vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.24 05:33:41 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.665 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79 18 2.79 2 0.415 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79 19 2.80 3 0.415 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79 19 2.79 4 0.165 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.79 26 2.79 23 2.80 5 0.915 0.415 0.000- 16 2.77 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 18 2.78 24 2.79 20 2.80 6 0.915 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.78 29 2.79 24 2.81 7 0.665 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.79 18 2.80 8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.78 24 2.79 22 2.80 9 0.914 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.79 28 2.79 32 2.79 10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.79 20 2.80 11 0.665 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.79 21 2.79 17 2.79 12 0.165 0.665 1.000- 10 2.77 9 2.77 4 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.79 13 0.665 0.165 1.000- 9 2.77 6 2.77 11 2.77 14 2.77 7 2.77 15 2.77 30 2.79 29 2.79 31 2.79 14 0.415 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.79 27 2.79 15 0.415 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79 22 2.80 16 0.165 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.79 22 2.80 17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 36 2.77 10 2.79 1 2.79 11 2.79 18 0.748 0.499 0.079- 41 2.77 17 2.77 36 2.77 29 2.77 44 2.77 19 2.77 24 2.77 25 2.77 20 2.77 5 2.78 1 2.79 7 2.80 19 0.498 0.749 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.79 3 2.79 2 2.80 20 0.998 0.498 0.079- 24 2.76 36 2.76 22 2.77 34 2.77 27 2.77 28 2.77 18 2.77 17 2.77 16 2.79 35 2.79 5 2.80 10 2.80 21 0.498 0.998 0.079- 23 2.77 37 2.77 38 2.77 19 2.77 30 2.77 31 2.77 17 2.77 39 2.77 22 2.77 15 2.79 2 2.79 11 2.79 22 0.248 0.249 0.079- 33 2.76 24 2.76 39 2.77 31 2.77 20 2.77 27 2.77 23 2.77 21 2.77 35 2.79 16 2.80 8 2.80 15 2.80 23 0.248 0.999 0.079- 45 2.77 21 2.77 46 2.77 24 2.77 39 2.77 32 2.77 26 2.77 19 2.77 22 2.77 8 2.78 2 2.79 4 2.80 24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.79 5 2.79 35 2.80 6 2.81 25 0.498 0.498 0.078- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 41 2.77 26 2.77 7 2.79 14 2.79 3 2.79 26 0.248 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 25 2.77 27 2.77 3 2.79 12 2.79 4 2.79 27 0.248 0.498 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78 33 2.78 16 2.79 14 2.79 12 2.79 28 0.998 0.748 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78 34 2.78 10 2.78 12 2.79 9 2.79 29 0.748 0.249 0.079- 42 2.75 32 2.77 44 2.77 18 2.77 48 2.77 25 2.77 30 2.77 31 2.78 24 2.78 6 2.79 7 2.79 13 2.79 30 0.748 0.999 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 32 2.77 17 2.77 28 2.77 13 2.79 11 2.79 9 2.79 31 0.498 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 25 2.77 21 2.77 30 2.77 29 2.78 33 2.78 15 2.79 14 2.79 13 2.79 32 0.998 0.999 0.078- 47 2.76 29 2.77 23 2.77 48 2.77 26 2.77 30 2.77 46 2.78 24 2.78 28 2.78 6 2.78 4 2.79 9 2.79 33 0.331 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.77 37 2.78 27 2.78 43 2.78 31 2.78 42 2.79 50 2.80 51 2.85 34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 40 2.78 53 2.78 27 2.78 43 2.78 47 2.78 28 2.78 55 2.80 51 2.84 35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.79 58 2.79 57 2.79 20 2.79 51 2.80 24 2.80 36 0.832 0.582 0.157- 20 2.76 41 2.77 44 2.77 18 2.77 38 2.77 35 2.77 17 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.81 37 0.582 0.082 0.156- 42 2.77 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 48 2.77 39 2.77 33 2.78 50 2.80 52 2.81 56 2.81 38 0.582 0.832 0.156- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.332 0.081 0.157- 45 2.76 22 2.77 46 2.77 38 2.77 23 2.77 21 2.77 35 2.77 37 2.77 33 2.77 50 2.79 61 2.80 57 2.81 40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 54 2.81 56 2.81 41 0.582 0.581 0.156- 18 2.77 36 2.77 43 2.77 19 2.77 42 2.77 25 2.77 44 2.77 38 2.78 45 2.78 62 2.80 60 2.80 64 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 41 2.77 44 2.78 43 2.78 33 2.79 60 2.81 52 2.82 43 0.332 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.833 0.331 0.156- 24 2.75 46 2.76 48 2.77 29 2.77 36 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.80 58 2.80 59 2.81 45 0.331 0.832 0.156- 19 2.76 39 2.76 23 2.77 43 2.77 26 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 62 2.80 61 2.81 46 0.082 0.082 0.156- 24 2.76 44 2.76 39 2.77 47 2.77 23 2.77 45 2.77 48 2.77 32 2.78 35 2.78 57 2.80 63 2.80 59 2.81 47 0.081 0.833 0.156- 32 2.76 28 2.76 48 2.76 26 2.76 40 2.77 46 2.77 45 2.77 43 2.78 53 2.78 34 2.78 54 2.81 63 2.81 48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 40 2.77 29 2.77 46 2.77 32 2.77 30 2.77 37 2.77 54 2.80 59 2.80 52 2.80 49 0.416 0.415 0.233- 66 2.66 65 2.68 33 2.74 42 2.76 43 2.77 60 2.77 52 2.78 62 2.78 50 2.79 53 2.80 51 2.80 50 0.416 0.163 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80 51 2.81 51 0.163 0.415 0.238- 68 2.69 67 2.71 58 2.77 55 2.78 57 2.79 35 2.80 49 2.80 50 2.81 53 2.81 34 2.84 33 2.85 52 0.666 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.77 49 2.78 60 2.78 48 2.80 37 2.81 42 2.82 53 0.165 0.668 0.234- 63 2.74 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80 51 2.81 54 0.915 0.915 0.236- 53 2.76 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.913 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 53 2.80 34 2.80 56 0.665 0.915 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80 39 2.81 58 0.913 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.80 44 2.80 36 2.81 59 0.915 0.165 0.236- 58 2.76 54 2.76 57 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.666 0.415 0.235- 58 2.74 59 2.77 64 2.77 49 2.77 52 2.78 62 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80 45 2.81 62 0.416 0.666 0.236- 61 2.76 64 2.76 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80 45 2.80 43 2.82 63 0.165 0.915 0.235- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.80 47 2.81 64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81 38 2.81 65 0.506 0.363 0.321- 69 0.98 66 1.55 49 2.68 66 0.417 0.523 0.315- 69 0.98 65 1.55 67 2.36 49 2.66 67 0.251 0.449 0.321- 70 0.99 68 1.57 66 2.36 51 2.71 68 0.090 0.551 0.319- 70 0.98 67 1.57 51 2.69 69 0.414 0.442 0.327- 65 0.98 66 0.98 70 0.161 0.452 0.317- 68 0.98 67 0.99 71 0.557 0.451 0.404- 72 0.300 0.582 0.418- 73 0.429 0.452 0.412- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552 length of vectors 11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.664516180 0.665425840 0.999931390 0.414695670 0.915252560 0.999842620 0.414683690 0.665473100 0.999893470 0.164559910 0.915493210 0.999724070 0.914687360 0.415310920 0.000188050 0.914602990 0.165475800 0.999915240 0.664758670 0.415270200 0.999825910 0.164642730 0.165507290 0.000252530 0.914426980 0.915510190 0.999722050 0.914494070 0.665346900 0.999985840 0.664617330 0.915311730 0.999812440 0.164508120 0.665443320 0.999851970 0.664783350 0.165196700 0.999876490 0.414683670 0.415210950 0.999841190 0.414611940 0.165231100 0.000133380 0.164553920 0.415226130 0.000188780 0.748134280 0.748412220 0.078631030 0.748262580 0.498571670 0.078671480 0.498220980 0.748501360 0.078715350 0.998461290 0.498393370 0.079090140 0.498084710 0.998461030 0.078669120 0.248095680 0.248943770 0.079290740 0.248268630 0.998734760 0.078586720 0.998763730 0.249069340 0.079091050 0.498241680 0.498432080 0.078394200 0.248078820 0.748739260 0.078377930 0.248093740 0.498486030 0.078637100 0.998107530 0.748386090 0.078435730 0.748330020 0.248622850 0.078623250 0.747968010 0.998738830 0.078588460 0.497677540 0.248691130 0.078642040 0.998023430 0.999102420 0.078421660 0.330511680 0.332110290 0.156957700 0.081781940 0.581538880 0.156822300 0.082598140 0.332524280 0.158041710 0.831517690 0.581527130 0.156595230 0.581621380 0.081878560 0.156396550 0.581903780 0.831587210 0.156426230 0.331699020 0.081271390 0.156673190 0.831709020 0.832124270 0.156094980 0.582087550 0.581097860 0.156400070 0.582403470 0.330909190 0.155877930 0.331770070 0.582425810 0.155790150 0.832590150 0.331199140 0.156377500 0.331326280 0.832090770 0.156221930 0.081608350 0.082290870 0.156434120 0.080878960 0.832879040 0.155729510 0.831815190 0.081922190 0.156481450 0.415703200 0.414630730 0.233397380 0.416208320 0.162711190 0.235579770 0.162709810 0.415493430 0.237875960 0.665708080 0.164059740 0.235850760 0.164556380 0.667773720 0.234358550 0.914932580 0.915269070 0.235564690 0.912730160 0.666934590 0.235250550 0.665160320 0.914678290 0.235651060 0.165382380 0.163003500 0.236088240 0.913093210 0.414932440 0.236028520 0.915220220 0.164505010 0.235833160 0.665991490 0.414514570 0.235470370 0.415452400 0.914253580 0.235758580 0.415759510 0.665560730 0.235508590 0.165291820 0.914934360 0.235464560 0.664815080 0.664861420 0.235812380 0.506306350 0.362701450 0.320684340 0.416911890 0.522605570 0.315021590 0.251378480 0.449301750 0.321413310 0.090066590 0.550596290 0.319028650 0.413544920 0.441624540 0.326824270 0.161219230 0.452477810 0.317110370 0.556961210 0.451493490 0.404334670 0.300004660 0.581699810 0.418317170 0.428593990 0.452353280 0.412381860 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552 length of vectors 11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66451618 0.66542584 0.99993139 0.41469567 0.91525256 0.99984262 0.41468369 0.66547310 0.99989347 0.16455991 0.91549321 0.99972407 0.91468736 0.41531092 0.00018805 0.91460299 0.16547580 0.99991524 0.66475867 0.41527020 0.99982591 0.16464273 0.16550729 0.00025253 0.91442698 0.91551019 0.99972205 0.91449407 0.66534690 0.99998584 0.66461733 0.91531173 0.99981244 0.16450812 0.66544332 0.99985197 0.66478335 0.16519670 0.99987649 0.41468367 0.41521095 0.99984119 0.41461194 0.16523110 0.00013338 0.16455392 0.41522613 0.00018878 0.74813428 0.74841222 0.07863103 0.74826258 0.49857167 0.07867148 0.49822098 0.74850136 0.07871535 0.99846129 0.49839337 0.07909014 0.49808471 0.99846103 0.07866912 0.24809568 0.24894377 0.07929074 0.24826863 0.99873476 0.07858672 0.99876373 0.24906934 0.07909105 0.49824168 0.49843208 0.07839420 0.24807882 0.74873926 0.07837793 0.24809374 0.49848603 0.07863710 0.99810753 0.74838609 0.07843573 0.74833002 0.24862285 0.07862325 0.74796801 0.99873883 0.07858846 0.49767754 0.24869113 0.07864204 0.99802343 0.99910242 0.07842166 0.33051168 0.33211029 0.15695770 0.08178194 0.58153888 0.15682230 0.08259814 0.33252428 0.15804171 0.83151769 0.58152713 0.15659523 0.58162138 0.08187856 0.15639655 0.58190378 0.83158721 0.15642623 0.33169902 0.08127139 0.15667319 0.83170902 0.83212427 0.15609498 0.58208755 0.58109786 0.15640007 0.58240347 0.33090919 0.15587793 0.33177007 0.58242581 0.15579015 0.83259015 0.33119914 0.15637750 0.33132628 0.83209077 0.15622193 0.08160835 0.08229087 0.15643412 0.08087896 0.83287904 0.15572951 0.83181519 0.08192219 0.15648145 0.41570320 0.41463073 0.23339738 0.41620832 0.16271119 0.23557977 0.16270981 0.41549343 0.23787596 0.66570808 0.16405974 0.23585076 0.16455638 0.66777372 0.23435855 0.91493258 0.91526907 0.23556469 0.91273016 0.66693459 0.23525055 0.66516032 0.91467829 0.23565106 0.16538238 0.16300350 0.23608824 0.91309321 0.41493244 0.23602852 0.91522022 0.16450501 0.23583316 0.66599149 0.41451457 0.23547037 0.41545240 0.91425358 0.23575858 0.41575951 0.66556073 0.23550859 0.16529182 0.91493436 0.23546456 0.66481508 0.66486142 0.23581238 0.50630635 0.36270145 0.32068434 0.41691189 0.52260557 0.31502159 0.25137848 0.44930175 0.32141331 0.09006659 0.55059629 0.31902865 0.41354492 0.44162454 0.32682427 0.16121923 0.45247781 0.31711037 0.55696121 0.45149349 0.40433467 0.30000466 0.58169981 0.41831717 0.42859399 0.45235328 0.41238186 position of ions in cartesian coordinates (Angst): 11.05617902 6.38911075 29.05041719 9.67134594 8.78783122 29.04783821 8.28657323 6.38956452 29.04931553 6.89944988 8.79014183 29.04439405 12.44330231 3.98762312 0.00546331 11.05741846 1.58882200 29.04994800 9.67214225 3.98723214 29.04735275 2.74285880 1.58912435 0.00733661 15.21324504 8.79030486 29.04433536 13.82722122 6.38835280 29.05199910 12.44253034 8.78839934 29.04696141 5.51273668 6.38927859 29.04810985 8.28614598 1.58614221 29.04882222 6.89925734 3.98666325 29.04779667 5.51271133 1.58647250 0.00387501 4.12617802 3.98680900 0.00548451 12.44327534 7.18590754 2.28442096 11.05971924 4.78705428 2.28559613 9.67300578 7.18676342 2.28687066 13.83265886 4.78534233 2.29775921 11.05713385 9.58676041 2.28552757 4.13061923 2.39024279 2.30358713 8.28896542 9.58938864 2.28313365 12.45389674 2.39144846 2.29778565 8.28698878 4.78571400 2.27754048 6.90102351 7.18904763 2.27706779 5.51392271 4.78623201 2.28459731 15.21455886 7.18565665 2.27874702 9.67488821 2.38716147 2.28419493 13.82910492 9.58942772 2.28318420 6.89630779 2.38781706 2.28474083 16.60345984 9.59291874 2.27833826 5.50538659 3.18876920 4.55999953 4.13043976 5.58366701 4.55606583 2.75908895 3.19274414 4.59149263 12.44261973 5.58355419 4.54946890 6.90226763 0.78616001 4.54369677 11.06137083 7.98451527 4.54455904 4.12803766 0.78033025 4.55173383 13.83391365 7.98967188 4.53493543 9.67483313 5.57943254 4.54379903 8.29142737 3.17723680 4.52862961 6.90694975 5.59218290 4.52607939 11.06682934 3.18002076 4.54314332 8.28603467 7.98935022 4.53862364 1.36095890 0.79011882 4.54478827 5.51372007 7.99691883 4.52431765 9.67638318 0.78657893 