606 3.98324800 6.83867767 9.68210164 8.77964057 6.84115265 8.30291870 6.38793670 6.84321246 6.91179331 8.78555598 6.83439476 11.06405001 6.38619268 6.84294983 7.51804437 3.44585104 9.38429926 7.44667522 5.00012959 9.16667491 5.25466619 4.26354903 9.34797590 3.97469180 5.18792605 9.28517098 6.94468036 4.23303170 9.56401747 4.26094481 4.25235575 9.17812534 8.64645534 4.39269690 11.76789177 6.53762499 5.63036536 12.23627735 7.18866882 4.36680598 12.01726372 -------------------------------------------------------------------------------------------------------- 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 4719 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4213922E+04 (-0.2538050E+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 264, dipolmoment 0.000000 0.000000 -0.000169 electrons x Angstroem Tr[quadrupol] -14401.316312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010563 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163919 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -400288.89093455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35490161 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00096797 eigenvalues EBANDS = 2461.06184290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4213.92180014 eV energy without entropy = 4213.92083217 energy(sigma->0) = 4213.92147748 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4320002E+04 (-0.3925489E+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 264, dipolmoment 0.000000 0.000000 -0.000169 electrons x Angstroem Tr[quadrupol] -14401.316312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010563 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163919 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -400288.89093455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35490161 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00226197 eigenvalues EBANDS = -1858.94156736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.08031612 eV energy without entropy = -106.08257809 energy(sigma->0) = -106.08107011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3212797E+03 (-0.3004693E+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 264, dipolmoment 0.000000 0.000000 -0.000169 electrons x Angstroem Tr[quadrupol] -14401.316312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010563 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163919 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -400288.89093455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35490161 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01422517 eigenvalues EBANDS = -2180.23320922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.35999478 eV energy without entropy = -427.37421995 energy(sigma->0) = -427.36473651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8454988E+01 (-0.8355870E+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 264, dipolmoment 0.000000 0.000000 -0.000169 electrons x Angstroem Tr[quadrupol] -14401.316312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010563 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163919 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -400288.89093455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35490161 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01429228 eigenvalues EBANDS = -2188.68826432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.81498278 eV energy without entropy = -435.82927505 energy(sigma->0) = -435.81974687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.2777926E+00 (-0.2770210E+00) number of electron 674.0000008 magnetization 69.8760978 augmentation part 188.3437767 magnetization 53.6293154 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.000169 electrons x Angstroem Tr[quadrupol] -14401.316312 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99424E+01 rms(broyden)= 0.99420E+01 rms(prec ) = 0.10018E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163919 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -400288.89093455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35490161 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01440870 eigenvalues EBANDS = -2188.96617338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.09277541 eV energy without entropy = -436.10718411 energy(sigma->0) = -436.09757831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.4796464E+02 (-0.1092049E+02) number of electron 674.0000008 magnetization 67.1547318 augmentation part 199.6178708 magnetization 50.3734842 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.779054 electrons x Angstroem Tr[quadrupol] -14387.945118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017756 eV added-field ion interaction 34.815439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72334E+01 rms(broyden)= 0.72326E+01 rms(prec ) = 0.77178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8915 0.8915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.44988555 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399425.98324879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07283865 PAW double counting = 52062.32636122 -50354.24245742 entropy T*S EENTRO = 0.01343000 eigenvalues EBANDS = -2953.66640193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.12813340 eV energy without entropy = -388.14156340 energy(sigma->0) = -388.13261007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11206 total energy-change (2. order) :-0.3703847E+03 (-0.3904700E+02) number of electron 674.0000008 magnetization 65.6137225 augmentation part 182.5559209 magnetization 45.8913092 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -6.350628 electrons x Angstroem Tr[quadrupol] -14406.271826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.179891 eV added-field ion interaction -226.961588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14013E+02 rms(broyden)= 0.14013E+02 rms(prec ) = 0.18807E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6180 1.0678 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1125.51072295 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -400387.01523678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.40609526 PAW double counting = 55952.73035657 -54276.97994648 entropy T*S EENTRO = -0.00285652 eigenvalues EBANDS = -2058.06341022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -758.51281592 eV energy without entropy = -758.50995940 energy(sigma->0) = -758.51186375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10097 total energy-change (2. order) : 0.2584322E+03 (-0.1161466E+02) number of electron 674.0000008 magnetization 62.7239797 augmentation part 196.2837142 magnetization 50.0731162 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 2.473612 electrons x Angstroem Tr[quadrupol] -14408.172952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.179008 eV added-field ion interaction 88.403062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89837E+01 rms(broyden)= 0.89834E+01 rms(prec ) = 0.10342E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6440 1.4272 0.3544 0.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1441.87625694 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -400085.83806436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.33607942 PAW double counting = 57880.13352234 -56228.64693404 entropy T*S EENTRO = -0.00491307 eigenvalues EBANDS = -2392.83804460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -500.08063806 eV energy without entropy = -500.07572499 energy(sigma->0) = -500.07900037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10192 total energy-change (2. order) : 0.1022134E+03 (-0.6976088E+01) number of electron 674.0000009 magnetization 60.3152871 augmentation part 201.3807038 magnetization 48.4463639 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.119762 electrons x Angstroem Tr[quadrupol] -14384.689026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000420 eV added-field ion interaction 4.994760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49930E+01 rms(broyden)= 0.49927E+01 rms(prec ) = 0.62734E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7173 1.7841 0.5616 0.4006 0.1227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.64654233 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399425.70881946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.20850659 PAW double counting = 60744.70152955 -59124.47169036 entropy T*S EENTRO = 0.00710156 eigenvalues EBANDS = -2841.15181761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.86718809 eV energy without entropy = -397.87428965 energy(sigma->0) = -397.86955527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) : 0.2760024E+01 (-0.4412116E+01) number of electron 674.0000009 magnetization 58.7514770 augmentation part 200.5795074 magnetization 43.5423843 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.680565 electrons x Angstroem Tr[quadrupol] -14398.037955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.082627 eV added-field ion interaction -70.089190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48188E+01 rms(broyden)= 0.48185E+01 rms(prec ) = 0.65454E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6820 1.9579 0.6337 0.1266 0.3460 0.3460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1283.48038573 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399800.76751255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.20187651 PAW double counting = 61434.73263886 -59810.01460660 entropy T*S EENTRO = -0.01392602 eigenvalues EBANDS = -2395.62747961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.10716436 eV energy without entropy = -395.09323834 energy(sigma->0) = -395.10252235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10180 total energy-change (2. order) : 0.1077909E+02 (-0.2150193E+01) number of electron 674.0000008 magnetization 56.9778899 augmentation part 200.2785801 magnetization 41.9952589 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.082451 electrons x Angstroem Tr[quadrupol] -14410.413655 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000199 eV added-field ion interaction -2.946673 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43050E+01 rms(broyden)= 0.43047E+01 rms(prec ) = 0.56403E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6799 2.2492 0.7027 0.3969 0.3969 0.1292 0.2045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.70533085 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -400037.12139902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35615330 PAW double counting = 61945.62700471 -60322.53360656 entropy T*S EENTRO = -0.00482773 eigenvalues EBANDS = -2216.25818619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.32807132 eV energy without entropy = -384.32324359 energy(sigma->0) = -384.32646207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9991 total energy-change (2. order) : 0.9735828E+01 (-0.7706367E+00) number of electron 674.0000009 magnetization 56.0724565 augmentation part 200.7543063 magnetization 41.2268572 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.665224 electrons x Angstroem Tr[quadrupol] -14401.314127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012946 eV added-field ion interaction 21.789277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26203E+01 rms(broyden)= 0.26197E+01 rms(prec ) = 0.31942E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6370 2.0562 0.6742 0.6742 0.3513 0.3513 0.1284 0.2233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.42853331 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399852.25857814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.53221173 PAW double counting = 62685.62853517 -61071.50587408 entropy T*S EENTRO = -0.00939692 eigenvalues EBANDS = -2404.30913326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.59224288 eV energy without entropy = -374.58284596 energy(sigma->0) = -374.58911058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10094 total energy-change (2. order) : 0.1938806E+00 (-0.2864269E+00) number of electron 674.0000009 magnetization 55.4112931 augmentation part 201.0059238 magnetization 39.3862284 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.758952 electrons x Angstroem Tr[quadrupol] -14397.976564 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016851 eV added-field ion interaction 20.330450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21047E+01 rms(broyden)= 0.21047E+01 rms(prec ) = 0.26559E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5922 2.0502 0.6269 0.6269 0.3773 0.3773 0.1287 0.3386 0.2120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.96580105 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399775.24548329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.27495514 PAW double counting = 62188.73921068 -60569.83609947 entropy T*S EENTRO = -0.00513234 eigenvalues EBANDS = -2484.19307335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.39836227 eV energy without entropy = -374.39322993 energy(sigma->0) = -374.39665149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10123 total energy-change (2. order) :-0.5059860E+00 (-0.1195215E+00) number of electron 674.0000009 magnetization 53.9635641 augmentation part 201.0119856 magnetization 38.3707313 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.743688 electrons x Angstroem Tr[quadrupol] -14395.649931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016180 eV added-field ion interaction 26.578262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13833E+01 rms(broyden)= 0.13833E+01 rms(prec ) = 0.15751E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6121 2.0915 0.7811 0.7811 0.5693 0.3571 0.3571 0.1286 0.2376 0.2056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.21428346 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399723.59032913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.02164019 PAW double counting = 62138.29104927 -60518.85591925 entropy T*S EENTRO = -0.01411720 eigenvalues EBANDS = -2540.87241490 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.90434826 eV energy without entropy = -374.89023105 energy(sigma->0) = -374.89964252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10448 total energy-change (2. order) :-0.4035906E+01 (-0.1123999E+00) number of electron 674.0000009 magnetization 51.5253275 augmentation part 201.1136259 magnetization 35.6222635 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.736167 electrons x Angstroem Tr[quadrupol] -14392.502233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015855 eV added-field ion interaction 43.881104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13349E+01 rms(broyden)= 0.13348E+01 rms(prec ) = 0.15462E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6250 2.0488 0.9155 0.9155 0.5526 0.5526 0.3583 0.3583 0.1286 0.2097 0.2097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.51745109 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399655.31503600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.74208235 PAW double counting = 62224.66028686 -60606.23375855 entropy T*S EENTRO = -0.00760063 eigenvalues EBANDS = -2626.20513885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.94025443 eV energy without entropy = -378.93265380 energy(sigma->0) = -378.93772089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10939 total energy-change (2. order) :-0.6469560E+01 (-0.1566220E+00) number of electron 674.0000009 magnetization 49.7315910 augmentation part 200.7269459 magnetization 35.2352707 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.706769 electrons x Angstroem Tr[quadrupol] -14392.965762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014614 eV added-field ion interaction 52.672468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17774E+01 rms(broyden)= 0.17773E+01 rms(prec ) = 0.22245E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6254 1.7018 1.3512 0.7266 0.7266 0.8062 0.3401 0.3401 0.3389 0.1286 0.2269 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.31005662 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399685.67112738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.79517124 PAW double counting = 62218.99908571 -60599.37984525 entropy T*S EENTRO = -0.02127135 eigenvalues EBANDS = -2609.34334358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.40981469 eV energy without entropy = -385.38854333 energy(sigma->0) = -385.40272423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10525 total energy-change (2. order) :-0.1075341E+01 (-0.9191739E-01) number of electron 674.0000009 magnetization 47.4864545 augmentation part 200.3696985 magnetization 31.9657839 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.621916 electrons x Angstroem Tr[quadrupol] -14394.451049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011315 eV added-field ion interaction 29.648590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12133E+01 rms(broyden)= 0.12133E+01 rms(prec ) = 0.15363E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6604 1.8165 1.8165 0.7265 0.7265 0.7984 0.5798 0.3451 0.3451 0.1286 0.2402 0.2143 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.28947725 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399757.04397157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.94917704 PAW double counting = 62109.45900939 -60487.60780316 entropy T*S EENTRO = -0.01240891 eigenvalues EBANDS = -2517.42009471 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.48515536 eV energy without entropy = -386.47274645 energy(sigma->0) = -386.48101905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10930 total energy-change (2. order) :-0.3753031E+01 (-0.1023657E+00) number of electron 674.0000009 magnetization 44.3548020 augmentation part 200.1790228 magnetization 29.5105701 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.542550 electrons x Angstroem Tr[quadrupol] -14396.249183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008612 eV added-field ion interaction 19.389909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84048E+00 rms(broyden)= 0.84045E+00 rms(prec ) = 0.98585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6796 2.0256 2.0256 0.9911 0.6869 0.6869 0.6046 0.3523 0.3523 0.3464 0.1286 0.2382 0.2132 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.03349941 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399808.48349264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.93167357 PAW double counting = 62073.23530610 -60450.70119995 entropy T*S EENTRO = -0.00644362 eigenvalues EBANDS = -2457.14898875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.23818657 eV energy without entropy = -390.23174295 energy(sigma->0) = -390.23603870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11286 total energy-change (2. order) :-0.4367182E+01 (-0.1185521E+00) number of electron 674.0000009 magnetization 41.0718897 augmentation part 200.2598110 magnetization 27.1422939 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.591677 electrons x Angstroem Tr[quadrupol] -14397.388427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010242 eV added-field ion interaction 33.503079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61997E+00 rms(broyden)= 0.61995E+00 rms(prec ) = 0.66877E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7154 2.1965 2.1965 1.0617 0.7297 0.7297 0.7721 0.5323 0.3504 0.3504 0.3326 0.1286 0.2328 0.2163 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.14503925 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399809.79257238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.71824474 PAW double counting = 62064.25969020 -60442.45218505 entropy T*S EENTRO = -0.01229228 eigenvalues EBANDS = -2470.37275211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.60536832 eV energy without entropy = -394.59307604 energy(sigma->0) = -394.60127090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11573 total energy-change (2. order) :-0.3926204E+01 (-0.1326906E+00) number of electron 674.0000009 magnetization 38.2946616 augmentation part 200.4293680 magnetization 25.7080938 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.678022 electrons x Angstroem Tr[quadrupol] -14396.923799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013449 eV added-field ion interaction 42.438220 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64422E+00 rms(broyden)= 0.64421E+00 rms(prec ) = 0.68328E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7142 2.3500 2.1944 1.0009 1.0009 0.7613 0.7613 0.4418 0.4418 0.3483 0.3483 0.1286 0.3050 0.2312 0.2143 0.1843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.07697270 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399776.42787330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.06418521 PAW double counting = 62005.23173404 -60383.91300289 entropy T*S EENTRO = -0.01796104 eigenvalues EBANDS = -2513.44708682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.53157280 eV energy without entropy = -398.51361176 energy(sigma->0) = -398.52558578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11243 total energy-change (2. order) :-0.2532775E+01 (-0.9047799E-01) number of electron 674.0000009 magnetization 35.7945216 augmentation part 200.5087603 magnetization 24.3034832 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.718441 electrons x Angstroem Tr[quadrupol] -14396.361752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015100 eV added-field ion interaction 42.824516 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65648E+00 rms(broyden)= 0.65648E+00 rms(prec ) = 0.71156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7327 2.6725 2.1372 1.0638 1.0638 0.7438 0.7438 0.6145 0.6145 0.3485 0.3485 0.3514 0.1286 0.2571 0.2350 0.2155 0.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.46161824 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399754.55702604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.46419440 PAW double counting = 61945.32590343 -60324.04043807 entropy T*S EENTRO = -0.01781717 eigenvalues EBANDS = -2536.60224227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.06434816 eV energy without entropy = -401.04653099 energy(sigma->0) = -401.05840911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11279 total energy-change (2. order) :-0.2350034E+01 (-0.6475191E-01) number of electron 674.0000009 magnetization 31.1789183 augmentation part 200.4485008 magnetization 20.5922893 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.707956 electrons x Angstroem Tr[quadrupol] -14396.248227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014663 eV added-field ion interaction 40.087227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70634E+00 rms(broyden)= 0.70634E+00 rms(prec ) = 0.79636E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7988 3.5322 2.1766 1.3382 1.3382 0.7094 0.7094 0.6903 0.6903 0.3494 0.3494 0.4209 0.1286 0.2976 0.2379 0.1845 0.2136 0.2136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.72476611 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399749.68609874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.88013860 PAW double counting = 61896.11888364 -60274.61681001 entropy T*S EENTRO = -0.01415795 eigenvalues EBANDS = -2539.72256280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.41438185 eV energy without entropy = -403.40022389 energy(sigma->0) = -403.40966253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12375 total energy-change (2. order) :-0.3477188E+01 (-0.1486862E+00) number of electron 674.0000009 magnetization 26.6545317 augmentation part 200.3144961 magnetization 17.6752426 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.621621 electrons x Angstroem Tr[quadrupol] -14396.575336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011305 eV added-field ion interaction 31.489215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80066E+00 rms(broyden)= 0.80065E+00 rms(prec ) = 0.96644E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9035 5.4593 2.1775 1.4318 1.4318 0.7283 0.7283 0.7042 0.7042 0.5985 0.3491 0.3491 0.3474 0.1286 0.2949 0.2312 0.2151 0.1849 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.13011228 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399755.17260034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.49170573 PAW double counting = 61807.79087727 -60185.88576920 entropy T*S EENTRO = -0.01834851 eigenvalues EBANDS = -2527.12900675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.89157021 eV energy without entropy = -406.87322170 energy(sigma->0) = -406.88545404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12272 total energy-change (2. order) :-0.2347364E+01 (-0.1137928E+00) number of electron 674.0000009 magnetization 22.6414054 augmentation part 200.1834972 magnetization 15.7278811 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.471667 electrons x Angstroem Tr[quadrupol] -14398.115540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006508 eV added-field ion interaction 19.671210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79393E+00 rms(broyden)= 0.79392E+00 rms(prec ) = 0.94198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9406 6.5617 2.2605 1.4899 1.4899 0.7386 0.7386 0.7413 0.7413 0.5847 0.3490 0.3490 0.3492 0.3130 0.1286 0.2276 0.2276 0.2144 0.1855 0.