4.54616332 6.90734435 3.98109225 6.78075649 5.51644124 1.56227749 6.84416018 4.10721432 3.98937550 6.91087003 8.29009569 1.57522565 6.85203309 5.52619018 6.41165401 6.80868079 15.21751394 8.78798974 6.84372207 13.81646621 6.40359707 6.83459554 12.44503898 8.78231734 6.84623133 2.73717959 1.56508412 6.85893246 12.42353004 3.98398913 6.85719745 11.05888010 1.57950092 6.85152177 9.68162160 3.97997694 6.84098185 9.67419794 8.77823948 6.84935504 8.29898651 6.39040590 6.84209223 6.90446653 8.78477601 6.84081305 11.05636406 6.38369145 6.85091806 7.62398503 3.48249135 9.31665308 7.51929808 5.01781666 9.15213654 5.27768971 4.31398733 9.33783142 4.05076215 5.28657059 9.26855129 7.03305454 4.24027431 9.49503285 4.29570947 4.34448238 9.21282064 8.67780460 4.33503140 11.74689680 6.55074529 5.58521218 12.15312213 7.25937630 4.34328671 11.98068707 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4707 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9008 total energy-change (2. order) : 0.4217889E+04 (-0.2538449E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem Tr[quadrupol] -14403.783715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010837 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64137263 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400629.09992205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65173024 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00099618 eigenvalues EBANDS = 2458.92192669 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.88871063 eV energy without entropy = 4217.88970682 energy(sigma->0) = 4217.88904269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4323311E+04 (-0.3929266E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem Tr[quadrupol] -14403.783715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010837 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64137263 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400629.09992205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65173024 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00190829 eigenvalues EBANDS = -1864.38785197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.42198014 eV energy without entropy = -105.42007185 energy(sigma->0) = -105.42134404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3217959E+03 (-0.3009111E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem Tr[quadrupol] -14403.783715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010837 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64137263 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400629.09992205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65173024 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01378172 eigenvalues EBANDS = -2186.19939243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.21783059 eV energy without entropy = -427.23161231 energy(sigma->0) = -427.22242449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.8458956E+01 (-0.8359666E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem Tr[quadrupol] -14403.783715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010837 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64137263 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400629.09992205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65173024 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01385043 eigenvalues EBANDS = -2194.65841674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.67678618 eV energy without entropy = -435.69063661 energy(sigma->0) = -435.68140299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.2829729E+00 (-0.2822176E+00) number of electron 674.0000008 magnetization 69.8762843 augmentation part 188.3655678 magnetization 53.6292972 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000146 electrons x Angstroem Tr[quadrupol] -14403.783715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010837 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10018E+02 rms(broyden)= 0.10018E+02 rms(prec ) = 0.10093E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64137263 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400629.09992205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.65173024 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01387610 eigenvalues EBANDS = -2194.94141531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.95975908 eV energy without entropy = -435.97363519 energy(sigma->0) = -435.96438445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9710 total energy-change (2. order) : 0.4640453E+02 (-0.1093719E+02) number of electron 674.0000009 magnetization 67.0878339 augmentation part 199.4898440 magnetization 51.0202737 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.868575 electrons x Angstroem Tr[quadrupol] -14391.074042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022071 eV added-field ion interaction 43.913512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72589E+01 rms(broyden)= 0.72582E+01 rms(prec ) = 0.77907E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9068 0.9068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.54365048 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -399771.50759371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.30921405 PAW double counting = 52131.91700633 -50423.87845950 entropy T*S EENTRO = 0.01257978 eigenvalues EBANDS = -2964.87430558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.55523253 eV energy without entropy = -389.56781231 energy(sigma->0) = -389.55942579 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11391 total energy-change (2. order) :-0.4290468E+03 (-0.4564420E+02) number of electron 674.0000008 magnetization 65.5373064 augmentation part 181.0055720 magnetization 46.4892968 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.680642 electrons x Angstroem Tr[quadrupol] -14391.121072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.305689 eV added-field ion interaction -477.288181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15110E+02 rms(broyden)= 0.15109E+02 rms(prec ) = 0.20367E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6060 1.0661 0.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 875.05834031 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400635.45290339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.64594710 PAW double counting = 56071.62228414 -54396.47890791 entropy T*S EENTRO = 0.00284243 eigenvalues EBANDS = -1967.92232862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -818.60205033 eV energy without entropy = -818.60489276 energy(sigma->0) = -818.60299780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10023 total energy-change (2. order) : 0.3211900E+03 (-0.1171502E+02) number of electron 674.0000008 magnetization 62.7136151 augmentation part 195.7984381 magnetization 50.5525067 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.438647 electrons x Angstroem Tr[quadrupol] -14406.062733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.173981 eV added-field ion interaction 130.569313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91550E+01 rms(broyden)= 0.91547E+01 rms(prec ) = 0.10313E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6280 1.3987 0.3273 0.1579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1484.04754218 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400337.86158458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.40766139 PAW double counting = 58031.37630722 -56380.83127790 entropy T*S EENTRO = -0.01120774 eigenvalues EBANDS = -2528.46217675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.41206057 eV energy without entropy = -497.40085283 energy(sigma->0) = -497.40832466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10161 total energy-change (2. order) : 0.8096754E+02 (-0.6717390E+01) number of electron 674.0000009 magnetization 60.1354411 augmentation part 200.3343609 magnetization 49.5116094 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.228698 electrons x Angstroem Tr[quadrupol] -14380.947169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001530 eV added-field ion interaction -12.927228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57167E+01 rms(broyden)= 0.57164E+01 rms(prec ) = 0.76163E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7100 1.6921 0.6530 0.3748 0.1202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.72345196 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -399709.84284178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.78103304 PAW double counting = 60790.66872661 -59169.80717607 entropy T*S EENTRO = -0.02263300 eigenvalues EBANDS = -2906.86775724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44452086 eV energy without entropy = -416.42188786 energy(sigma->0) = -416.43697653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10317 total energy-change (2. order) : 0.2431962E+02 (-0.4159413E+01) number of electron 674.0000009 magnetization 58.4458879 augmentation part 199.9153568 magnetization 43.6373629 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -2.457002 electrons x Angstroem Tr[quadrupol] -14409.836891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.176610 eV added-field ion interaction -109.559775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43374E+01 rms(broyden)= 0.43371E+01 rms(prec ) = 0.62192E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6877 1.8206 0.5684 0.5684 0.3575 0.1237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1243.91582527 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400388.15568860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.33367795 PAW double counting = 61300.11359582 -59672.14734310 entropy T*S EENTRO = -0.02797645 eigenvalues EBANDS = -2117.07966590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.12489940 eV energy without entropy = -392.09692295 energy(sigma->0) = -392.11557392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) : 0.6849542E+01 (-0.2323097E+01) number of electron 674.0000008 magnetization 56.7684113 augmentation part 199.4376002 magnetization 40.3445178 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.952693 electrons x Angstroem Tr[quadrupol] -14424.257360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026553 eV added-field ion interaction -33.953935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43480E+01 rms(broyden)= 0.43477E+01 rms(prec ) = 0.54351E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6658 2.0966 0.6883 0.4306 0.4306 0.1249 0.2238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.67172170 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400627.75963043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.53923932 PAW double counting = 61780.94183377 -60154.55217602 entropy T*S EENTRO = -0.01528717 eigenvalues EBANDS = -1946.02373380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.27535703 eV energy without entropy = -385.26006986 energy(sigma->0) = -385.27026131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9999 total energy-change (2. order) : 0.9773712E+01 (-0.7704956E+00) number of electron 674.0000009 magnetization 55.7148698 augmentation part 200.5014210 magnetization 39.4443977 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.130996 electrons x Angstroem Tr[quadrupol] -14415.528614 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000502 eV added-field ion interaction -6.232051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28584E+01 rms(broyden)= 0.28575E+01 rms(prec ) = 0.36215E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6396 2.0625 0.5636 0.5636 0.4530 0.4530 0.1244 0.2574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.41965719 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400422.81461581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61533991 PAW double counting = 62512.73286386 -60895.24163014 entropy T*S EENTRO = 0.01048230 eigenvalues EBANDS = -2158.14641793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.50164501 eV energy without entropy = -375.51212731 energy(sigma->0) = -375.50513911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) : 0.5011729E+00 (-0.3384537E+00) number of electron 674.0000009 magnetization 55.0511355 augmentation part 200.8709950 magnetization 39.0600485 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.230379 electrons x Angstroem Tr[quadrupol] -14409.307409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001553 eV added-field ion interaction 12.334884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22825E+01 rms(broyden)= 0.22824E+01 rms(prec ) = 0.29050E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6060 2.0749 0.5488 0.5488 0.5449 0.1245 0.3844 0.3844 0.2370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.98554125 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400281.67782773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.12419869 PAW double counting = 62396.85293522 -60778.90885676 entropy T*S EENTRO = -0.00308001 eigenvalues EBANDS = -2316.29605843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.00047214 eV energy without entropy = -374.99739213 energy(sigma->0) = -374.99944547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10146 total energy-change (2. order) : 0.9067645E+00 (-0.1359898E+00) number of electron 674.0000009 magnetization 53.5345680 augmentation part 200.9350289 magnetization 37.7956577 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.314860 electrons x Angstroem Tr[quadrupol] -14405.776592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002900 eV added-field ion interaction 13.100443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14830E+01 rms(broyden)= 0.14829E+01 rms(prec ) = 0.17341E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6333 2.1154 0.7867 0.7867 0.5494 0.4443 0.4443 0.1245 0.2551 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.74975243 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400206.93674474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.46230979 PAW double counting = 62403.00033958 -60785.18395831 entropy T*S EENTRO = -0.01590889 eigenvalues EBANDS = -2389.09217308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.09370761 eV energy without entropy = -374.07779872 energy(sigma->0) = -374.08840464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10434 total energy-change (2. order) :-0.4057870E+01 (-0.1315784E+00) number of electron 674.0000009 magnetization 51.4823336 augmentation part 201.1164181 magnetization 35.7317046 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.507159 electrons x Angstroem Tr[quadrupol] -14398.978327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007525 eV added-field ion interaction 19.588319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12666E+01 rms(broyden)= 0.12665E+01 rms(prec ) = 0.14093E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6398 2.0824 0.9612 0.9612 0.5454 0.5454 0.3655 0.3655 0.1245 0.2389 0.2082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.23300377 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400078.39043594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.84252226 PAW double counting = 62485.59779248 -60868.63396320 entropy T*S EENTRO = -0.00973714 eigenvalues EBANDS = -2523.71343572 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.15157788 eV energy without entropy = -378.14184074 energy(sigma->0) = -378.14833217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10550 total energy-change (2. order) :-0.5382364E+01 (-0.1341355E+00) number of electron 674.0000009 magnetization 48.4537091 augmentation part 201.0050914 magnetization 33.2294214 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.728859 electrons x Angstroem Tr[quadrupol] -14397.074160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015541 eV added-field ion interaction 45.548301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12653E+01 rms(broyden)= 0.12653E+01 rms(prec ) = 0.14869E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6669 1.8454 1.2302 1.2302 0.6660 0.6660 0.4003 0.4003 0.1245 0.3226 0.2610 0.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.18496922 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400041.73969334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.58982214 PAW double counting = 62460.94619225 -60842.40438929 entropy T*S EENTRO = -0.01191703 eigenvalues EBANDS = -2590.02160120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53394164 eV energy without entropy = -383.52202461 energy(sigma->0) = -383.52996930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11365 total energy-change (2. order) :-0.5921626E+01 (-0.2331565E+00) number of electron 674.0000009 magnetization 46.4717681 augmentation part 200.5603367 magnetization 31.8750722 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.877026 electrons x Angstroem Tr[quadrupol] -14397.499205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022502 eV added-field ion interaction 62.657739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93452E+00 rms(broyden)= 0.93449E+00 rms(prec ) = 0.99093E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6745 1.8381 1.8381 0.9302 0.6733 0.6733 0.6026 0.3704 0.3704 0.1245 0.2598 0.2268 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.28744670 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400058.17393123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.88133397 PAW double counting = 62361.83058625 -60740.07429704 entropy T*S EENTRO = -0.00587619 eigenvalues EBANDS = -2596.12350588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.45556782 eV energy without entropy = -389.44969163 energy(sigma->0) = -389.45360909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10357 total energy-change (2. order) :-0.2658874E+01 (-0.6410917E-01) number of electron 674.0000009 magnetization 44.6053954 augmentation part 200.4744131 magnetization 30.3899224 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.989776 electrons x Angstroem Tr[quadrupol] -14397.186014 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028660 eV added-field ion interaction 76.619285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63723E+00 rms(broyden)= 0.63722E+00 rms(prec ) = 0.65209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6751 1.9233 1.9233 0.6579 0.6579 0.8381 0.7646 0.4060 0.4060 0.3948 0.1245 0.2495 0.2435 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1430.24283461 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400048.27644452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.94661286 PAW double counting = 62356.67144766 -60734.37396476 entropy T*S EENTRO = -0.01160789 eigenvalues EBANDS = -2621.23599588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.11444230 eV energy without entropy = -392.10283442 energy(sigma->0) = -392.11057301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10548 total energy-change (2. order) :-0.2488498E+01 (-0.4152741E-01) number of electron 674.0000009 magnetization 41.6586335 augmentation part 200.5014020 magnetization 28.0436067 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 1.070137 electrons x Angstroem Tr[quadrupol] -14395.646604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033503 eV added-field ion interaction 76.454255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64247E+00 rms(broyden)= 0.64246E+00 rms(prec ) = 0.69370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7113 2.1213 2.1213 0.8722 0.8722 0.6939 0.6939 0.6767 0.3970 0.3970 0.1245 0.3121 0.2546 0.2343 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1430.07296226 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400022.22983472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.08057624 PAW double counting = 62373.28092670 -60751.42304952 entropy T*S EENTRO = -0.01449449 eigenvalues EBANDS = -2647.29270258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.60294049 eV energy without entropy = -394.58844600 energy(sigma->0) = -394.59810900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11545 total energy-change (2. order) :-0.3168305E+01 (-0.8682234E-01) number of electron 674.0000009 magnetization 38.5112135 augmentation part 200.5188764 magnetization 25.9309744 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.110863 electrons x Angstroem Tr[quadrupol] -14394.568667 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.036101 eV added-field ion interaction 76.049512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71864E+00 rms(broyden)= 0.71863E+00 rms(prec ) = 0.81910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7321 2.3178 2.3178 1.0590 1.0590 0.6698 0.6698 0.6568 0.3871 0.3871 0.3762 0.1245 0.2924 0.2500 0.2272 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1429.66562026 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400003.77402156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.92280330 PAW double counting = 62343.27803274 -60721.52337318 entropy T*S EENTRO = -0.01479633 eigenvalues EBANDS = -2666.24818649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.77124565 eV energy without entropy = -397.75644932 energy(sigma->0) = -397.76631354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11870 total energy-change (2. order) :-0.2771782E+01 (-0.9088556E-01) number of electron 674.0000009 magnetization 34.4455401 augmentation part 200.4442143 magnetization 23.0224165 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 1.102218 electrons x Angstroem Tr[quadrupol] -14394.302261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035542 eV added-field ion interaction 65.591819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68148E+00 rms(broyden)= 0.68147E+00 rms(prec ) = 0.77517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7741 2.6742 2.5664 1.2435 1.2435 0.6542 0.6542 0.6162 0.6162 0.3892 0.3892 0.1245 0.3349 0.2495 0.2364 0.1871 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.20848683 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400007.50381009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.03194770 PAW double counting = 62284.99613262 -60662.94850819 entropy T*S EENTRO = -0.01540107 eigenvalues EBANDS = -2653.23455107 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.54302767 eV energy without entropy = -400.52762660 energy(sigma->0) = -400.53789398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12313 total energy-change (2. order) :-0.3470524E+01 (-0.1250446E+00) number of electron 674.0000009 magnetization 28.6864035 augmentation part 200.2995245 magnetization 18.7421330 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.989849 electrons x Angstroem Tr[quadrupol] -14395.219248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028664 eV added-field ion interaction 55.951571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57920E+00 rms(broyden)= 0.57919E+00 rms(prec ) = 0.65478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8502 4.1353 2.3948 1.3659 1.3659 0.6621 0.6621 0.6785 0.6785 0.3915 0.3915 0.4320 0.1245 0.2974 0.2541 0.2337 0.1872 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.57511612 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400030.96995212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.49477930 PAW double counting = 62184.71607338 -60562.01607337 entropy T*S EENTRO = -0.01711310 eigenvalues EBANDS = -2621.71905788 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.01355206 eV energy without entropy = -403.99643896 energy(sigma->0) = -404.00784770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12979 total energy-change (2. order) :-0.4368958E+01 (-0.1867598E+00) number of electron 674.0000009 magnetization 25.6804923 augmentation part 200.0879921 magnetization 18.0901582 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.731839 electrons x Angstroem Tr[quadrupol] -14396.959240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015669 eV added-field ion interaction 37.000393 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63089E+00 rms(broyden)= 0.63087E+00 rms(prec ) = 0.74652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8550 4.6274 2.4604 1.4050 1.4050 0.6681 0.6681 0.6689 0.6689 0.5007 0.3910 0.3910 0.1245 0.2908 0.2719 0.2340 0.2340 0.1870 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.63693402 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400070.91406650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.22903806 PAW double counting = 62051.64477394 -60428.23368079 entropy T*S EENTRO = -0.02523831 eigenvalues EBANDS = -2564.64294622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.38251020 eV energy without entropy = -408.35727189 energy(sigma->0) = -408.37409743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11654 total energy-change (2. order) :-0.1581423E+01 (-0.5035621E-01) number of electron 674.0000009 magnetization 25.1060860 augmentation part 199.9884761 magnetization 18.9466068 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.624407 electrons x Angstroem Tr[quadrupol] -14399.599792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011406 eV added-field ion interaction 53.924808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58225E+00 rms(broyden)= 0.58224E+00 rms(prec ) = 0.67110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8179 4.5865 2.4279 1.3922 1.3922 0.6667 0.6667 0.6796 0.6796 0.5128 0.3909 0.3909 0.1245 0.3018 0.2739 0.2436 0.2354 0.1871 0.1944 0.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1407.56561175 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400101.30088009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.99230948 PAW double counting = 61981.83340725 -60358.12764591 entropy T*S EENTRO = -0.02457375 eigenvalues EBANDS = -2551.82483767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.96393333 eV energy without entropy = -409.93935958 energy(sigma->0) = -409.95574208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10524 total energy-change (2. order) :-0.3585727E+00 (-0.3811510E-02) number of electron 674.0000009 magnetization 25.5802844 augmentation part 199.9756979 magnetization 19.7003514 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.624036 electrons x Angstroem Tr[quadrupol] -14400.580635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011393 eV added-field ion interaction 65.064012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55124E+00 rms(broyden)= 0.55124E+00 rms(prec ) = 0.62311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8181 4.6071 2.4009 1.3792 1.3792 0.7737 0.6680 0.6680 0.6884 0.6884 0.5597 0.3904 0.3904 0.1245 0.3009 0.3009 0.2472 0.2350 0.1870 0.1944 0.1791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1418.70482920 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400107.94061979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.66219022 PAW double counting = 61968.67993686 -60344.94046977 entropy T*S EENTRO = -0.02552755 eigenvalues EBANDS = -2556.38552084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.32250607 eV energy without entropy = -410.29697852 energy(sigma->0) = -410.31399689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10228 total energy-change (2. order) : 0.1328351E+00 (-0.1013980E-02) number of electron 674.0000009 magnetization 27.5685239 augmentation part 199.9817635 magnetization 21.4234680 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.674501 electrons x Angstroem Tr[quadrupol] -14400.646016 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013310 eV added-field ion interaction 76.363085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52822E+00 rms(broyden)= 0.52822E+00 rms(prec ) = 0.58691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8532 4.6202 2.3563 1.9674 1.3533 1.3533 0.6695 0.6695 0.7208 0.7208 0.5956 0.3914 0.3914 0.1245 0.3260 0.3260 0.2585 0.2585 0.2344 0.2027 0.1870 0.