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.31690343 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399782.60616664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.69623547 PAW double counting = 61731.37813772 -60109.29988839 entropy T*S EENTRO = -0.02490271 eigenvalues EBANDS = -2488.60071242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.23893423 eV energy without entropy = -409.21403151 energy(sigma->0) = -409.23063332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11651 total energy-change (2. order) :-0.1731567E+01 (-0.6212721E-01) number of electron 674.0000009 magnetization 22.5519831 augmentation part 200.0965218 magnetization 17.3693526 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.277167 electrons x Angstroem Tr[quadrupol] -14400.345768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002247 eV added-field ion interaction 9.905532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67006E+00 rms(broyden)= 0.67006E+00 rms(prec ) = 0.76819E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8945 6.5704 2.2620 1.4909 1.4909 0.7386 0.7386 0.7417 0.7417 0.5833 0.3490 0.3490 0.3481 0.3132 0.1286 0.2269 0.2269 0.2143 0.1855 0.1798 0.0114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.55548694 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399815.91984353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.13662335 PAW double counting = 61648.45630612 -60026.04081397 entropy T*S EENTRO = -0.02386277 eigenvalues EBANDS = -2446.03585694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.97050150 eV energy without entropy = -410.94663872 energy(sigma->0) = -410.96254724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10763 total energy-change (2. order) :-0.3760039E+00 (-0.2488716E-02) number of electron 674.0000009 magnetization 22.0021500 augmentation part 200.0921017 magnetization 16.8667432 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.267592 electrons x Angstroem Tr[quadrupol] -14400.402992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002095 eV added-field ion interaction 8.764929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66931E+00 rms(broyden)= 0.66931E+00 rms(prec ) = 0.76881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8796 6.6940 2.2741 1.4880 1.4880 0.7395 0.7395 0.7450 0.7450 0.5881 0.3490 0.3490 0.2245 0.2245 0.3504 0.3100 0.1286 0.2275 0.2275 0.2147 0.1851 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.41503677 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399816.86794452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.76926621 PAW double counting = 61646.80221022 -60024.38536878 entropy T*S EENTRO = -0.02367643 eigenvalues EBANDS = -2443.95748817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.34650538 eV energy without entropy = -411.32282896 energy(sigma->0) = -411.33861324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10343 total energy-change (2. order) :-0.2236122E+00 (-0.1458418E-02) number of electron 674.0000009 magnetization 21.6041217 augmentation part 200.0848070 magnetization 16.7583748 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.242114 electrons x Angstroem Tr[quadrupol] -14400.822033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001715 eV added-field ion interaction 7.930415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65807E+00 rms(broyden)= 0.65807E+00 rms(prec ) = 0.74325E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8530 6.6407 2.2663 1.4864 1.4864 0.7402 0.7402 0.7455 0.7455 0.5870 0.2896 0.3490 0.3490 0.2586 0.2586 0.3467 0.3114 0.1286 0.2277 0.2277 0.2147 0.1850 0.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.58090193 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399822.43563622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.53289280 PAW double counting = 61633.11659126 -60010.65549367 entropy T*S EENTRO = -0.02321782 eigenvalues EBANDS = -2437.58761516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.57011757 eV energy without entropy = -411.54689975 energy(sigma->0) = -411.56237830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10396 total energy-change (2. order) :-0.2088862E+00 (-0.7969506E-03) number of electron 674.0000009 magnetization 22.3557976 augmentation part 200.0829305 magnetization 17.7179362 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.228674 electrons x Angstroem Tr[quadrupol] -14401.059205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001530 eV added-field ion interaction 7.490183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65437E+00 rms(broyden)= 0.65437E+00 rms(prec ) = 0.73315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8650 6.3855 2.2203 1.2721 1.4703 1.4703 0.7445 0.7445 0.7459 0.7459 0.5937 0.3987 0.3987 0.3490 0.3490 0.3400 0.3156 0.1286 0.2306 0.2306 0.2148 0.1840 0.1884 0.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.14085503 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399825.24585402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.31319623 PAW double counting = 61623.42872937 -60000.94800353 entropy T*S EENTRO = -0.02258448 eigenvalues EBANDS = -2434.34680164 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.77900374 eV energy without entropy = -411.75641926 energy(sigma->0) = -411.77147558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10494 total energy-change (2. order) : 0.1699752E+00 (-0.7107756E-03) number of electron 674.0000009 magnetization 24.0672885 augmentation part 200.0911979 magnetization 19.0284060 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.255986 electrons x Angstroem Tr[quadrupol] -14400.637459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001917 eV added-field ion interaction 8.384768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65208E+00 rms(broyden)= 0.65208E+00 rms(prec ) = 0.73713E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9136 6.2812 2.6709 2.2368 1.4721 1.4721 0.7565 0.7565 0.7444 0.7444 0.6002 0.6002 0.5548 0.3492 0.3492 0.3690 0.1286 0.3218 0.2981 0.2384 0.2317 0.2151 0.1848 0.1848 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.03505373 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399820.22447742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.48844392 PAW double counting = 61640.58147223 -60018.14996761 entropy T*S EENTRO = -0.02423604 eigenvalues EBANDS = -2440.21677668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.60902856 eV energy without entropy = -411.58479252 energy(sigma->0) = -411.60094988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12918 total energy-change (2. order) : 0.4014190E+00 (-0.3412927E-02) number of electron 674.0000009 magnetization 28.0311661 augmentation part 200.0975071 magnetization 22.0174278 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.306735 electrons x Angstroem Tr[quadrupol] -14399.822653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002753 eV added-field ion interaction 10.047042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63178E+00 rms(broyden)= 0.63178E+00 rms(prec ) = 0.72052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0064 6.2928 5.0906 2.2739 1.4720 1.4720 0.8367 0.8367 0.7313 0.7313 0.7398 0.7398 0.5224 0.3492 0.3492 0.3886 0.3886 0.1286 0.3014 0.3014 0.2330 0.2330 0.2149 0.1845 0.1845 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.69649159 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399811.06169220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.93820276 PAW double counting = 61666.26437314 -60043.81658446 entropy T*S EENTRO = -0.02653424 eigenvalues EBANDS = -2451.10332547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.20760958 eV energy without entropy = -411.18107534 energy(sigma->0) = -411.19876483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15514 total energy-change (2. order) : 0.7103769E+00 (-0.1287039E-01) number of electron 674.0000009 magnetization 30.4156644 augmentation part 200.1129596 magnetization 22.1826505 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.450798 electrons x Angstroem Tr[quadrupol] -14399.078080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005945 eV added-field ion interaction 33.596014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58008E+00 rms(broyden)= 0.58007E+00 rms(prec ) = 0.65501E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0528 6.8442 6.2308 2.2570 1.4589 1.4589 0.9310 0.9310 0.7328 0.7328 0.7379 0.7379 0.5410 0.3493 0.3493 0.4337 0.4337 0.1286 0.3116 0.3116 0.2398 0.2398 0.2318 0.2150 0.1846 0.1846 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.24227122 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399792.90259308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.89004605 PAW double counting = 61710.97374184 -60088.40945826 entropy T*S EENTRO = -0.01489327 eigenvalues EBANDS = -2493.17780652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.49723271 eV energy without entropy = -410.48233944 energy(sigma->0) = -410.49226829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14323 total energy-change (2. order) : 0.8907389E-01 (-0.4889690E-02) number of electron 674.0000009 magnetization 32.0526009 augmentation part 200.1087463 magnetization 22.9245544 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.524068 electrons x Angstroem Tr[quadrupol] -14398.745987 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008035 eV added-field ion interaction 50.001926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61650E+00 rms(broyden)= 0.61649E+00 rms(prec ) = 0.69475E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0274 7.1736 6.1838 2.2589 1.4580 1.4580 0.9402 0.9402 0.7331 0.7331 0.7377 0.7377 0.5425 0.3493 0.3493 0.4357 0.4357 0.1286 0.3118 0.3118 0.2413 0.2413 0.2318 0.2151 0.1846 0.1846 0.1643 0.0570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.64609341 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399782.35745539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.18979924 PAW double counting = 61745.64179378 -60123.12046000 entropy T*S EENTRO = -0.00952330 eigenvalues EBANDS = -2520.29986588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.40815882 eV energy without entropy = -410.39863552 energy(sigma->0) = -410.40498439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11876 total energy-change (2. order) : 0.3064975E+00 (-0.1584463E-02) number of electron 674.0000009 magnetization 19.9267176 augmentation part 200.1122735 magnetization 10.3047679 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.584238 electrons x Angstroem Tr[quadrupol] -14398.453554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009986 eV added-field ion interaction 62.715480 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66485E+00 rms(broyden)= 0.66485E+00 rms(prec ) = 0.74709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9975 7.9579 2.6285 2.6285 2.1201 1.4691 1.4691 0.9610 0.9610 0.7413 0.7413 0.7488 0.7488 0.6569 0.5106 0.3492 0.3492 0.4280 0.1286 0.3133 0.3133 0.2996 0.2339 0.2339 0.2150 0.1844 0.1844 0.1899 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.35769653 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399773.31452994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.62556998 PAW double counting = 61769.41355038 -60146.94831062 entropy T*S EENTRO = -0.01048877 eigenvalues EBANDS = -2542.12660822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.10166134 eV energy without entropy = -410.09117256 energy(sigma->0) = -410.09816508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17472 total energy-change (2. order) :-0.2462130E+01 (-0.7750957E-01) number of electron 674.0000009 magnetization 12.1927686 augmentation part 199.9806446 magnetization 7.9687879 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.186483 electrons x Angstroem Tr[quadrupol] -14403.242179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001017 eV added-field ion interaction 11.115767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58051E+00 rms(broyden)= 0.58047E+00 rms(prec ) = 0.58663E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0744 9.3362 3.2865 3.2865 2.1062 1.4911 1.4911 1.0383 1.0383 0.7424 0.7424 0.7373 0.7373 0.6391 0.5068 0.5068 0.3492 0.3492 0.3686 0.1286 0.2907 0.2907 0.2910 0.2338 0.2338 0.2150 0.1847 0.1836 0.1884 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.76695211 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399859.00187904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.65915225 PAW double counting = 61639.22023588 -60016.59018788 entropy T*S EENTRO = -0.02108248 eigenvalues EBANDS = -2404.49844158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.56379142 eV energy without entropy = -412.54270894 energy(sigma->0) = -412.55676392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16489 total energy-change (2. order) :-0.2009761E+01 (-0.2510305E-01) number of electron 674.0000009 magnetization 2.3392159 augmentation part 199.9510797 magnetization 0.4712302 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.064920 electrons x Angstroem Tr[quadrupol] -14406.493376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000123 eV added-field ion interaction -2.320133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48227E+00 rms(broyden)= 0.48225E+00 rms(prec ) = 0.50582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1291 11.3784 3.4335 3.4335 2.0815 1.5426 1.5426 1.0371 1.0371 0.7432 0.7432 0.7276 0.7276 0.6010 0.5421 0.5421 0.3492 0.3492 0.3753 0.1286 0.3099 0.2839 0.2839 0.2785 0.2331 0.2331 0.2150 0.1845 0.1841 0.1879 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.33194624 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399899.37692725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59948652 PAW double counting = 61575.20528907 -59952.54205949 entropy T*S EENTRO = 0.01470563 eigenvalues EBANDS = -2350.70745256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.57355254 eV energy without entropy = -414.58825817 energy(sigma->0) = -414.57845441 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16783 total energy-change (2. order) :-0.8035345E+00 (-0.3623843E-01) number of electron 674.0000009 magnetization 1.3211792 augmentation part 199.9876720 magnetization 1.0828631 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.290534 electrons x Angstroem Tr[quadrupol] -14410.084322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002469 eV added-field ion interaction -19.918540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49863E+00 rms(broyden)= 0.49861E+00 rms(prec ) = 0.58982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1137 11.9890 3.3168 3.3168 2.0306 1.5870 1.5870 0.9565 0.9565 0.7439 0.7439 0.7631 0.7631 0.5786 0.5786 0.3493 0.3493 0.3779 0.3779 0.3853 0.3442 0.3442 0.1286 0.2980 0.2544 0.2341 0.2341 0.2150 0.1647 0.1832 0.1848 0.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.73119245 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399942.37331510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81517544 PAW double counting = 61487.08970028 -59864.42748123 entropy T*S EENTRO = 0.00790025 eigenvalues EBANDS = -2290.12171846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.37708706 eV energy without entropy = -415.38498730 energy(sigma->0) = -415.37972047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12691 total energy-change (2. order) : 0.3783894E+00 (-0.2284579E-02) number of electron 674.0000009 magnetization 3.4540972 augmentation part 199.9888536 magnetization 3.5368747 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.381661 electrons x Angstroem Tr[quadrupol] -14410.861198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004262 eV added-field ion interaction -18.194933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45800E+00 rms(broyden)= 0.45800E+00 rms(prec ) = 0.52994E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1023 12.0648 3.2231 3.2231 1.9790 1.6240 1.6240 0.9234 0.9234 0.8236 0.8236 0.7465 0.7465 0.6053 0.6053 0.5916 0.5916 0.3492 0.3492 0.4233 0.3958 0.1286 0.3038 0.3038 0.2944 0.2341 0.2341 0.2150 0.1646 0.2033 0.1836 0.1848 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.45300772 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399948.09219725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16475685 PAW double counting = 61493.25286739 -59870.72568454 entropy T*S EENTRO = 0.00605034 eigenvalues EBANDS = -2285.95895747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.99869765 eV energy without entropy = -415.00474799 energy(sigma->0) = -415.00071443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13135 total energy-change (2. order) :-0.2885285E+00 (-0.3180980E-02) number of electron 674.0000009 magnetization 5.4293450 augmentation part 199.9773018 magnetization 5.1388366 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.336192 electrons x Angstroem Tr[quadrupol] -14409.612382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003307 eV added-field ion interaction -25.054977 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36523E+00 rms(broyden)= 0.36523E+00 rms(prec ) = 0.42812E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1947 14.3464 3.4040 3.4040 1.8613 1.8613 1.6535 1.2652 1.2652 0.9717 0.9717 0.7435 0.7435 0.6696 0.6696 0.5450 0.5450 0.5380 0.3492 0.3492 0.3828 0.1286 0.3073 0.3073 0.3032 0.2680 0.2336 0.2336 0.2150 0.1884 0.1846 0.1839 0.1647 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.59391865 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399936.59358409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.83986683 PAW double counting = 61544.98979111 -59922.70603679 entropy T*S EENTRO = 0.00691231 eigenvalues EBANDS = -2290.31955353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.28722620 eV energy without entropy = -415.29413850 energy(sigma->0) = -415.28953030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15830 total energy-change (2. order) :-0.9487272E+00 (-0.1666560E-01) number of electron 674.0000009 magnetization 2.4347165 augmentation part 200.0317164 magnetization 1.6841170 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.409559 electrons x Angstroem Tr[quadrupol] -14408.586834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004907 eV added-field ion interaction -19.524882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26276E+00 rms(broyden)= 0.26274E+00 rms(prec ) = 0.28800E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2667 17.6954 3.2397 3.2397 1.9809 1.9809 1.4643 1.2858 1.2858 0.9654 0.9654 0.7434 0.7434 0.7311 0.7311 0.5439 0.5439 0.5508 0.3492 0.3492 0.4246 0.3895 0.1286 0.3049 0.3049 0.2953 0.2590 0.2337 0.2337 0.2150 0.1882 0.1847 0.1837 0.1646 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.12241290 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399900.70545399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.65389430 PAW double counting = 61645.49121750 -60023.93520789 entropy T*S EENTRO = 0.00349817 eigenvalues EBANDS = -2330.76777368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23595337 eV energy without entropy = -416.23945154 energy(sigma->0) = -416.23711943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14173 total energy-change (2. order) :-0.9922537E-01 (-0.5043991E-02) number of electron 674.0000009 magnetization 1.3120558 augmentation part 200.0842618 magnetization 1.1515621 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.439854 electrons x Angstroem Tr[quadrupol] -14409.504331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005660 eV added-field ion interaction -14.407344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18832E+00 rms(broyden)= 0.18832E+00 rms(prec ) = 0.20619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3031 19.6496 3.0989 3.0989 2.0626 2.0626 1.4831 1.3626 1.3626 0.9836 0.9836 0.7429 0.7429 0.7652 0.7652 0.5766 0.5766 0.5426 0.4977 0.3492 0.3492 0.3810 0.1286 0.3143 0.3143 0.3007 0.3007 0.2150 0.2453 0.2331 0.2331 0.1882 0.1846 0.1837 0.1647 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.23919785 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399896.44709857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.36195582 PAW double counting = 61628.70679793 -60007.27519995 entropy T*S EENTRO = 0.00491703 eigenvalues EBANDS = -2339.82720817 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33517875 eV energy without entropy = -416.34009578 energy(sigma->0) = -416.33681776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11794 total energy-change (2. order) :-0.2002303E+00 (-0.1396807E-02) number of electron 674.0000009 magnetization 0.6846558 augmentation part 200.0908284 magnetization 0.7282159 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.406794 electrons x Angstroem Tr[quadrupol] -14409.513992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004841 eV added-field ion interaction -10.897006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17741E+00 rms(broyden)= 0.17741E+00 rms(prec ) = 0.20434E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3129 20.7358 3.0075 3.0075 2.1564 2.1564 1.5480 1.4278 1.4278 1.0059 1.0059 0.7432 0.7432 0.7678 0.7678 0.5828 0.5828 0.5149 0.4621 0.4621 0.3492 0.3492 0.4027 0.3059 0.3059 0.2998 0.1286 0.2571 0.2333 0.2333 0.2150 0.1928 0.1874 0.1834 0.1847 0.1647 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.75035468 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399889.62596993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.08332885 PAW double counting = 61627.29466509 -60005.87780363 entropy T*S EENTRO = 0.00275779 eigenvalues EBANDS = -2350.06420119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53540904 eV energy without entropy = -416.53816682 energy(sigma->0) = -416.53632830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11054 total energy-change (2. order) :-0.2327748E+00 (-0.8087593E-03) number of electron 674.0000009 magnetization 0.4647262 augmentation part 200.0901771 magnetization 0.6147830 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.376397 electrons x Angstroem Tr[quadrupol] -14409.320622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004145 eV added-field ion interaction -8.959729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16745E+00 rms(broyden)= 0.16744E+00 rms(prec ) = 0.20624E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3246 21.5707 2.9677 2.9677 2.2372 2.2372 1.6630 1.5135 1.5135 0.9674 0.9674 0.7439 0.7439 0.7652 0.7652 0.6496 0.6496 0.5535 0.5535 0.5439 0.3492 0.3492 0.3858 0.3293 0.3066 0.3066 0.1286 0.2931 0.2489 0.2336 0.2336 0.2150 0.1881 0.1847 0.1837 0.1711 0.1647 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.68832879 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399881.37991005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.79689810 PAW double counting = 61630.46738771 -60009.04514855 entropy T*S EENTRO = 0.00392343 eigenvalues EBANDS = -2360.20112260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76818385 eV energy