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1430.00198504 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400103.54991882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.74980915 PAW double counting = 61978.36741146 -60354.63372364 entropy T*S EENTRO = -0.02694249 eigenvalues EBANDS = -2572.02096728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.18967097 eV energy without entropy = -410.16272848 energy(sigma->0) = -410.18069014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12130 total energy-change (2. order) : 0.7107864E+00 (-0.9215419E-02) number of electron 674.0000009 magnetization 30.6703559 augmentation part 200.0103320 magnetization 23.3657035 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.802322 electrons x Angstroem Tr[quadrupol] -14400.195833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018832 eV added-field ion interaction 95.621918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47286E+00 rms(broyden)= 0.47285E+00 rms(prec ) = 0.51196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9383 4.8402 3.7938 2.2854 1.3304 1.3304 0.8088 0.8088 0.6693 0.6693 0.6104 0.6104 0.3899 0.3899 0.3773 0.1245 0.3050 0.2592 0.2475 0.2351 0.1872 0.1953 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1449.25529537 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400085.55931981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.38578860 PAW double counting = 62012.92998928 -60389.19414234 entropy T*S EENTRO = -0.02508229 eigenvalues EBANDS = -2609.19408902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.47888460 eV energy without entropy = -409.45380231 energy(sigma->0) = -409.47052384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13420 total energy-change (2. order) :-0.1530933E+00 (-0.1216220E-01) number of electron 674.0000009 magnetization 35.3291225 augmentation part 200.0583876 magnetization 26.4289930 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.814626 electrons x Angstroem Tr[quadrupol] -14396.819883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019414 eV added-field ion interaction 65.491336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64615E+00 rms(broyden)= 0.64614E+00 rms(prec ) = 0.77741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0465 6.1986 5.0856 2.3703 1.3631 1.3631 0.9005 0.9005 0.6649 0.6649 0.6222 0.6222 0.4922 0.3893 0.3893 0.1245 0.3166 0.3166 0.2498 0.2466 0.2342 0.1872 0.1950 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1419.12413170 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400056.24124554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.59714907 PAW double counting = 62055.10157315 -60431.63223854 entropy T*S EENTRO = -0.01626751 eigenvalues EBANDS = -2608.48775580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.63197786 eV energy without entropy = -409.61571035 energy(sigma->0) = -409.62655536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13921 total energy-change (2. order) : 0.1223331E+01 (-0.1673063E-01) number of electron 674.0000009 magnetization 30.8977924 augmentation part 200.0651642 magnetization 20.6129514 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.916221 electrons x Angstroem Tr[quadrupol] -14394.359893 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024559 eV added-field ion interaction 57.257021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72752E+00 rms(broyden)= 0.72752E+00 rms(prec ) = 0.82296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9353 5.8326 3.1751 2.3049 1.3899 1.3899 0.6805 0.8817 0.8817 0.6662 0.6662 0.5908 0.5908 0.5665 0.3893 0.3893 0.1245 0.3212 0.3212 0.2512 0.2467 0.2344 0.1872 0.1950 0.1717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.88467248 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400029.41752215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.22276181 PAW double counting = 62083.20045413 -60459.73996751 entropy T*S EENTRO = -0.00599796 eigenvalues EBANDS = -2627.47572316 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.40864674 eV energy without entropy = -408.40264878 energy(sigma->0) = -408.40664742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12918 total energy-change (2. order) :-0.1355033E+01 (-0.1652255E-01) number of electron 674.0000009 magnetization 21.1879406 augmentation part 200.0448984 magnetization 12.0562779 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.785324 electrons x Angstroem Tr[quadrupol] -14397.585642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018043 eV added-field ion interaction 72.508051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65198E+00 rms(broyden)= 0.65198E+00 rms(prec ) = 0.76302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0438 9.0378 2.2846 1.8286 1.8286 1.4932 1.4932 0.9418 0.9418 0.6644 0.6644 0.6945 0.5574 0.5574 0.3887 0.3887 0.1245 0.3393 0.3158 0.2668 0.2481 0.2481 0.2341 0.1872 0.1950 0.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1426.14221839 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400063.70667732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.75022412 PAW double counting = 62039.86127708 -60416.39880684 entropy T*S EENTRO = -0.01135584 eigenvalues EBANDS = -2608.32323505 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.76367986 eV energy without entropy = -409.75232402 energy(sigma->0) = -409.75989458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16335 total energy-change (2. order) :-0.2602772E+01 (-0.1383372E+00) number of electron 674.0000009 magnetization 15.3535740 augmentation part 199.9372645 magnetization 10.3931265 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.146961 electrons x Angstroem Tr[quadrupol] -14402.209407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000632 eV added-field ion interaction 6.553109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72764E+00 rms(broyden)= 0.72762E+00 rms(prec ) = 0.84703E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1277 11.2700 2.0882 2.0882 2.2742 1.5376 1.5376 0.9891 0.9891 0.6640 0.6640 0.5751 0.5751 0.5830 0.3890 0.3890 0.4321 0.1245 0.3555 0.3070 0.2521 0.2472 0.2344 0.1872 0.1947 0.2012 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.20468730 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400162.78921720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.38012085 PAW double counting = 61923.11299715 -60299.67069622 entropy T*S EENTRO = -0.01965935 eigenvalues EBANDS = -2443.50735984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.36645169 eV energy without entropy = -412.34679235 energy(sigma->0) = -412.35989858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15173 total energy-change (2. order) :-0.1034976E+01 (-0.3821794E-01) number of electron 674.0000009 magnetization 6.3455736 augmentation part 199.8622637 magnetization 3.7086775 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.160415 electrons x Angstroem Tr[quadrupol] -14407.046285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000753 eV added-field ion interaction -5.238552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58421E+00 rms(broyden)= 0.58419E+00 rms(prec ) = 0.59828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2090 13.9153 2.1777 2.1777 2.2055 1.5977 1.5977 1.0170 1.0170 0.6645 0.6645 0.6319 0.6319 0.5091 0.5091 0.3893 0.3893 0.1245 0.3549 0.3080 0.2927 0.2524 0.2439 0.2346 0.1951 0.1872 0.1717 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.41290512 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400234.64750119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.30991317 PAW double counting = 61869.66644325 -60246.23582148 entropy T*S EENTRO = -0.00533571 eigenvalues EBANDS = -2359.82470642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.40142765 eV energy without entropy = -413.39609194 energy(sigma->0) = -413.39964908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15269 total energy-change (2. order) :-0.2207888E+01 (-0.4427318E-01) number of electron 674.0000009 magnetization 5.0573105 augmentation part 199.8431392 magnetization 3.9739327 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.553422 electrons x Angstroem Tr[quadrupol] -14413.128920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008960 eV added-field ion interaction -34.584744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41095E+00 rms(broyden)= 0.41093E+00 rms(prec ) = 0.47566E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1881 14.4053 2.1623 2.1623 2.1758 1.6141 1.6141 1.0092 1.0092 0.6646 0.6646 0.6459 0.6459 0.4699 0.4699 0.3904 0.3904 0.1245 0.3453 0.3099 0.2546 0.2546 0.2544 0.2544 0.2340 0.1720 0.1957 0.1871 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.05850600 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400324.36056396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25084438 PAW double counting = 61824.33490584 -60201.19309286 entropy T*S EENTRO = 0.01022576 eigenvalues EBANDS = -2240.63281667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60931590 eV energy without entropy = -415.61954166 energy(sigma->0) = -415.61272449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10900 total energy-change (2. order) :-0.2115844E+00 (-0.1895052E-02) number of electron 674.0000009 magnetization 5.1215477 augmentation part 199.8513948 magnetization 4.3104226 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.582810 electrons x Angstroem Tr[quadrupol] -14413.569903 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009937 eV added-field ion interaction -45.115743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39719E+00 rms(broyden)= 0.39719E+00 rms(prec ) = 0.47703E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1992 14.8654 2.2207 2.2207 2.1276 1.6427 1.6427 0.9903 0.9903 0.6627 0.6627 0.6369 0.6369 0.5639 0.5639 0.5175 0.5175 0.3895 0.3895 0.3499 0.1245 0.3073 0.2849 0.2514 0.2458 0.2344 0.1951 0.1872 0.1718 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.52652943 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400332.64243726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.03282830 PAW double counting = 61827.94513574 -60204.98234119 entropy T*S EENTRO = 0.00751425 eigenvalues EBANDS = -2221.63080514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.82090026 eV energy without entropy = -415.82841451 energy(sigma->0) = -415.82340501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10600 total energy-change (2. order) :-0.6262564E-01 (-0.1256842E-02) number of electron 674.0000009 magnetization 4.8009209 augmentation part 199.8795083 magnetization 4.0175420 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.566125 electrons x Angstroem Tr[quadrupol] -14413.279807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009376 eV added-field ion interaction -47.202302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37565E+00 rms(broyden)= 0.37565E+00 rms(prec ) = 0.45271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2568 16.4611 2.2876 2.2876 1.8581 1.8581 1.8098 1.0386 1.0386 0.9134 0.9134 0.6637 0.6637 0.5969 0.5969 0.5705 0.5705 0.3890 0.3890 0.1245 0.3536 0.3080 0.3080 0.2507 0.2480 0.2340 0.2340 0.1951 0.1872 0.1718 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.44053148 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400324.67274850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.90799519 PAW double counting = 61844.25427870 -60221.51534313 entropy T*S EENTRO = 0.00683422 eigenvalues EBANDS = -2227.22774947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88352591 eV energy without entropy = -415.89036013 energy(sigma->0) = -415.88580398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12328 total energy-change (2. order) :-0.3028163E+00 (-0.4545866E-02) number of electron 674.0000009 magnetization 4.2261985 augmentation part 199.9493738 magnetization 3.5695160 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.579144 electrons x Angstroem Tr[quadrupol] -14413.000860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009812 eV added-field ion interaction -50.015782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31817E+00 rms(broyden)= 0.31816E+00 rms(prec ) = 0.37291E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2731 17.6178 2.2140 2.2140 2.0661 2.0661 1.5613 1.2116 1.2116 0.8973 0.8973 0.6640 0.6640 0.5893 0.5893 0.5668 0.5668 0.3888 0.3888 0.3573 0.3573 0.1245 0.3078 0.2775 0.2522 0.2453 0.2345 0.1718 0.1872 0.1950 0.1981 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.62661510 