without entropy = -416.77210729 energy(sigma->0) = -416.76949167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10973 total energy-change (2. order) :-0.1678735E+00 (-0.7170218E-03) number of electron 674.0000009 magnetization 0.0366081 augmentation part 200.0988164 magnetization 0.2442371 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.356531 electrons x Angstroem Tr[quadrupol] -14408.756038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003719 eV added-field ion interaction -8.486818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14847E+00 rms(broyden)= 0.14847E+00 rms(prec ) = 0.18218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3283 22.1946 2.9235 2.9235 2.2857 2.2857 1.8217 1.5254 1.5254 0.9247 0.9247 0.8897 0.8897 0.7427 0.7427 0.6609 0.6609 0.6061 0.6061 0.5424 0.3492 0.3492 0.4148 0.3812 0.1286 0.3061 0.3061 0.2905 0.2901 0.2465 0.2335 0.2335 0.2150 0.1882 0.1846 0.1837 0.1691 0.1647 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.16166546 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399865.38831113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55341448 PAW double counting = 61636.33412487 -60014.91802055 entropy T*S EENTRO = 0.00322968 eigenvalues EBANDS = -2376.58361943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93605732 eV energy without entropy = -416.93928700 energy(sigma->0) = -416.93713388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11074 total energy-change (2. order) :-0.7116968E-01 (-0.6834530E-03) number of electron 674.0000009 magnetization -0.1424059 augmentation part 200.1139600 magnetization 0.1531620 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.342057 electrons x Angstroem Tr[quadrupol] -14407.796106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003423 eV added-field ion interaction -17.327448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13578E+00 rms(broyden)= 0.13578E+00 rms(prec ) = 0.16140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3289 22.5307 2.9054 2.9054 2.3868 2.3868 1.9619 1.4730 1.4730 1.0552 1.0552 0.9406 0.9406 0.7421 0.7421 0.6653 0.6653 0.6229 0.6229 0.5203 0.5203 0.3492 0.3492 0.3667 0.3454 0.3125 0.3125 0.1286 0.2989 0.2688 0.2447 0.2335 0.2335 0.2150 0.1882 0.1846 0.1837 0.1688 0.1646 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.32133180 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399847.16981238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40032308 PAW double counting = 61635.75665580 -60014.32233468 entropy T*S EENTRO = 0.00344396 eigenvalues EBANDS = -2385.89829388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00722700 eV energy without entropy = -417.01067095 energy(sigma->0) = -417.00837498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11332 total energy-change (2. order) :-0.1037353E+00 (-0.6610893E-03) number of electron 674.0000009 magnetization 0.1566747 augmentation part 200.1319151 magnetization 0.4693713 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.286867 electrons x Angstroem Tr[quadrupol] -14406.996549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002408 eV added-field ion interaction -10.252170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12031E+00 rms(broyden)= 0.12030E+00 rms(prec ) = 0.14324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3235 22.4410 2.9182 2.9182 2.5042 2.3024 2.3024 1.4774 1.4774 1.1612 1.1612 0.9373 0.9373 0.7425 0.7425 0.6631 0.6631 0.6565 0.6565 0.5387 0.5387 0.5000 0.3492 0.3492 0.3913 0.1286 0.3265 0.3068 0.3068 0.2974 0.2636 0.2336 0.2336 0.2426 0.2150 0.1882 0.1846 0.1837 0.1689 0.1646 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.39762494 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399822.46675614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21560467 PAW double counting = 61638.77957311 -60017.33911379 entropy T*S EENTRO = 0.00325668 eigenvalues EBANDS = -2417.60261110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11096234 eV energy without entropy = -417.11421902 energy(sigma->0) = -417.11204790 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11947 total energy-change (2. order) :-0.1180112E+00 (-0.8972142E-03) number of electron 674.0000009 magnetization 0.7773250 augmentation part 200.1456304 magnetization 0.9805004 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.198737 electrons x Angstroem Tr[quadrupol] -14405.576483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001155 eV added-field ion interaction -5.916639 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88890E-01 rms(broyden)= 0.88888E-01 rms(prec ) = 0.10783E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3254 22.2470 3.3789 2.9283 2.9283 2.2636 2.2636 1.4784 1.4784 1.2580 1.2580 0.9286 0.9286 0.7429 0.7429 0.6958 0.6958 0.6608 0.6608 0.6216 0.6216 0.5384 0.3492 0.3492 0.3719 0.3719 0.1286 0.3072 0.3072 0.3030 0.2946 0.2601 0.2150 0.2335 0.2335 0.2423 0.1882 0.1846 0.1837 0.1689 0.1646 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.73440816 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399791.38509408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02170179 PAW double counting = 61648.36321744 -60026.91636327 entropy T*S EENTRO = 0.00227004 eigenvalues EBANDS = -2452.95057289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22897349 eV energy without entropy = -417.23124354 energy(sigma->0) = -417.22973018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12601 total energy-change (2. order) :-0.1203489E+00 (-0.1425920E-02) number of electron 674.0000009 magnetization 1.1826256 augmentation part 200.1629129 magnetization 1.1834010 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.088184 electrons x Angstroem Tr[quadrupol] -14403.582908 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000228 eV added-field ion interaction -2.362244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51940E-01 rms(broyden)= 0.51935E-01 rms(prec ) = 0.59069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3209 22.2153 3.8540 2.9287 2.9287 2.3211 2.3211 1.4853 1.4853 1.2370 1.2370 0.9282 0.9282 0.7429 0.7429 0.8126 0.8126 0.6475 0.6475 0.6192 0.6192 0.5321 0.3492 0.3492 0.4091 0.4091 0.3492 0.1286 0.3074 0.3074 0.2981 0.2898 0.2549 0.2150 0.2336 0.2336 0.2417 0.1882 0.1846 0.1837 0.1689 0.1646 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.28973059 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399750.57299734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81414457 PAW double counting = 61659.95174465 -60038.50129877 entropy T*S EENTRO = 0.00107306 eigenvalues EBANDS = -2497.23317847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34932239 eV energy without entropy = -417.35039546 energy(sigma->0) = -417.34968008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11632 total energy-change (2. order) :-0.5772526E-01 (-0.7102221E-03) number of electron 674.0000009 magnetization 1.3154865 augmentation part 200.1751288 magnetization 1.1745803 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.020041 electrons x Angstroem Tr[quadrupol] -14402.200057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.596630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45915E-01 rms(broyden)= 0.45912E-01 rms(prec ) = 0.47002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3302 22.2478 4.4918 2.9283 2.9283 2.4087 2.4087 1.5173 1.5173 1.1651 1.1651 1.0465 1.0465 0.9187 0.9187 0.7427 0.7427 0.6398 0.6398 0.6403 0.6403 0.5352 0.5352 0.3492 0.3492 0.4150 0.3917 0.1286 0.3084 0.3084 0.3196 0.2977 0.2756 0.2545 0.2150 0.2335 0.2335 0.2411 0.1882 0.1846 0.1837 0.1689 0.1646 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.05556088 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399722.92944253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70230596 PAW double counting = 61666.33455857 -60044.88943732 entropy T*S EENTRO = 0.00089545 eigenvalues EBANDS = -2526.58294799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40704765 eV energy without entropy = -417.40794311 energy(sigma->0) = -417.40734614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11694 total energy-change (2. order) :-0.5680955E-01 (-0.7496248E-03) number of electron 674.0000009 magnetization 1.0576928 augmentation part 200.1907189 magnetization 0.8253179 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.048454 electrons x Angstroem Tr[quadrupol] -14400.746022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction 1.297975 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48714E-01 rms(broyden)= 0.48712E-01 rms(prec ) = 0.52082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 22.2907 6.2170 2.9274 2.9274 2.5033 2.5033 1.7425 1.7425 1.3793 1.3793 1.1126 0.9218 0.9218 0.7427 0.7427 0.8301 0.6898 0.6898 0.6460 0.6460 0.6111 0.6111 0.5019 0.3492 0.3492 0.3848 0.3631 0.1286 0.3080 0.3080 0.3102 0.2957 0.2686 0.2150 0.2500 0.2335 0.2335 0.2413 0.1882 0.1846 0.1837 0.1689 0.1646 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.95010855 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399693.27511513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58779918 PAW double counting = 61671.36098845 -60049.95014490 entropy T*S EENTRO = 0.00111585 eigenvalues EBANDS = -2558.04006851 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.46385720 eV energy without entropy = -417.46497305 energy(sigma->0) = -417.46422915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11437 total energy-change (2. order) :-0.1223280E+00 (-0.5610031E-03) number of electron 674.0000009 magnetization 0.0694924 augmentation part 200.1996969 magnetization -0.1592480 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.093209 electrons x Angstroem Tr[quadrupol] -14399.711379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000254 eV added-field ion interaction 2.496834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46655E-01 rms(broyden)= 0.46654E-01 rms(prec ) = 0.53741E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 23.0298 5.0427 2.6501 2.6501 2.7156 2.1079 1.3925 1.3925 0.9343 0.9343 0.9653 0.9653 0.6117 0.6117 0.7098 0.7098 0.7234 0.5477 0.5477 0.5420 0.1198 0.3994 0.3643 0.3643 0.3279 0.2945 0.2945 0.3039 0.2926 0.1649 0.1669 0.1683 0.1882 0.1863 0.1835 0.2669 0.2311 0.2311 0.2409 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.14878196 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399672.59469353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43057620 PAW double counting = 61677.80693868 -60056.46344816 entropy T*S EENTRO = 0.00104875 eigenvalues EBANDS = -2579.81684843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58618522 eV energy without entropy = -417.58723397 energy(sigma->0) = -417.58653481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11462 total energy-change (2. order) :-0.1904372E-01 (-0.6555491E-03) number of electron 674.0000009 magnetization 0.3197140 augmentation part 200.1926351 magnetization 0.3313952 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.024840 electrons x Angstroem Tr[quadrupol] -14400.768580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 0.665403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28781E-01 rms(broyden)= 0.28778E-01 rms(prec ) = 0.29598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3579 22.8007 5.5333 2.5961 2.5961 2.7338 2.1829 1.4588 1.4588 0.9331 0.9331 0.9424 0.9424 0.5961 0.5961 0.7226 0.6792 0.6792 0.6112 0.6112 0.5392 0.5392 0.1225 0.3755 0.3755 0.3307 0.3307 0.2960 0.2960 0.2925 0.2925 0.1649 0.1672 0.1686 0.1882 0.1864 0.1835 0.2641 0.2313 0.2313 0.2411 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31758769 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399692.35955022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.43022019 PAW double counting = 61665.96728833 -60044.62710136 entropy T*S EENTRO = 0.00112937 eigenvalues EBANDS = -2558.23626223 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60522894 eV energy without entropy = -417.60635831 energy(sigma->0) = -417.60560540 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10446 total energy-change (2. order) :-0.2270556E-01 (-0.1032369E-03) number of electron 674.0000009 magnetization 0.4531843 augmentation part 200.1873399 magnetization 0.4098146 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.031734 electrons x Angstroem Tr[quadrupol] -14400.513472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 0.850089 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20589E-01 rms(broyden)= 0.20589E-01 rms(prec ) = 0.21391E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 22.6851 6.2144 2.5982 2.5982 2.7717 2.3385 1.5989 1.5989 0.9165 0.9165 1.0361 1.0361 1.0154 0.6893 0.6893 0.6060 0.6060 0.6190 0.6190 0.5484 0.5484 0.4197 0.1228 0.3798 0.3582 0.3365 0.3192 0.2946 0.2946 0.2994 0.1649 0.1672 0.1686 0.1882 0.1865 0.1835 0.2880 0.2660 0.2312 0.2312 0.2409 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.50226205 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399689.33044670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41823503 PAW double counting = 61671.47026188 -60050.13755565 entropy T*S EENTRO = 0.00100429 eigenvalues EBANDS = -2561.45315473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62793450 eV energy without entropy = -417.62893880 energy(sigma->0) = -417.62826927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11230 total energy-change (2. order) :-0.3763214E-01 (-0.2129480E-03) number of electron 674.0000009 magnetization 0.0964216 augmentation part 200.1769843 magnetization 0.0235537 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.035600 electrons x Angstroem Tr[quadrupol] -14400.213794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000037 eV added-field ion interaction 1.059857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23071E-01 rms(broyden)= 0.23071E-01 rms(prec ) = 0.24005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 22.9715 7.0546 2.6081 2.6081 2.9372 2.2508 1.5703 1.5703 1.3486 1.0654 1.0654 0.9252 0.9252 0.7012 0.7012 0.5965 0.5965 0.6213 0.6213 0.6077 0.5327 0.5327 0.1220 0.3791 0.3791 0.3554 0.3269 0.2950 0.2950 0.1650 0.1672 0.1686 0.1882 0.1863 0.1835 0.3072 0.2939 0.2313 0.2313 0.2411 0.2480 0.2785 0.2645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.71202194 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399686.41735187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.40400471 PAW double counting = 61678.51890139 -60057.19727930 entropy T*S EENTRO = 0.00092166 eigenvalues EBANDS = -2564.58824448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66556664 eV energy without entropy = -417.66648830 energy(sigma->0) = -417.66587386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10844 total energy-change (2. order) :-0.4052397E-01 (-0.9232612E-04) number of electron 674.0000009 magnetization -0.0699363 augmentation part 200.1764142 magnetization -0.0730267 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.031727 electrons x Angstroem Tr[quadrupol] -14400.146658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction 0.944536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15019E-01 rms(broyden)= 0.15019E-01 rms(prec ) = 0.15554E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 23.1195 8.4612 2.6137 2.6137 2.9531 1.9900 1.9900 1.4301 1.4301 0.9270 0.9270 1.0527 1.0527 0.8369 0.6978 0.6978 0.5832 0.5832 0.6315 0.6315 0.5251 0.5251 0.5261 0.3778 0.3778 0.1325 0.3472 0.3209 0.2963 0.2963 0.1648 0.1687 0.1687 0.1835 0.1882 0.1871 0.2930 0.2930 0.2685 0.2313 0.2313 0.2590 0.2407 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.59670933 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399685.32369567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36419072 PAW double counting = 61676.43196212 -60055.11841362 entropy T*S EENTRO = 0.00093657 eigenvalues EBANDS = -2565.55923938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70609061 eV energy without entropy = -417.70702719 energy(sigma->0) = -417.70640280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10815 total energy-change (2. order) :-0.4505760E-01 (-0.5835691E-04) number of electron 674.0000009 magnetization -0.2546742 augmentation part 200.1770945 magnetization -0.2296010 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.030596 electrons x Angstroem Tr[quadrupol] -14400.037873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction 0.910891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15019E-01 rms(broyden)= 0.15018E-01 rms(prec ) = 0.15459E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 18.2545 7.5051 2.8881 2.8881 2.5381 2.0720 1.7733 1.1164 1.1164 0.9090 0.9090 0.6688 0.6688 0.7468 0.6861 0.6861 0.6485 0.4695 0.4695 0.3838 0.3838 0.3856 0.3676 0.3676 0.1598 0.1646 0.1682 0.1840 0.1872 0.1983 0.2592 0.2592 0.3207 0.2973 0.2912 0.2676 0.2391 0.2427 0.2505 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.56306597 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399683.35150299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31552255 PAW double counting = 61674.84696684 -60053.53766946 entropy T*S EENTRO = 0.00090640 eigenvalues EBANDS = -2567.48989683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75114821 eV energy without entropy = -417.75205461 energy(sigma->0) = -417.75145035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10789 total energy-change (2. order) :-0.3346252E-01 (-0.4744036E-04) number of electron 674.0000009 magnetization -0.1842536 augmentation part 200.1819141 magnetization -0.1250218 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.025235 electrons x Angstroem Tr[quadrupol] -14400.004531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 0.751285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21071E-01 rms(broyden)= 0.21071E-01 rms(prec ) = 0.23032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3260 18.9705 7.6485 2.8461 2.8461 2.5311 2.0543 2.0543 1.1222 1.1222 0.8752 0.8752 0.6593 0.6593 0.7567 0.7567 0.7207 0.6491 0.5952 0.5952 0.5107 0.3728 0.3728 0.3839 0.3718 0.3390 0.1510 0.1646 0.1680 0.1851 0.1889 0.1889 0.2060 0.3051 0.2858 0.2858 0.2925 0.2674 0.2444 0.2444 0.2419 0.2567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.40346850 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399682.21990990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27467171 PAW double counting = 61669.29960601 -60047.98016362 entropy T*S EENTRO = 0.00099155 eigenvalues EBANDS = -2568.46473430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78461074 eV energy without entropy = -417.78560229 energy(sigma->0) = -417.78494125 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10944 total energy-change (2. order) :-0.2951377E-01 (-0.3218954E-04) number of electron 674.0000009 magnetization -0.0715952 augmentation part 200.1800750 magnetization -0.0266087 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.020209 electrons x Angstroem Tr[quadrupol] -14399.977889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.601647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14125E-01 rms(broyden)= 0.14124E-01 rms(prec ) = 0.16087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3270 18.9029 8.0011 2.8026 2.8026 2.5273 2.1793 2.1793 1.1521 1.1521 0.9483 0.9483 0.8183 0.8183 0.6923 0.6923 0.7626 0.6564 0.6564 0.5500 0.5500 0.4277 0.3780 0.3780 0.3836 0.3590 0.1534 0.3396 0.1646 0.1681 0.1919 0.1852 0.1865 0.2825 0.2825 0.3047 0.2925 0.2190 0.2674 0.2347 0.2410 0.2452 0.2574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25383741 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399682.49155587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25066722 PAW double counting = 61670.07285803 -60048.75319230 entropy T*S EENTRO = 0.00101237 eigenvalues EBANDS = -2568.04921068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81412450 eV energy without entropy = -417.81513687 energy(sigma->0) = -417.81446196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11195 total energy-change (2. order) :-0.2007078E-01 (-0.3158010E-04) number of electron 674.0000009 magnetization -0.0036304 augmentation part 200.1775257 magnetization 0.0178831 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.013334 electrons x Angstroem Tr[quadrupol] -14399.997673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.396967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78775E-02 rms(broyden)= 0.78773E-02 rms(prec ) = 0.91604E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 19.0276 8.5807 2.7759 2.7759 2.5457 2.2227 2.2227 1.3080 0.9774 0.9774 0.8107 0.8107 0.8756 0.8756 0.7270 0.7270 0.6682 0.6356 0.5646 0.5646 0.5411 0.3860 0.3860 0.3832 0.3653 0.1511 0.3375 0.3375 0.1648 0.1680 0.1842 0.1915 0.1872 0.2897 0.2897 0.3055 0.2913 0.2263 0.2263 0.2659 0.2548 0.2448 0.2410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.04916367 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399683.78969695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23819727 PAW double counting = 61669.99524541 -60048.66893993 entropy T*S EENTRO = 0.00098794 eigenvalues EBANDS = -2566.56061200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83419528 eV energy without entropy = -417.83518321 energy(sigma->0) = -417.83452459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9995 total energy-change (2. order) :-0.7283137E-02 (-0.1138816E-04) number of electron 674.0000009 magnetization 0.0578399 augmentation part 200.1767773 magnetization 0.0638243 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.008561 electrons x Angstroem Tr[quadrupol] -14400.031244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.254872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53182E-02 rms(broyden)= 0.53180E-02 rms(prec ) = 0.62309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3306 19.0547 9.1288 2.7155 2.7155 2.4316 2.4316 2.0882 1.5122 1.1018 1.1018 0.9371 0.9371 0.7305 0.7305 0.7624 0.7624 0.6746 0.6746 0.6422 0.5332 0.5332 0.4990 0.3780 0.3780 0.1487 0.3833 0.3577 0.3577 0.1648 0.1681 0.1840 0.1871 0.1905 0.3300 0.3040 0.2844 0.2844 0.2917 0.2201 0.2294 0.2664 0.2549 0.2410 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.90707175 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399684.83558769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23429660 PAW double counting = 61669.28498361 -60047.95494171 entropy T*S EENTRO = 0.00097074 eigenvalues EBANDS = -2565.37973103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84147842 eV energy without entropy = -417.84244916 energy(sigma->0) = -417.84180200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9641 total energy-change (2. order) :-0.4412852E-02 (-0.8693256E-05) number of electron 674.0000009 magnetization 0.0697780 augmentation part 200.1766973 magnetization 0.0607647 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.004268 electrons x Angstroem Tr[quadrupol] -14400.067428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.127074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53039E-02 rms(broyden)= 0.53037E-02 rms(prec ) = 0.65280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1035 11.7392 7.5719 2.4392 1.3955 1.3955 1.8938 1.6501 1.5833 1.5833 0.7285 0.7285 1.0008 0.8274 0.8274 0.6757 0.5050 0.5050 0.5854 0.5854 0.5199 0.5199 0.3780 0.3780 0.1492 0.3394 0.3266 0.1637 0.1674 0.1845 0.1845 0.1962 0.2880 0.2880 0.2966 0.2916 0.2658 0.2495 0.2495 0.2413 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.77927576 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399685.73097012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23086926 PAW double counting = 61668.56415767 -60047.22909347 entropy T*S EENTRO = 0.00097352 eigenvalues EBANDS = -2564.36256319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84589127 eV energy without entropy = -417.84686479 energy(sigma->0) = -417.84621577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8570 total energy-change (2. order) :-0.3039281E-02 (-0.5453729E-05) number of electron 674.0000009 magnetization 0.0549493 augmentation part 200.1774073 magnetization 0.0406480 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.000459 electrons x Angstroem