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400306.49280719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.39240428 PAW double counting = 61886.48008938 -60264.37729146 entropy T*S EENTRO = 0.00781610 eigenvalues EBANDS = -2241.74584407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.18634225 eV energy without entropy = -416.19415835 energy(sigma->0) = -416.18894762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11482 total energy-change (2. order) :-0.2446054E+00 (-0.2313487E-02) number of electron 674.0000009 magnetization 3.2116536 augmentation part 199.9959702 magnetization 2.6252067 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.589646 electrons x Angstroem Tr[quadrupol] -14412.942775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010172 eV added-field ion interaction -50.922798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24117E+00 rms(broyden)= 0.24117E+00 rms(prec ) = 0.28369E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3171 19.4204 2.3162 2.3162 1.9903 1.9903 1.4208 1.4208 1.4393 0.8905 0.8905 0.6648 0.6648 0.6511 0.6511 0.5811 0.5376 0.5376 0.3888 0.3888 0.3598 0.1245 0.3053 0.3053 0.2344 0.2540 0.2511 0.2439 0.1951 0.1872 0.1827 0.1715 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.71924045 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400294.44983363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.98061387 PAW double counting = 61907.02454958 -60285.29052509 entropy T*S EENTRO = 0.00504139 eigenvalues EBANDS = -2252.34270978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43094760 eV energy without entropy = -416.43598899 energy(sigma->0) = -416.43262807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10857 total energy-change (2. order) :-0.2279434E+00 (-0.1645895E-02) number of electron 674.0000009 magnetization 2.3817174 augmentation part 200.0401280 magnetization 1.9853375 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.596652 electrons x Angstroem Tr[quadrupol] -14413.016306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010415 eV added-field ion interaction -49.747593 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20164E+00 rms(broyden)= 0.20164E+00 rms(prec ) = 0.24463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3443 20.7112 2.4442 2.4442 1.9068 1.9068 1.5536 1.4881 1.4881 0.9077 0.9077 0.6659 0.6659 0.7097 0.7097 0.6101 0.5504 0.5504 0.3891 0.3891 0.4011 0.1245 0.3417 0.3085 0.3085 0.2524 0.2465 0.2345 0.2395 0.1951 0.1872 0.1827 0.1718 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.89420210 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400281.83725321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.60383195 PAW double counting = 61911.64413658 -60290.14223307 entropy T*S EENTRO = 0.00443423 eigenvalues EBANDS = -2265.74868518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65889099 eV energy without entropy = -416.66332522 energy(sigma->0) = -416.66036907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10614 total energy-change (2. order) :-0.1218097E+00 (-0.1044258E-02) number of electron 674.0000009 magnetization 2.2289564 augmentation part 200.0752549 magnetization 2.0014825 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.574876 electrons x Angstroem Tr[quadrupol] -14412.814713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009668 eV added-field ion interaction -46.216782 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19030E+00 rms(broyden)= 0.19030E+00 rms(prec ) = 0.24144E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3422 21.0742 2.4931 2.4931 1.8857 1.8857 1.7426 1.4962 1.4962 0.9302 0.9302 0.7687 0.7687 0.6663 0.6663 0.5912 0.5912 0.5345 0.5345 0.3890 0.3890 0.1245 0.3553 0.3553 0.3036 0.2945 0.2513 0.2474 0.2347 0.2389 0.1951 0.1872 0.1827 0.1718 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.42575984 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400265.22651067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.36546325 PAW double counting = 61905.52247972 -60284.08263536 entropy T*S EENTRO = 0.00327710 eigenvalues EBANDS = -2285.71121020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78070071 eV energy without entropy = -416.78397781 energy(sigma->0) = -416.78179307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10617 total energy-change (2. order) :-0.5417891E-01 (-0.7087860E-03) number of electron 674.0000009 magnetization 2.2785698 augmentation part 200.1000266 magnetization 2.0671971 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.516922 electrons x Angstroem Tr[quadrupol] -14412.093762 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007817 eV added-field ion interaction -40.015274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17045E+00 rms(broyden)= 0.17045E+00 rms(prec ) = 0.21598E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3351 21.1921 2.6079 2.6079 1.8740 1.8740 1.8925 1.4778 1.4778 0.9744 0.9744 0.8397 0.8397 0.6652 0.6652 0.6069 0.6069 0.5365 0.5365 0.4592 0.3888 0.3888 0.3595 0.1245 0.3034 0.3034 0.2745 0.2524 0.2452 0.2347 0.2389 0.1951 0.1872 0.1827 0.1718 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.62911868 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400242.60803409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.21582516 PAW double counting = 61904.92468997 -60283.49587357 entropy T*S EENTRO = 0.00283354 eigenvalues EBANDS = -2314.42611492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83487962 eV energy without entropy = -416.83771316 energy(sigma->0) = -416.83582413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10996 total energy-change (2. order) :-0.9626124E-01 (-0.7464141E-03) number of electron 674.0000009 magnetization 2.3277933 augmentation part 200.1187122 magnetization 2.0825154 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.436863 electrons x Angstroem Tr[quadrupol] -14411.385326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005583 eV added-field ion interaction -24.693805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14227E+00 rms(broyden)= 0.14227E+00 rms(prec ) = 0.17626E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3407 21.4475 2.8015 2.8015 1.8821 1.8821 2.0938 1.4350 1.4350 1.1230 1.1230 0.8707 0.8707 0.6649 0.6649 0.5824 0.5824 0.5941 0.5941 0.5263 0.3889 0.3889 0.3580 0.1245 0.3278 0.3089 0.2974 0.2520 0.2467 0.2348 0.2392 0.2200 0.1951 0.1872 0.1827 0.1718 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.95282117 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400214.97726439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02080581 PAW double counting = 61906.43278339 -60284.99723892 entropy T*S EENTRO = 0.00324972 eigenvalues EBANDS = -2357.28897325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93114086 eV energy without entropy = -416.93439057 energy(sigma->0) = -416.93222409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11314 total energy-change (2. order) :-0.1389772E+00 (-0.7596316E-03) number of electron 674.0000009 magnetization 2.2945513 augmentation part 200.1386453 magnetization 2.0027729 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.337081 electrons x Angstroem Tr[quadrupol] -14410.191335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003324 eV added-field ion interaction -16.036445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11946E+00 rms(broyden)= 0.11946E+00 rms(prec ) = 0.14290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3339 21.6566 2.9255 2.9255 2.2777 1.8946 1.8946 1.4267 1.4267 1.1853 1.1853 0.8740 0.8740 0.6651 0.6651 0.6157 0.6157 0.5764 0.5764 0.5338 0.3890 0.3890 0.1245 0.3662 0.3542 0.3063 0.3063 0.2699 0.2522 0.2461 0.2346 0.2394 0.1951 0.1872 0.1718 0.1828 0.1675 0.1790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.61244112 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400184.17749132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77945819 PAW double counting = 61909.45363018 -60288.02098659 entropy T*S EENTRO = 0.00231799 eigenvalues EBANDS = -2396.64216321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07011803 eV energy without entropy = -417.07243602 energy(sigma->0) = -417.07089069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11355 total energy-change (2. order) :-0.1297415E+00 (-0.7117414E-03) number of electron 674.0000009 magnetization 2.1988424 augmentation part 200.1573344 magnetization 1.8756004 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.248643 electrons x Angstroem Tr[quadrupol] -14408.735176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001809 eV added-field ion interaction -12.570932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83842E-01 rms(broyden)= 0.83840E-01 rms(prec ) = 0.90434E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3326 21.8234 3.0247 3.0247 2.4528 1.9045 1.9045 1.4475 1.4475 1.2363 1.2363 0.8680 0.8680 0.6653 0.6653 0.6422 0.6422 0.5831 0.5831 0.5489 0.5489 0.3889 0.3889 0.1245 0.3660 0.3492 0.3030 0.3030 0.2535 0.2507 0.2458 0.2348 0.2377 0.1951 0.1872 0.1827 0.1718 0.1673 0.1696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.07946952 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400151.68646159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54493643 PAW double counting = 61912.94287572 -60291.52088080 entropy T*S EENTRO = 0.00291965 eigenvalues EBANDS = -2432.48539403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19985949 eV energy without entropy = -417.20277914 energy(sigma->0) = -417.20083271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10853 total energy-change (2. order) :-0.1255942E+00 (-0.4040718E-03) number of electron 674.0000009 magnetization 1.9921069 augmentation part 200.1732495 magnetization 1.6549352 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.179206 electrons x Angstroem Tr[quadrupol] -14407.647708 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000940 eV added-field ion interaction -8.525629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69686E-01 rms(broyden)= 0.69685E-01 rms(prec ) = 0.71015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3399 21.9064 3.2796 3.2796 2.5561 1.9145 1.9145 1.5847 1.5847 1.2406 1.2406 0.8304 0.8304 0.6652 0.6652 0.7420 0.7420 0.5886 0.5886 0.6100 0.6100 0.3889 0.3889 0.4115 0.1245 0.3503 0.3212 0.3084 0.2979 0.2515 0.2499 0.2448 0.2347 0.2366 0.1951 0.1872 0.1827 0.1718 0.1678 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.12564120 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400126.88152898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34390805 PAW double counting = 61918.05904868 -60296.67498609 entropy T*S EENTRO = 0.00262275 eigenvalues EBANDS = -2461.22283491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32545369 eV energy without entropy = -417.32807644 energy(sigma->0) = -417.32632794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11948 total energy-change (2. order) :-0.4957488E-02 (-0.7402457E-03) number of electron 674.0000009 magnetization 1.3781545 augmentation part 200.1945308 magnetization 1.0389483 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.063018 electrons x Angstroem Tr[quadrupol] -14405.938825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction -1.681903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62372E-01 rms(broyden)= 0.62369E-01 rms(prec ) = 0.64677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 22.1813 3.7910 3.7910 2.2406 2.2406 1.9255 1.9255 1.4228 1.3281 1.3281 0.8946 0.8946 0.8374 0.8374 0.6652 0.6652 0.6446 0.6446 0.5822 0.5822 0.5700 0.3889 0.3889 0.1245 0.3605 0.3566 0.3076 0.3076 0.2967 0.2518 0.2480 0.2425 0.2347 0.2367 0.1951 0.1872 0.1827 0.1718 0.1677 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.97019020 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400088.34717803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23584972 PAW double counting = 61930.42683486 -60309.12608670 entropy T*S EENTRO = 0.00244733 eigenvalues EBANDS = -2506.41514417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33041118 eV energy without entropy = -417.33285851 energy(sigma->0) = -417.33122696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11573 total energy-change (2. order) :-0.1852123E-01 (-0.5728995E-03) number of electron 674.0000009 magnetization 0.6078971 augmentation part 200.2076144 magnetization 0.3612778 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.001537 electrons x Angstroem Tr[quadrupol] -14404.636926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.041017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50272E-01 rms(broyden)= 0.50271E-01 rms(prec ) = 0.54128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 22.5954 5.0518 3.3805 2.5355 2.5355 1.9256 1.9256 1.3908 1.3908 1.2875 0.9474 0.9474 0.8409 0.8409 0.6652 0.6652 0.6877 0.6397 0.6397 0.5816 0.5816 0.3889 0.3889 0.3985 0.1245 0.3653 0.3410 0.3100 0.3012 0.2901 0.2519 0.2476 0.2428 0.2349 0.2360 0.1951 0.1872 0.1827 0.1718 0.1677 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.61119216 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400061.32738460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14803628 PAW double counting = 61943.81537134 -60322.63690345 entropy T*S EENTRO = 0.00173230 eigenvalues EBANDS = -2534.88365206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.34893241 eV energy without entropy = -417.35066471 energy(sigma->0) = -417.34950984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11623 total energy-change (2. order) :-0.8920874E-01 (-0.6424210E-03) number of electron 674.0000009 magnetization 0.3294103 augmentation part 200.2153281 magnetization 0.2314194 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.025954 electrons x Angstroem Tr[quadrupol] -14403.913410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 0.692699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32897E-01 rms(broyden)= 0.32895E-01 rms(prec ) = 0.34839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4106 22.8453 6.1962 2.7159 2.7159 2.6932 1.9257 1.9257 1.4401 1.4401 1.2834 1.0422 1.0422 0.8504 0.8504 0.8721 0.6652 0.6652 0.6225 0.6225 0.5813 0.5813 0.5316 0.3889 0.3889 0.1245 0.3786 0.3563 0.3282 0.3036 0.3036 0.2781 0.2517 0.2477 0.2424 0.2347 0.2362 0.1951 0.1872 0.1827 0.1718 0.1677 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.34488925 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400045.59027393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02338041 PAW double counting = 61950.19727858 -60329.09517818 entropy T*S EENTRO = 0.00112132 eigenvalues EBANDS = -2551.24203421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43814115 eV energy without entropy = -417.43926247 energy(sigma->0) = -417.43851492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11437 total energy-change (2. order) :-0.9128786E-01 (-0.5323912E-03) number of electron 674.0000009 magnetization 0.2301618 augmentation part 200.2164649 magnetization 0.2031759 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.036265 electrons x Angstroem Tr[quadrupol] -14403.505011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction 0.967883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30199E-01 rms(broyden)= 0.30198E-01 rms(prec ) = 0.35597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4131 22.9867 6.7906 2.7555 2.7555 2.3473 1.9263 1.9263 1.4498 1.4498 1.3346 1.3346 1.0589 1.0589 0.8549 0.8549 0.6652 0.6652 0.6263 0.6263 0.5827 0.5827 0.5599 0.4663 0.3889 0.3889 0.3750 0.1245 0.3489 0.3152 0.3061 0.3021 0.2711 0.2518 0.2477 0.2425 0.2348 0.2360 0.1951 0.1872 0.1827 0.1718 0.1677 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.62005448 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400037.12531700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93144731 PAW double counting = 61948.49031934 -60327.36930765 entropy T*S EENTRO = 0.00134930 eigenvalues EBANDS = -2560.00065039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52942901 eV energy without entropy = -417.53077831 energy(sigma->0) = -417.52987877 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11652 total energy-change (2. order) :-0.6576615E-01 (-0.5296332E-03) number of electron 674.0000009 magnetization 0.1022635 augmentation part 200.2166246 magnetization 0.1054327 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.042926 electrons x Angstroem Tr[quadrupol] -14403.141105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000054 eV added-field ion interaction 1.273718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25697E-01 rms(broyden)= 0.25696E-01 rms(prec ) = 0.29165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4349 23.1510 7.6225 2.7240 2.7240 2.2773 2.2773 1.9258 1.9258 1.5566 1.3784 1.3784 1.0315 1.0315 0.8514 0.8514 0.6652 0.6652 0.6426 0.6426 0.5815 0.5815 0.6023 0.6023 0.3889 0.3889 0.3862 0.1245 0.3579 0.3402 0.3057 0.3057 0.2961 0.2676 0.2515 0.2479 0.2423 0.2347 0.2362 0.1951 0.1872 0.1827 0.1718 0.1677 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.92587371 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400030.72115964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87461701 PAW double counting = 61946.88751669 -60325.74082511 entropy T*S EENTRO = 0.00114388 eigenvalues EBANDS = -2566.74503732 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.59519516 eV energy without entropy = -417.59633904 energy(sigma->0) = -417.59557645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11739 total energy-change (2. order) :-0.5566165E-01 (-0.4304186E-03) number of electron 674.0000009 magnetization 0.1115418 augmentation part 200.2126220 magnetization 0.1379935 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.045117 electrons x Angstroem Tr[quadrupol] -14402.831388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction 1.473342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23608E-01 rms(broyden)= 0.23607E-01 rms(prec ) = 0.25117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4454 23.3432 7.3660 2.8717 1.9710 1.9710 2.0618 2.0618 1.8779 1.1880 1.1880 0.8382 0.8382 0.7800 0.7800 0.6138 0.6138 0.6206 0.6206 0.5353 0.5194 0.4745 0.1185 0.3700 0.3700 0.3223 0.3223 0.3016 0.3016 0.1668 0.1679 0.1712 0.1832 0.1891 0.1964 0.2829 0.2541 0.2426 0.2358 0.2358 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.12549263 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400026.37111144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83105848 PAW double counting = 61946.12158726 -60324.95711049 entropy T*S EENTRO = 0.00122412 eigenvalues EBANDS = -2571.32467298 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65085681 eV energy without entropy = -417.65208092 energy(sigma->0) = -417.65126485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10841 total energy-change (2. order) :-0.1743168E-01 (-0.1109924E-03) number of electron 674.0000009 magnetization 0.0160533 augmentation part 200.2015669 magnetization 0.0360595 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.027329 electrons x Angstroem Tr[quadrupol] -14402.915042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 0.892449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15070E-01 rms(broyden)= 0.15068E-01 rms(prec ) = 0.15651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 23.4250 9.2137 2.8087 1.9471 1.9471 2.2068 2.2068 1.5881 1.2755 1.2755 1.0404 0.8297 0.8297 0.7567 0.6153 0.6153 0.6638 0.6638 0.5919 0.5919 0.4695 0.1190 0.3809 0.3809 0.3558 0.3183 0.3183 0.3009 0.3009 0.1668 0.1679 0.1712 0.1832 0.1891 0.1964 0.2735 0.2359 0.2359 0.2422 0.2479 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.54463731 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400030.94805902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83927333 PAW double counting = 61939.26988354 -60318.02066897 entropy T*S EENTRO = 0.00117062 eigenvalues EBANDS = -2566.27720091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66828849 eV energy without entropy = -417.66945911 energy(sigma->0) = -417.66867869 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11351 total energy-change (2. order) :-0.4812085E-01 (-0.1458879E-03) number of electron 674.0000009 magnetization -0.0885393 augmentation part 200.1982128 magnetization -0.0626050 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.037480 electrons x Angstroem Tr[quadrupol] -14402.668529 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000041 eV added-field ion interaction 2.565901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11503E-01 rms(broyden)= 0.11503E-01 rms(prec ) = 0.12569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4894 23.6040 9.8755 2.8441 2.3122 2.3122 1.9338 1.9338 1.3855 1.3855 1.3748 1.3748 0.8315 0.8315 0.7369 0.7369 0.6129 0.6129 0.6804 0.6040 0.6040 0.4697 0.4697 0.1243 0.3782 0.3782 0.3501 0.3260 0.3093 0.3021 0.3021 0.1668 0.1679 0.1710 0.1833 0.1895 0.1967 0.2739 0.2359 0.2359 0.2424 0.2477 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.21806934 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400026.67536961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78924276 PAW double counting = 61940.11178940 -60318.85894831 entropy T*S EENTRO = 0.00120843 eigenvalues EBANDS = -2572.22507697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71640934 eV energy without entropy = -417.71761777 energy(sigma->0) = -417.71681215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10965 total energy-change (2. order) :-0.3880217E-01 (-0.6515800E-04) number of electron 674.0000009 magnetization -0.1159109 augmentation part 200.1976805 magnetization -0.0803471 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.019982 electrons x Angstroem Tr[quadrupol] -14402.625030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 1.069897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13873E-01 rms(broyden)= 0.13872E-01 rms(prec ) = 0.19193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4863 23.6423 10.1780 2.8463 1.9407 1.9407 2.3705 2.3705 1.5897 1.5897 1.3320 1.3320 0.8296 0.8296 0.7829 0.7829 0.6228 0.6228 0.6595 0.6595 0.5622 0.5622 0.4758 0.1236 0.3788 0.3788 0.3820 0.3464 0.1705 0.1668 0.1679 0.1830 0.1891 0.1963 0.3231 0.2972 0.2972 0.3045 0.2743 0.2359 0.2359 0.2422 0.2478 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.72209528 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400026.88050940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75117892 PAW double counting = 61938.56898311 -60317.31949110 entropy T*S EENTRO = 0.00119969 eigenvalues EBANDS = -2570.52134363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75521151 eV energy without entropy = -417.75641121 energy(sigma->0) = -417.75561141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10412 total energy-change (2. order) :-0.3100176E-01 (-0.2894165E-04) number of electron 674.0000009 magnetization -0.0777681 augmentation part 200.1994736 magnetization -0.0372410 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.010709 electrons x Angstroem Tr[quadrupol] -14402.656438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.828970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13530E-01 rms(broyden)= 0.13530E-01 rms(prec ) = 0.18967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4969 23.5496 10.8370 2.7817 2.5351 2.5351 1.9449 1.9449 1.7404 1.7404 1.3573 1.3573 0.8285 0.8285 0.8726 0.8726 0.7042 0.7042 0.6001 0.6001 0.6033 0.6033 0.4694 0.4694 0.4117 0.1336 0.3825 0.3522 0.3522 0.1668 0.1690 0.1690 0.1831 0.1899 0.1978 0.3174 0.2975 0.2975 0.2814 0.2729 0.2354 0.2365 0.2420 0.2476 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.48117607 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400027.94112899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72050577 PAW double counting = 61937.78901832 -60316.55026956 entropy T*S EENTRO = 0.00125979 eigenvalues EBANDS = -2569.20945029 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78621328 eV energy without entropy = -417.78747306 energy(sigma->0) = -417.78663321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11410 total energy-change (2. order) :-0.3632969E-01 (-0.4221380E-04) number of electron 674.0000009 magnetization 0.0671878 augmentation part 200.1998050 magnetization 0.0983563 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.000264 electrons x Angstroem Tr[quadrupol] -14402.675227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.022773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11771E-01 rms(broyden)= 0.11770E-01 rms(prec ) = 0.16328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4300 21.0969 8.6915 2.4059 2.3094 2.3094 1.9674 1.9674 1.5106 1.2809 1.2809 1.0473 0.7837 0.7837 0.8550 0.7079 0.6806 0.5727 0.5727 0.5782 0.5782 0.4320 0.1081 0.3942 0.3756 0.3547 0.1668 0.1691 0.1691 0.1850 0.1965 0.2135 0.3160 0.3079 0.2962 0.2883 0.2755 0.2368 0.2476 0.2436 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.62943633 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400029.16662917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68535230 PAW double counting = 61937.87590369 -60316.64737574 entropy T*S EENTRO = 0.00129816 eigenvalues EBANDS = -2567.12320415 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82254297 eV energy without entropy = -417.82384113 energy(sigma->0) = -417.82297569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11133 total energy-change (2. order) : 0.7817357E-02 (-0.2795328E-04) number of electron 674.0000009 magnetization 0.0251030 augmentation part 200.1977010 magnetization 0.0250743 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.001623 electrons x Angstroem Tr[quadrupol] -14402.794377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.111132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12435E-01 rms(broyden)= 0.12433E-01 rms(prec ) = 0.15373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4295 21.0814 9.4733 2.4324 2.4063 2.4063 1.9352 1.9352 1.6696 1.3089 1.3089 0.9579 0.9579 0.7511 0.7511 0.6919 0.6919 0.5885 0.5885 0.5554 0.5554 0.0730 0.4172 0.4172 0.3736 0.3736 0.3642 0.3107 0.3107 0.1667 0.1689 0.1689 0.1959 0.1836 0.2136 0.2949 0.2841 0.2747 0.2372 0.2476 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76334130 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400031.49516089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69950492 PAW double counting = 61938.88354758 -60317.65074868 entropy T*S EENTRO = 0.00124588 eigenvalues EBANDS = -2564.93913133 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81472561 eV energy without entropy = -417.81597149 energy(sigma->0) = -417.81514090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10063 total energy-change (2. order) :-0.1597425E-01 (-0.1189901E-04) number of electron 674.0000009 magnetization -0.0303362 augmentation part 200.1976778 magnetization -0.0286080 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.008596 electrons x Angstroem Tr[quadrupol] -14402.828860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.588455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63820E-02 