Tr[quadrupol] -14400.124482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.012287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45785E-02 rms(broyden)= 0.45783E-02 rms(prec ) = 0.55244E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1163 11.8602 8.1118 2.3526 2.3526 1.3258 1.3258 1.7697 1.5892 1.5892 0.7699 0.7699 0.9900 0.8714 0.8714 0.7279 0.5067 0.5067 0.6010 0.5794 0.5381 0.5381 0.3917 0.3917 0.1495 0.1637 0.1674 0.1846 0.1846 0.1947 0.3396 0.3298 0.3298 0.2884 0.2884 0.2987 0.2687 0.2657 0.2510 0.2485 0.2414 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.63991526 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399686.77560556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22732364 PAW double counting = 61667.75079374 -60046.41386224 entropy T*S EENTRO = 0.00096746 eigenvalues EBANDS = -2563.17992217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84893055 eV energy without entropy = -417.84989801 energy(sigma->0) = -417.84925304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8017 total energy-change (2. order) :-0.2389844E-02 (-0.3912049E-05) number of electron 674.0000009 magnetization 0.0228980 augmentation part 200.1778241 magnetization 0.0106925 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.004158 electrons x Angstroem Tr[quadrupol] -14400.171520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.098987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26892E-02 rms(broyden)= 0.26889E-02 rms(prec ) = 0.31721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1308 12.1453 8.2235 2.6304 2.6304 1.8188 1.6061 1.6061 1.3144 1.3144 0.7666 0.7666 1.0103 1.0103 0.8197 0.8197 0.6719 0.5028 0.5028 0.5919 0.5919 0.4999 0.4999 0.3819 0.3819 0.1493 0.1637 0.1674 0.1848 0.1848 0.1940 0.3397 0.3263 0.2881 0.2881 0.3070 0.2981 0.2658 0.2404 0.2404 0.2515 0.2487 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.55321482 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399687.65243778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22532915 PAW double counting = 61666.85939810 -60045.52071805 entropy T*S EENTRO = 0.00097692 eigenvalues EBANDS = -2562.21854286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85132039 eV energy without entropy = -417.85229731 energy(sigma->0) = -417.85164603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7952 total energy-change (2. order) :-0.1909720E-02 (-0.4231773E-05) number of electron 674.0000009 magnetization 0.0234928 augmentation part 200.1782363 magnetization 0.0180360 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.008879 electrons x Angstroem Tr[quadrupol] -14400.213365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.502789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15126E-02 rms(broyden)= 0.15122E-02 rms(prec ) = 0.17642E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1494 12.6575 8.2264 2.9324 2.5972 2.0514 1.4203 1.4203 1.6170 1.6170 1.0619 1.0619 0.7824 0.7824 0.8447 0.8447 0.7250 0.6025 0.6025 0.5139 0.5139 0.5058 0.5058 0.3910 0.3910 0.3750 0.1488 0.3408 0.1638 0.1674 0.1830 0.1865 0.1946 0.3257 0.2881 0.2881 0.3064 0.2981 0.2658 0.2502 0.2489 0.2405 0.2405 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14941055 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399688.77207846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22424745 PAW double counting = 61666.23032491 -60044.89231451 entropy T*S EENTRO = 0.00097034 eigenvalues EBANDS = -2560.69524971 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85323011 eV energy without entropy = -417.85420045 energy(sigma->0) = -417.85355356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7772 total energy-change (2. order) :-0.1359727E-02 (-0.3599600E-05) number of electron 674.0000009 magnetization 0.0133695 augmentation part 200.1779835 magnetization 0.0078891 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.012638 electrons x Angstroem Tr[quadrupol] -14400.236398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.866410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16095E-02 rms(broyden)= 0.16092E-02 rms(prec ) = 0.20405E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1602 13.0489 8.2284 3.4463 2.5022 1.8966 1.7202 1.7202 1.3244 1.3244 1.4298 0.7790 0.7790 0.9954 0.8580 0.8580 0.7985 0.6481 0.6054 0.6054 0.4971 0.4971 0.5133 0.5133 0.3818 0.3818 0.1489 0.1638 0.1674 0.1836 0.1860 0.1940 0.3376 0.3290 0.2895 0.2895 0.3177 0.3065 0.2955 0.2658 0.2491 0.2491 0.2403 0.2403 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.78578729 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399689.55837263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22468208 PAW double counting = 61666.48134687 -60045.14442065 entropy T*S EENTRO = 0.00097402 eigenvalues EBANDS = -2559.54604612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85458984 eV energy without entropy = -417.85556385 energy(sigma->0) = -417.85491451 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6878 total energy-change (2. order) :-0.6580098E-03 (-0.1165675E-05) number of electron 674.0000009 magnetization -0.0041107 augmentation part 200.1778131 magnetization -0.0072204 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.014403 electrons x Angstroem Tr[quadrupol] -14400.254761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -1.030419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90089E-03 rms(broyden)= 0.90040E-03 rms(prec ) = 0.95173E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0564 11.5449 4.1500 3.5452 2.1114 2.1114 1.1671 1.1671 1.6824 1.1797 1.1797 0.9707 0.9707 0.8179 0.7228 0.7228 0.5961 0.5961 0.5996 0.5996 0.4783 0.1264 0.3985 0.3829 0.3829 0.1662 0.1677 0.1778 0.1912 0.3430 0.3229 0.3078 0.3015 0.2905 0.2746 0.2746 0.2631 0.2474 0.2411 0.2411 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.62177728 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399690.05910662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22519978 PAW double counting = 61666.62232961 -60045.28665608 entropy T*S EENTRO = 0.00098183 eigenvalues EBANDS = -2558.88123296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85524785 eV energy without entropy = -417.85622968 energy(sigma->0) = -417.85557513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6485 total energy-change (2. order) :-0.4078850E-03 (-0.6078316E-06) number of electron 674.0000009 magnetization 0.0077256 augmentation part 200.1780188 magnetization 0.0083663 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.015210 electrons x Angstroem Tr[quadrupol] -14400.267149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -1.088145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11416E-02 rms(broyden)= 0.11412E-02 rms(prec ) = 0.14817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0497 11.5605 4.2430 3.5144 2.0973 2.0973 1.1908 1.1908 1.5723 1.5723 0.9517 0.9517 1.1349 0.8951 0.7263 0.7015 0.7015 0.5790 0.5790 0.5737 0.5737 0.1057 0.4318 0.3836 0.3836 0.1661 0.1678 0.1744 0.1898 0.3471 0.3232 0.3102 0.3102 0.2905 0.2727 0.2727 0.2742 0.2644 0.2338 0.2479 0.2413 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.56405099 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399690.29703950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22489567 PAW double counting = 61666.50354358 -60045.16876517 entropy T*S EENTRO = 0.00099528 eigenvalues EBANDS = -2558.58479592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85565573 eV energy without entropy = -417.85665102 energy(sigma->0) = -417.85598750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5604 total energy-change (2. order) :-0.2123228E-03 (-0.2807084E-06) number of electron 674.0000009 magnetization 0.0092947 augmentation part 200.1778336 magnetization 0.0073170 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.015130 electrons x Angstroem Tr[quadrupol] -14400.265635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -1.037256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68092E-03 rms(broyden)= 0.68036E-03 rms(prec ) = 0.74726E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0560 11.5691 4.6774 3.5946 2.0859 2.0859 1.7811 1.7811 1.1654 1.1654 1.1546 0.9305 0.9305 0.9300 0.7345 0.7345 0.7386 0.5683 0.5683 0.6397 0.5858 0.4380 0.1114 0.3872 0.3726 0.3700 0.1663 0.1673 0.1740 0.1897 0.3269 0.2206 0.3156 0.3040 0.3040 0.2859 0.2725 0.2725 0.2598 0.2598 0.2498 0.2413 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.61494013 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399690.30437034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22516399 PAW double counting = 61666.69409713 -60045.35929858 entropy T*S EENTRO = 0.00098473 eigenvalues EBANDS = -2558.62884443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85586806 eV energy without entropy = -417.85685278 energy(sigma->0) = -417.85619630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4287 total energy-change (2. order) :-0.1680917E-03 (-0.1753216E-06) number of electron 674.0000009 magnetization 0.0068208 augmentation part 200.1777696 magnetization 0.0046053 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.015328 electrons x Angstroem Tr[quadrupol] -14400.270245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -1.005137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62251E-03 rms(broyden)= 0.62191E-03 rms(prec ) = 0.65599E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0646 11.6199 4.9148 3.5895 2.0503 2.0503 1.9325 1.9325 1.2030 1.2030 1.2704 0.9346 0.9346 0.9132 0.9132 0.7604 0.6461 0.6461 0.7052 0.6225 0.5584 0.5584 0.4318 0.1083 0.3806 0.3806 0.1661 0.1678 0.1732 0.1732 0.1883 0.3574 0.3287 0.2382 0.2418 0.2471 0.2503 0.2542 0.3085 0.2653 0.2961 0.2905 0.2861 0.2834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.64705827 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399690.41073944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22545696 PAW double counting = 61666.77745615 -60045.44291380 entropy T*S EENTRO = 0.00098439 eigenvalues EBANDS = -2558.55479799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85603615 eV energy without entropy = -417.85702054 energy(sigma->0) = -417.85636428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3593 total energy-change (2. order) :-0.1160115E-03 (-0.1038558E-06) number of electron 674.0000009 magnetization 0.0020531 augmentation part 200.1778098 magnetization 0.0004327 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.015569 electrons x Angstroem Tr[quadrupol] -14400.273038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -1.020959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53688E-03 rms(broyden)= 0.53621E-03 rms(prec ) = 0.64114E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0668 11.6129 5.0768 3.6489 2.0881 2.0208 2.0208 1.3100 1.3100 1.7046 1.7046 0.9454 0.9454 0.9223 0.9223 0.7539 0.6535 0.6535 0.6881 0.5964 0.5964 0.6010 0.4521 0.0987 0.3989 0.3767 0.3653 0.1662 0.1678 0.1726 0.1726 0.1884 0.3297 0.3297 0.3073 0.3073 0.2872 0.2835 0.2770 0.2644 0.2359 0.2509 0.2447 0.2447 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.63123671 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399690.48766074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22546430 PAW double counting = 61666.73484664 -60045.40023830 entropy T*S EENTRO = 0.00098366 eigenvalues EBANDS = -2558.46224375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85615216 eV energy without entropy = -417.85713582 energy(sigma->0) = -417.85648005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3709 total energy-change (2. order) :-0.4226434E-04 (-0.8463157E-07) number of electron 674.0000009 magnetization 0.0018107 augmentation part 200.1779000 magnetization 0.0013067 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.015816 electrons x Angstroem Tr[quadrupol] -14400.281245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.989921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17370E-03 rms(broyden)= 0.17160E-03 rms(prec ) = 0.20058E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0093 7.4785 5.5072 3.9602 2.0532 2.0532 2.0885 1.7727 0.9431 0.9431 1.2157 1.1226 0.8038 0.8038 0.7325 0.7325 0.6312 0.6312 0.5791 0.4751 0.4751 0.1023 0.4049 0.4049 0.3863 0.1665 0.1712 0.1889 0.1799 0.3392 0.3256 0.3093 0.3093 0.2996 0.2728 0.2728 0.2641 0.2361 0.2516 0.2411 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.66227450 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399690.60200393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22544099 PAW double counting = 61666.63703897 -60045.30236244 entropy T*S EENTRO = 0.00098717 eigenvalues EBANDS = -2558.37902900 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85619442 eV energy without entropy = -417.85718160 energy(sigma->0) = -417.85652348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3319 total energy-change (2. order) :-0.1334748E-04 (-0.5565234E-07) number of electron 674.0000009 magnetization 0.0013352 augmentation part 200.1779009 magnetization 0.0008754 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.015982 electrons x Angstroem Tr[quadrupol] -14400.288611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.952620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13011E-03 rms(broyden)= 0.12731E-03 rms(prec ) = 0.14768E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0224 8.0947 5.2425 4.1358 2.2261 2.0940 2.0940 1.7962 0.9330 0.9330 1.2645 1.1515 0.9764 0.8324 0.7309 0.7309 0.5953 0.5953 0.6005 0.6005 0.4746 0.4746 0.1051 0.3953 0.3953 0.3976 0.1665 0.1715 0.1805 0.1890 0.3392 0.3236 0.3093 0.3093 0.2342 0.2413 0.2447 0.2505 0.2828 0.2685 0.2685 0.2670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.69957455 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399690.71989088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22562184 PAW double counting = 61666.61139747 -60045.27659968 entropy T*S EENTRO = 0.00098803 eigenvalues EBANDS = -2558.29875841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85620777 eV energy without entropy = -417.85719580 energy(sigma->0) = -417.85653712 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2984 total energy-change (2. order) : 0.5694455E-05 (-0.3025711E-07) number of electron 674.0000009 magnetization 0.0013352 augmentation part 200.1779009 magnetization 0.0008754 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.016067 electrons x Angstroem Tr[quadrupol] -14400.290098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.957727 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.69446780 Ewald energy TEWEN = 349800.95082600 -Hartree energ DENC = -399690.75747978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22563822 PAW double counting = 61666.60254539 -60045.26772628 entropy T*S EENTRO = 0.00098578 eigenvalues EBANDS = -2558.25609252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.85620208 eV energy without entropy = -417.85718786 energy(sigma->0) = -417.85653067 -------------------------------------------------------------------------------------------------------- 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 -73.8845 2 -73.8817 3 -73.8871 4 -73.8739 5 -73.8847 6 -73.8605 7 -73.8791 8 -73.8840 9 -73.8596 10 -73.8759 11 -73.8749 12 -73.8759 13 -73.8622 14 -73.8717 15 -73.8781 16 -73.8638 17 -74.4023 18 -74.3991 19 -74.4111 20 -74.3992 21 -74.3989 22 -74.4032 23 -74.3987 24 -74.3763 25 -74.4046 26 -74.4106 27 -74.3965 28 -74.3780 29 -74.4170 30 -74.4048 31 -74.3723 32 -74.4097 33 -74.4075 34 -74.3854 35 -74.4222 36 -74.3988 37 -74.3891 38 -74.3992 39 -74.3990 40 -74.3923 41 -74.4004 42 -74.4133 43 -74.4109 44 -74.3991 45 -74.3979 46 -74.4033 47 -74.4010 48 -74.3894 49 -73.9871 50 -73.8592 51 -74.1506 52 -73.8713 53 -73.8803 54 -73.8988 55 -73.8757 56 -73.9076 57 -73.8643 58 -73.8746 59 -73.8908 60 -73.9015 61 -73.9081 62 -73.8863 63 -73.9159 64 -73.9045 65 -40.8630 66 -40.6516 67 -39.8433 68 -40.5017 69 -77.5444 70 -77.0857 71 -76.0917 72 -76.4234 73 -94.6168 E-fermi : -0.2308 XC(G=0): -5.1694 alpha+bet : -5.3852 Fermi energy: -0.2308182565 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0892 1.00000 2 -21.9954 1.00000 3 -21.3859 1.00000 4 -20.5156 1.00000 5 -10.3718 1.00000 6 -9.8349 1.00000 7 -9.5949 1.00000 8 -9.3126 1.00000 9 -8.4690 1.00000 10 -8.0044 1.00000 11 -7.9998 1.00000 12 -7.9964 1.00000 13 -7.9933 1.00000 14 -7.9893 1.00000 15 -7.9866 1.00000 16 -7.3822 1.00000 17 -7.3089 1.00000 18 -7.2326 1.00000 19 -7.0709 1.00000 20 -7.0637 1.00000 21 -7.0615 1.00000 22 -6.9352 1.00000 23 -6.9236 1.00000 24 -6.9205 1.00000 25 -6.9188 1.00000 26 -6.8995 1.00000 27 -6.8969 1.00000 28 -6.8941 1.00000 29 -6.8916 1.00000 30 -6.8912 1.00000 31 -6.6073 1.00000 32 -6.4621 1.00000 33 -6.4575 1.00000 34 -6.4490 1.00000 35 -6.3474 1.00000 36 -6.3175 1.00000 37 -6.1725 1.00000 38 -6.1621 1.00000 39 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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) -37.63332 E6 (eV) : -19.8881 E8 (eV) : -17.7452 % E8 : 47.15 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65220 1353.65220 1353.65220 Ewald 385466.07359384722.41011************ -242.80105 213.35807 156.25322 Hartree395656.86855395047.46243************ -114.65816 157.16821 176.77965 E(xc) -2990.18655 -2990.76800 -3010.00873 -0.50204 0.19830 -0.18809 Local ************************799213.21820 332.87886 -365.01744 -338.67021 n-local 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0.604E+01 -.216E+01 -.300E-04 -.402E-03 0.248E-02 ----------------------------------------------------------------------------------------------- -.271E+02 0.105E+02 0.205E+02 -.242E-12 0.540E-12 -.432E-11 0.271E+02 -.105E+02 -.202E+02 -.640E-03 -.226E-03 -.277E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.06423 6.39257 29.04181 -0.000379 0.001276 0.010969 9.67944 8.79115 29.04031 0.000102 -0.001298 0.011739 8.29447 6.39284 29.04046 0.001298 0.002405 0.005965 6.90745 8.79328 29.03581 -0.001098 0.001308 0.000697 12.45088 3.99095 29.04802 0.004573 0.000466 0.026239 11.06436 1.59163 29.03998 0.003320 0.003379 0.005705 9.67984 3.99057 29.03799 0.000933 -0.003382 0.002359 2.75023 1.59204 29.04918 0.000782 0.003284 0.020448 15.22164 8.79436 29.03639 0.000670 -0.003471 0.007593 13.83553 6.39250 29.04341 0.000742 -0.002612 0.024335 12.45073 8.79207 29.03812 0.001839 0.001318 0.007981 5.52129 6.39290 29.04016 -0.000176 -0.001840 0.018633 8.29489 1.58971 29.03911 -0.001776 0.003030 0.004315 6.90793 3.99040 29.04048 -0.002505 0.001683 0.019809 5.52152 1.58983 29.04645 -0.001743 0.000669 0.020195 4.13467 3.99058 29.04642 -0.001368 0.001911 0.018601 12.45102 7.18893 2.28670 0.007544 0.000846 -0.064030 11.06779 4.79133 2.28670 0.006437 -0.006449 -0.067478 9.68068 7.19047 2.28997 0.002788 0.001826 -0.063076 13.84211 4.78756 2.30206 -0.011403 0.007094 -0.064924 11.06413 9.59057 2.28731 0.003479 0.002984 -0.064065 4.13654 2.39537 2.30461 -0.002090 -0.014802 -0.068442 8.29708 9.59282 2.28492 -0.001185 0.004608 -0.066215 12.46298 2.39594 2.29910 -0.001492 0.000495 -0.060495 8.29528 4.79093 2.28015 -0.002928 -0.006061 -0.067009 6.90953 7.19252 2.28039 -0.003360 0.000761 -0.061242 5.51907 4.78888 2.29011 0.016268 0.007012 -0.073995 15.22278 7.18658 2.28336 0.001210 0.006512 -0.070007 9.68311 2.38952 2.28580 0.003687 0.012422 -0.060972 13.83806 9.59353 2.28475 -0.005457 -0.004425 -0.066754 6.90232 2.39220 2.28715 0.004014 0.002124 -0.070349 16.61084 9.59605 2.28084 0.012229 -0.002066 -0.069760 5.51138 3.19080 4.55230 0.003382 -0.000137 0.055490 4.13845 5.58566 4.55223 0.004313 0.013847 0.077012 2.76688 3.19619 4.58250 -0.011068 -0.001435 0.075471 12.45097 5.58731 4.54411 -0.004497 0.006220 0.055781 6.91154 0.78962 4.53736 0.004485 0.003215 0.038515 11.06992 7.98837 4.53901 0.003664 0.006005 0.041745 4.13642 0.78383 4.54502 -0.003785 -0.005035 0.051897 13.84215 7.99200 4.53109 -0.000541 0.005421 0.037330 9.68259 5.58329 4.53872 -0.005723 0.001686 0.048882 8.29947 3.18111 4.52523 0.005437 -0.000351 0.012879 6.91386 5.59436 4.52536 0.003818 0.013310 0.032433 11.07305 3.18419 4.53764 -0.004550 0.006123 0.046935 8.29398 7.99146 4.53528 -0.003133 -0.002857 0.049043 1.36726 0.79233 4.53791 -0.002214 0.000767 0.039463 5.52098 7.99763 4.52291 0.001793 0.001366 0.037177 9.68364 0.78912 4.54194 -0.000762 0.003529 0.038137 6.92283 3.98229 6.77393 -0.007873 -0.003957 -0.013682 5.52725 1.56511 6.83525 0.002072 -0.000593 -0.003614 4.12307 3.98621 6.90206 -0.004246 0.004833 -0.004443 8.29842 1.58003 6.84680 -0.002206 -0.001841 0.006044 5.53505 6.40937 6.81045 -0.012384 0.001266 0.006255 15.22574 8.78964 6.83752 -0.002567 0.004330 -0.003827 13.82601 6.40389 6.83040 0.004449 0.001276 0.000249 12.45411 8.78439 6.83883 -0.001051 0.009964 -0.004287 2.74490 1.56612 6.84686 -0.006306 0.000103 -0.000908 12.43207 3.98604 6.84600 -0.011460 0.003279 -0.003610 11.06596 1.58210 6.84347 -0.005630 0.007979 -0.002810 9.68536 3.98325 6.83868 0.008393 0.010073 0.009205 9.68210 8.77964 6.84115 -0.006465 -0.002091 -0.007009 8.30292 6.38794 6.84321 -0.002647 0.005832 0.016993 6.91179 8.78556 6.83439 -0.002008 -0.002075 -0.006487 11.06405 6.38619 6.84295 -0.010641 0.001525 -0.008574 7.51804 3.44585 9.38430 -0.225094 0.275227 -0.040885 7.44668 5.00013 9.16667 -0.210092 -0.327908 0.131337 5.25467 4.26355 9.34798 -0.344737 -0.083280 -0.130677 3.97469 5.18793 9.28517 -0.016201 -0.211194 -0.030837 6.94468 4.23303 9.56402 0.376527 0.021508 -0.342375 4.26094 4.25236 9.17813 0.234269 0.156254 0.052183 8.64646 4.39270 11.76789 -1.258138 -0.139608 0.452298 6.53762 5.63037 12.23628 -0.424807 0.539443 0.078658 7.18867 4.36681 12.01726 1.903269 -0.343022 -0.034160 ----------------------------------------------------------------------------------- total drift: 0.000292 0.000215 -0.003221 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4895259267 eV energy without entropy= -455.4905117113 energy(sigma->0) = -455.48985452 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.201 7.790 6 0.375 0.213 7.204 7.792 7 0.375 0.213 7.203 7.791 8 0.375 0.214 7.202 7.791 9 0.374 0.213 7.204 7.792 10 0.375 0.213 7.202 7.790 11 0.375 0.213 7.203 7.791 12 0.375 0.213 7.203 7.790 13 0.375 0.213 7.204 7.792 14 0.375 0.213 7.203 7.791 15 0.375 0.214 7.202 7.791 16 0.376 0.213 7.202 7.791 17 0.366 0.273 7.197 7.836 18 0.366 0.273 7.198 7.837 19 0.366 0.274 7.197 7.836 20 0.365 0.273 7.197 7.836 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.837 23 0.366 0.273 7.198 7.837 24 0.365 0.272 7.201 7.838 25 0.366 0.274 7.197 7.837 26 0.366 0.274 7.197 7.837 27 0.365 0.274 7.198 7.837 28 0.365 0.273 7.200 7.838 29 0.366 0.274 7.195 7.835 30 0.365 0.273 7.196 7.834 31 0.365 0.273 7.201 7.838 32 0.365 0.273 7.196 7.835 33 0.366 0.276 7.197 7.839 34 0.365 0.273 7.199 7.837 35 0.366 0.275 7.192 7.834 36 0.366 0.273 7.198 7.837 37 0.365 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.365 0.274 7.199 7.838 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.198 7.836 42 0.367 0.275 7.197 7.839 43 0.367 0.275 7.198 7.840 44 0.366 0.274 7.199 7.838 45 0.366 0.273 7.199 7.837 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.199 7.840 48 0.366 0.274 7.199 7.839 49 0.375 0.225 7.214 7.814 50 0.374 0.213 7.211 7.798 51 0.353 0.233 7.174 7.760 52 0.376 0.215 7.205 7.797 53 0.376 0.216 7.214 7.806 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 7.793 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.207 7.795 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.203 7.797 61 0.376 0.216 7.200 7.792 62 0.378 0.218 7.205 7.801 63 0.376 0.217 7.199 7.793 64 0.376 0.216 7.200 7.792 65 1.143 0.608 0.341 2.092 66 1.129 0.608 0.334 2.071 67 1.128 0.682 0.330 2.140 68 1.161 0.616 0.344 2.122 69 0.147 0.640 0.000 0.788 70 0.148 0.637 0.000 0.785 71 0.155 0.620 0.000 0.776 72 0.155 0.625 0.000 0.780 73 0.523 0.693 0.108 1.324 -------------------------------------------------- tot 29.38 21.37 462.29 513.03 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): 6429.563 User time (sec): 5087.688 System time (sec): 1341.875 Elapsed time (sec): 6431.905 Maximum memory used (kb): 215996. Average memory used (kb): N/A Minor page faults: 227739 Major page faults: 8 Voluntary context switches: 3510