rms(broyden)= 0.63817E-02 rms(prec ) = 0.77648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4322 21.1165 9.8306 2.5568 2.5568 1.9466 1.9466 2.2872 1.7794 1.3627 1.3627 0.9663 0.9663 0.7606 0.7606 0.7115 0.7115 0.7125 0.6537 0.6160 0.4963 0.4963 0.4806 0.0733 0.3822 0.3822 0.3680 0.1688 0.1688 0.1667 0.1838 0.1958 0.2153 0.3281 0.3124 0.3098 0.2975 0.2371 0.2476 0.2436 0.2436 0.2720 0.2782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06375226 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400032.64063939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68431265 PAW double counting = 61938.18667187 -60316.95865935 entropy T*S EENTRO = 0.00124025 eigenvalues EBANDS = -2563.09005378 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83069987 eV energy without entropy = -417.83194012 energy(sigma->0) = -417.83111328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9487 total energy-change (2. order) :-0.6599980E-02 (-0.1086247E-04) number of electron 674.0000009 magnetization -0.0193230 augmentation part 200.1993147 magnetization -0.0090766 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.016383 electrons x Angstroem Tr[quadrupol] -14402.860891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.170487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44730E-02 rms(broyden)= 0.44727E-02 rms(prec ) = 0.49527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4355 21.0997 10.3964 2.6999 2.6999 1.9155 1.9155 2.1875 1.8435 1.3146 1.3146 1.2646 0.9482 0.9482 0.7485 0.7485 0.7325 0.7325 0.6597 0.6122 0.5226 0.5226 0.4687 0.0763 0.4104 0.3862 0.3804 0.3564 0.1689 0.1689 0.1667 0.1843 0.1957 0.2103 0.3119 0.3119 0.3042 0.2905 0.2759 0.2588 0.2376 0.2475 0.2435 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.48171496 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400033.38273406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67594900 PAW double counting = 61937.32688107 -60316.10381250 entropy T*S EENTRO = 0.00127168 eigenvalues EBANDS = -2561.75924560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83729984 eV energy without entropy = -417.83857152 energy(sigma->0) = -417.83772374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8911 total energy-change (2. order) :-0.3249284E-02 (-0.8139297E-05) number of electron 674.0000009 magnetization 0.0038336 augmentation part 200.1998092 magnetization 0.0116540 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.020782 electrons x Angstroem Tr[quadrupol] -14402.878962 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction -1.794790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26137E-02 rms(broyden)= 0.26133E-02 rms(prec ) = 0.29645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4402 21.0759 10.9021 2.8087 2.8087 1.8609 1.8609 2.2363 1.7818 1.7818 1.3302 1.3302 0.9754 0.9754 0.7575 0.7575 0.6953 0.6953 0.6960 0.5229 0.5229 0.6095 0.5486 0.4790 0.0780 0.3915 0.3799 0.3650 0.3418 0.1689 0.1689 0.1667 0.1843 0.1958 0.2104 0.3100 0.3100 0.2976 0.2878 0.2756 0.2374 0.2527 0.2437 0.2437 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.85740715 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400034.17416053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67284350 PAW double counting = 61937.00026460 -60315.77789464 entropy T*S EENTRO = 0.00128577 eigenvalues EBANDS = -2560.34297059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84054913 eV energy without entropy = -417.84183490 energy(sigma->0) = -417.84097772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7763 total energy-change (2. order) :-0.9775651E-03 (-0.3026373E-05) number of electron 674.0000009 magnetization -0.0018163 augmentation part 200.1992351 magnetization 0.0005831 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.023287 electrons x Angstroem Tr[quadrupol] -14402.895357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -2.150031 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16247E-02 rms(broyden)= 0.16243E-02 rms(prec ) = 0.17452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2778 12.9849 10.8092 2.8331 2.5481 1.6950 1.6950 1.9192 1.9192 1.5992 1.2580 0.8634 0.8032 0.8032 0.6920 0.6920 0.6498 0.5308 0.5308 0.5569 0.5207 0.0705 0.4144 0.3900 0.3599 0.3599 0.1667 0.1687 0.1687 0.1843 0.1997 0.3281 0.3120 0.3041 0.2876 0.2749 0.2515 0.2477 0.2372 0.2414 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.50216298 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400034.87367108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67360416 PAW double counting = 61937.04510689 -60315.82029319 entropy T*S EENTRO = 0.00128304 eigenvalues EBANDS = -2559.29239511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84152669 eV energy without entropy = -417.84280974 energy(sigma->0) = -417.84195437 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7209 total energy-change (2. order) :-0.6974199E-03 (-0.2110001E-05) number of electron 674.0000009 magnetization 0.0013478 augmentation part 200.1986360 magnetization 0.0033131 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.026375 electrons x Angstroem Tr[quadrupol] -14402.917912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction -2.513835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14509E-02 rms(broyden)= 0.14505E-02 rms(prec ) = 0.19066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2910 13.0729 10.9582 3.3309 1.7041 1.7041 2.1988 2.1988 1.9334 1.9334 1.3442 0.8415 0.8415 0.8718 0.8434 0.6944 0.6944 0.5171 0.5171 0.5519 0.5519 0.5241 0.0709 0.3901 0.3773 0.3577 0.1667 0.1687 0.1687 0.1841 0.1983 0.3401 0.3110 0.3087 0.2923 0.2796 0.2697 0.2504 0.2473 0.2372 0.2417 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.13835408 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400035.59951900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67412685 PAW double counting = 61937.01866003 -60315.79198248 entropy T*S EENTRO = 0.00126975 eigenvalues EBANDS = -2558.20580895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84222411 eV energy without entropy = -417.84349386 energy(sigma->0) = -417.84264736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7230 total energy-change (2. order) :-0.6737706E-03 (-0.2158887E-05) number of electron 674.0000009 magnetization -0.0029277 augmentation part 200.1985845 magnetization -0.0021112 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.028938 electrons x Angstroem Tr[quadrupol] -14402.938203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -2.758180 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15566E-02 rms(broyden)= 0.15563E-02 rms(prec ) = 0.21489E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2932 13.1575 11.1676 3.5412 1.7053 1.7053 2.3465 2.0417 1.8732 1.8732 1.6020 0.9260 0.9260 0.9071 0.6952 0.6952 0.7359 0.7359 0.5428 0.5428 0.5645 0.5283 0.0706 0.4425 0.3842 0.3695 0.3589 0.1667 0.1686 0.1686 0.1841 0.1986 0.3339 0.3112 0.3063 0.2856 0.2789 0.2616 0.2495 0.2456 0.2414 0.2372 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.89400506 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400036.10021618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67415401 PAW double counting = 61936.94207206 -60315.71372749 entropy T*S EENTRO = 0.00127797 eigenvalues EBANDS = -2557.46313892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84289788 eV energy without entropy = -417.84417585 energy(sigma->0) = -417.84332387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5616 total energy-change (2. order) :-0.3470922E-03 (-0.6115739E-06) number of electron 674.0000009 magnetization -0.0076112 augmentation part 200.1986641 magnetization -0.0060738 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.030107 electrons x Angstroem Tr[quadrupol] -14402.951878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -2.869559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67523E-03 rms(broyden)= 0.67456E-03 rms(prec ) = 0.82590E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 13.3690 11.1482 3.6247 1.7065 1.7065 2.2803 2.1300 1.9289 1.9289 1.7109 0.9682 0.9682 0.9011 0.7114 0.7114 0.7785 0.7785 0.5526 0.5526 0.0682 0.5470 0.5186 0.4878 0.3858 0.3858 0.1667 0.1686 0.1686 0.1838 0.1986 0.3534 0.3383 0.3246 0.3120 0.3045 0.2870 0.2787 0.2619 0.2494 0.2461 0.2413 0.2372 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.78262448 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400036.37902140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67402869 PAW double counting = 61936.93166381 -60315.70360031 entropy T*S EENTRO = 0.00128277 eigenvalues EBANDS = -2557.07289861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84324498 eV energy without entropy = -417.84452774 energy(sigma->0) = -417.84367256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4836 total energy-change (2. order) :-0.1502999E-03 (-0.3021188E-06) number of electron 674.0000009 magnetization -0.0025843 augmentation part 200.1987627 magnetization -0.0003589 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.030871 electrons x Angstroem Tr[quadrupol] -14402.961635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -2.942345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47999E-03 rms(broyden)= 0.47913E-03 rms(prec ) = 0.51983E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 13.3133 11.1683 3.8975 2.4069 2.4069 1.7615 1.7615 1.9491 1.9491 1.6430 1.0234 1.0234 0.9035 0.7034 0.7034 0.7859 0.6958 0.6702 0.5357 0.5357 0.5382 0.5002 0.5002 0.0679 0.3865 0.3646 0.3646 0.1667 0.1687 0.1687 0.1839 0.1985 0.3341 0.3184 0.3110 0.3072 0.2875 0.2787 0.2621 0.2494 0.2469 0.2371 0.2408 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.70983695 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400036.57496858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67394270 PAW double counting = 61936.89394048 -60315.66608630 entropy T*S EENTRO = 0.00128454 eigenvalues EBANDS = -2556.80402068 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84339528 eV energy without entropy = -417.84467981 energy(sigma->0) = -417.84382346 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4344 total energy-change (2. order) :-0.2747210E-04 (-0.1993883E-06) number of electron 674.0000009 magnetization -0.0023949 augmentation part 200.1987293 magnetization -0.0015535 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.031667 electrons x Angstroem Tr[quadrupol] -14403.010612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -2.167895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51814E-03 rms(broyden)= 0.51736E-03 rms(prec ) = 0.69890E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3139 11.7534 11.7534 4.2806 2.3560 2.3560 2.1876 1.8195 1.3656 1.0085 1.0085 1.0053 1.0053 0.8741 0.6464 0.6464 0.6721 0.6721 0.5972 0.5972 0.0619 0.5029 0.5029 0.3928 0.3894 0.3594 0.1666 0.1675 0.1900 0.1841 0.3217 0.3217 0.3079 0.2979 0.2807 0.2807 0.2326 0.2577 0.2389 0.2460 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.48428508 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400036.76094902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67430868 PAW double counting = 61936.92236951 -60315.69398235 entropy T*S EENTRO = 0.00128057 eigenvalues EBANDS = -2557.39341083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84342275 eV energy without entropy = -417.84470332 energy(sigma->0) = -417.84384960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3899 total energy-change (2. order) :-0.2490039E-04 (-0.1059687E-06) number of electron 674.0000009 magnetization 0.0003477 augmentation part 200.1987667 magnetization 0.0011335 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.032067 electrons x Angstroem Tr[quadrupol] -14403.041040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -1.812591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19024E-03 rms(broyden)= 0.18810E-03 rms(prec ) = 0.22171E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3144 11.8163 11.8163 4.6369 2.3530 2.3530 2.1888 1.8039 1.3597 1.3597 0.9969 0.9969 0.9049 0.8932 0.6153 0.6153 0.7221 0.7221 0.6331 0.6331 0.0638 0.5572 0.4821 0.4495 0.4495 0.1666 0.1675 0.1835 0.1904 0.3782 0.3570 0.2265 0.3233 0.3208 0.2385 0.2462 0.2462 0.2581 0.3076 0.2971 0.2793 0.2793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.83958876 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400036.98963505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67457283 PAW double counting = 61936.94211831 -60315.71403933 entropy T*S EENTRO = 0.00128063 eigenvalues EBANDS = -2557.52000941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84344765 eV energy without entropy = -417.84472828 energy(sigma->0) = -417.84387453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3300 total energy-change (2. order) :-0.1121632E-04 (-0.6080151E-07) number of electron 674.0000009 magnetization 0.0001065 augmentation part 200.1987361 magnetization 0.0003452 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.032429 electrons x Angstroem Tr[quadrupol] -14403.053382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -1.736303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15236E-03 rms(broyden)= 0.14974E-03 rms(prec ) = 0.18523E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3197 11.8800 11.8800 4.7642 2.4219 2.4219 2.1811 1.7371 1.7371 1.5379 1.0365 1.0365 0.8465 0.8465 0.8724 0.6383 0.6383 0.7566 0.0633 0.6079 0.6079 0.5777 0.5777 0.4778 0.4501 0.1666 0.1675 0.1835 0.1886 0.3832 0.3832 0.3571 0.2194 0.2387 0.2463 0.2463 0.2537 0.3195 0.3195 0.3072 0.2976 0.2779 0.2779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.91587622 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400037.14894951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67487716 PAW double counting = 61936.95957833 -60315.73159384 entropy T*S EENTRO = 0.00128269 eigenvalues EBANDS = -2557.43720552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84345887 eV energy without entropy = -417.84474156 energy(sigma->0) = -417.84388643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3198 total energy-change (2. order) :-0.3734342E-04 (-0.5269647E-07) number of electron 674.0000009 magnetization -0.0015661 augmentation part 200.1987307 magnetization -0.0013563 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.032817 electrons x Angstroem Tr[quadrupol] -14403.053425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -1.854978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25931E-03 rms(broyden)= 0.25777E-03 rms(prec ) = 0.35903E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3177 11.9841 11.9841 4.8187 2.4626 2.4626 2.2133 1.9003 1.9003 1.4363 1.0360 1.0360 0.9031 0.9031 0.9158 0.6359 0.6359 0.0585 0.6545 0.6545 0.6809 0.6327 0.6177 0.4991 0.4216 0.4216 0.1665 0.1675 0.1833 0.1879 0.3801 0.3557 0.3557 0.2149 0.3208 0.3208 0.3065 0.2966 0.2382 0.2464 0.2464 0.2508 0.2773 0.2773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.79720066 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400037.25448742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67500888 PAW double counting = 61936.96101093 -60315.73310199 entropy T*S EENTRO = 0.00128092 eigenvalues EBANDS = -2557.21308380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84349621 eV energy without entropy = -417.84477713 energy(sigma->0) = -417.84392318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3134 total energy-change (2. order) :-0.5101008E-04 (-0.4573276E-07) number of electron 674.0000009 magnetization -0.0002866 augmentation part 200.1987433 magnetization 0.0002303 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.033108 electrons x Angstroem Tr[quadrupol] -14403.045461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -2.068974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32743E-03 rms(broyden)= 0.32622E-03 rms(prec ) = 0.46802E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3175 12.0440 12.0440 4.9396 2.6980 2.4340 2.2248 1.9440 1.9440 1.0847 1.0847 1.3243 1.3243 0.6512 0.6512 0.8399 0.7610 0.7610 0.7456 0.6482 0.6482 0.5810 0.5620 0.0623 0.4612 0.4248 0.3816 0.3816 0.1676 0.1666 0.1833 0.1876 0.3604 0.2103 0.3206 0.3206 0.3064 0.2997 0.2787 0.2772 0.2663 0.2375 0.2405 0.2502 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.58320344 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400037.29326193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67495893 PAW double counting = 61936.94451669 -60315.71666485 entropy T*S EENTRO = 0.00128028 eigenvalues EBANDS = -2556.96025540 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84354722 eV energy without entropy = -417.84482750 energy(sigma->0) = -417.84397398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) :-0.1062037E-04 (-0.2622729E-07) number of electron 674.0000009 magnetization -0.0001877 augmentation part 200.1987364 magnetization 0.0000211 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.033278 electrons x Angstroem Tr[quadrupol] -14403.037309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -2.278191 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22295E-03 rms(broyden)= 0.22116E-03 rms(prec ) = 0.32889E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1231 10.1489 5.2376 3.7559 3.1155 2.3480 2.0434 1.6179 1.6179 1.5403 1.0817 0.9735 0.8172 0.8172 0.8395 0.7696 0.6561 0.6083 0.6083 0.0433 0.5332 0.4381 0.4071 0.4071 0.1674 0.1664 0.1876 0.3695 0.3654 0.3439 0.2092 0.2170 0.3222 0.3100 0.3015 0.2357 0.2466 0.2466 0.2515 0.2786 0.2777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.37398664 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400037.33356889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67502871 PAW double counting = 61936.95159265 -60315.72369522 entropy T*S EENTRO = 0.00128232 eigenvalues EBANDS = -2556.71085965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84355784 eV energy without entropy = -417.84484016 energy(sigma->0) = -417.84398528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2723 total energy-change (2. order) :-0.1009693E-04 (-0.2084890E-07) number of electron 674.0000009 magnetization -0.0001560 augmentation part 200.1987543 magnetization 0.0000068 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.032939 electrons x Angstroem Tr[quadrupol] -14403.094666 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -1.173959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34238E-03 rms(broyden)= 0.34118E-03 rms(prec ) = 0.48350E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1373 10.5415 5.2415 3.9039 3.5067 2.3321 2.1461 1.6594 1.6594 1.6344 1.1094 1.0210 0.8089 0.8089 0.8516 0.8006 0.6396 0.6300 0.6300 0.0140 0.5127 0.5127 0.4503 0.4205 0.1675 0.1666 0.1858 0.1858 0.3701 0.3701 0.3500 0.2217 0.3255 0.3104 0.3104 0.2332 0.2463 0.2471 0.2522 0.2966 0.2770 0.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.47821916 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400037.37475098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67506075 PAW double counting = 61936.94719696 -60315.71936286 entropy T*S EENTRO = 0.00128361 eigenvalues EBANDS = -2557.77389020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84356794 eV energy without entropy = -417.84485155 energy(sigma->0) = -417.84399581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.1092828E-04 (-0.8976160E-08) number of electron 674.0000009 magnetization -0.0002614 augmentation part 200.1987481 magnetization -0.0001384 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.032969 electrons x Angstroem Tr[quadrupol] -14403.119747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -0.683183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21615E-03 rms(broyden)= 0.21431E-03 rms(prec ) = 0.30617E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1437 10.5654 5.2511 4.1184 3.5767 2.3672 2.1728 1.7468 1.7017 1.7017 1.2168 1.0318 0.8638 0.8638 0.8497 0.8075 0.6731 0.6731 0.0124 0.6394 0.5573 0.5397 0.4841 0.4239 0.4239 0.1675 0.1666 0.1836 0.1874 0.3862 0.3703 0.3417 0.2162 0.3250 0.3042 0.3042 0.2341 0.2464 0.2464 0.2520 0.2870 0.2770 0.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.96899488 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400037.37085881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67502879 PAW double counting = 61936.94835074 -60315.72054217 entropy T*S EENTRO = 0.00128345 eigenvalues EBANDS = -2558.26851136 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84357886 eV energy without entropy = -417.84486231 energy(sigma->0) = -417.84400668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2194 total energy-change (2. order) :-0.6643131E-05 (-0.3777166E-08) number of electron 674.0000009 magnetization -0.0002614 augmentation part 200.1987481 magnetization -0.0001384 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.033220 electrons x Angstroem Tr[quadrupol] -14403.130022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -0.490145 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.16203207 Ewald energy TEWEN = 350146.97204230 -Hartree energ DENC = -400037.36851937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67500042 PAW double counting = 61936.94861070 -60315.72083283 entropy T*S EENTRO = 0.00128169 eigenvalues EBANDS = -2558.46383380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84358551 eV energy without entropy = -417.84486720 energy(sigma->0) = -417.84401274 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the 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---------------------------------------- ----------------------------------------------------------------------------- | | | 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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. 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) -37.64107 E6 (eV) : -19.8939 E8 (eV) : -17.7472 % E8 : 47.15 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65221 1353.65221 1353.65221 Ewald 385834.16909385055.98407************ -277.38292 187.39442 154.74210 Hartree396008.58908395386.03774************ -136.06212 140.90938 174.08782 E(xc) -2990.66785 -2991.22100 -3010.52644 -0.54918 0.16531 -0.17646 Local ************************799909.19049 387.43345 -323.62165 -334.13123 n-local 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-.175E+01 -.573E-05 -.750E-04 0.212E-02 ----------------------------------------------------------------------------------------------- -.282E+02 0.530E+01 0.184E+02 -.213E-12 0.284E-12 0.000E+00 0.282E+02 -.530E+01 -.180E+02 -.196E-06 -.986E-04 -.426E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05618 6.38911 29.05042 -0.000736 0.001012 -0.064502 9.67135 8.78783 29.04784 0.001241 -0.003216 -0.059372 8.28657 6.38956 29.04932 0.000412 -0.000053 -0.072501 6.89945 8.79014 29.04439 -0.000066 -0.000559 -0.075131 12.44330 3.98762 0.00546 -0.002439 -0.001955 -0.059891 11.05742 1.58882 29.04995 -0.007310 -0.002793 -0.073706 9.67214 3.98723 29.04735 -0.000747 -0.002534 -0.075081 2.74286 1.58912 0.00734 -0.002803 -0.001486 -0.060490 15.21325 8.79030 29.04434 0.000633 0.007599 -0.070140 13.82722 6.38835 29.05200 -0.000854 0.005736 -0.063299 12.44253 8.78840 29.04696 0.000330 0.000036 -0.071590 5.51274 6.38928 29.04811 0.003293 0.002385 -0.068075 8.28615 1.58614 29.04882 0.007169 -0.001896 -0.074575 6.89926 3.98666 29.04780 0.004877 -0.000575 -0.061575 5.51271 1.58647 0.00388 0.004846 -0.003307 -0.063077 4.12618 3.98681 0.00548 0.001436 -0.000627 -0.072390 12.44328 7.18591 2.28442 -0.001992 -0.006331 0.069316 11.05972 4.78705 2.28560 0.004346 0.006707 0.060020 9.67301 7.18676 2.28687 0.000858 0.000749 0.072973 13.83266 4.78534 2.29776 0.020801 -0.012825 0.107346 11.05713 9.58676 2.28553 -0.008157 -0.000446 0.067699 4.13062 2.39024 2.30359 -0.009090 0.020853 0.092310 8.28897 9.58939 2.28313 0.007991 0.001379 0.063011 12.45390 2.39145 2.29779 0.027309 0.015515 0.085531 8.28699 4.78571 2.27754 0.007473 0.011931 0.052799 6.90102 7.18905 2.27707 0.008325 0.003214 0.058529 5.51392 4.78623 2.28460 -0.023967 -0.007780 0.090695 15.21456 7.18566 2.27875 0.002501 -0.021695 0.074389 9.67489 2.38716 2.28419 0.008352 -0.009393 0.060192 13.82910 9.58943 2.28318 0.009561 0.008349 0.057423 6.89631 2.38782 2.28474 -0.019417 0.007377 0.067548 16.60346 9.59292 2.27834 -0.000336 0.006885 0.057241 5.50539 3.18877 4.56000 -0.017650 -0.004117 -0.031432 4.13044 5.58367 4.55607 0.000187 0.006085 -0.019665 2.75909 3.19274 4.59149 0.010422 0.011227 0.002020 12.44262 5.58355 4.54947 0.001375 0.002638 0.000459 6.90227 0.78616 4.54370 0.003714 0.007875 -0.005823 11.06137 7.98452 4.54456 0.003905 0.008404 -0.006540 4.12804 0.78033 4.55173 0.000901 0.008199 -0.000328 13.83391 7.98967 4.53494 0.002276 0.003342 -0.000424 9.67483 5.57943 4.54380 0.004260 0.005475 -0.016346 8.29143 3.17724 4.52863 -0.004581 0.011767 0.006577 6.90695 5.59218 4.52608 -0.004064 -0.002395 0.005498 11.06683 3.18002 4.54314 -0.005536 0.008153 0.000198 8.28603 7.98935 4.53862 0.001648 0.005617 -0.007291 1.36096 0.79012 4.54479 -0.004633 0.002687 -0.005927 5.51372 7.99692 4.52432 -0.003536 -0.001347 0.000908 9.67638 0.78658 4.54616 -0.000673 0.004274 -0.006650 6.90734 3.98109 6.78076 0.016280 -0.000346 -0.069972 5.51644 1.56228 6.84416 0.000362 0.021345 -0.006396 4.10721 3.98938 6.91087 0.017293 -0.008509 -0.011119 8.29010 1.57523 6.85203 -0.005106 0.026609 -0.005945 5.52619 6.41165 6.80868 0.002291 -0.010252 0.011576 15.21751 8.78799 6.84372 -0.001751 0.008433 -0.015885 13.81647 6.40360 6.83460 -0.000957 0.002031 -0.001520 12.44504 8.78232 6.84623 0.001159 0.007744 -0.012412 2.73718 1.56508 6.85893 -0.002727 0.005856 -0.007152 12.42353 3.98399 6.85720 0.000899 0.004374 -0.012313 11.05888 1.57950 6.85152 -0.012155 0.007074 -0.013430 9.68162 3.97998 6.84098 -0.040926 0.014259 0.010030 9.67420 8.77824 6.84936 -0.003698 0.004622 -0.016494 8.29899 6.39041 6.84209 -0.027231 -0.026294 0.018701 6.90447 8.78478 6.84081 -0.004837 -0.000630 -0.015864 11.05636 6.38369 6.85092 -0.005429 0.009123 -0.016323 7.62399 3.48249 9.31665 0.103391 -0.199586 -0.116424 7.51930 5.01782 9.15214 0.187771 0.316362 -0.149338 5.27769 4.31399 9.33783 0.130886 -0.029978 0.011250 4.05076 5.28657 9.26855 -0.080926 0.189844 0.021695 7.03305 4.24027 9.49503 -0.324904 -0.158505 0.071456 4.29571 4.34448 9.21282 -0.159254 -0.340001 -0.124346 8.67780 4.33503 11.74690 0.788408 0.249058 0.112304 6.55075 5.58521 12.15312 -0.038092 0.567197 0.016564 7.25938 4.34329 11.98069 -0.572603 -0.759971 0.354496 ----------------------------------------------------------------------------------- total drift: 0.000118 0.000298 -0.002627 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4846557268 eV energy without entropy= -455.4859374199 energy(sigma->0) = -455.48508296 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.376 0.215 7.202 7.793 2 0.375 0.215 7.203 7.793 3 0.376 0.215 7.202 7.793 4 0.375 0.214 7.204 7.793 5 0.376 0.215 7.202 7.793 6 0.376 0.214 7.205 7.794 7 0.375 0.215 7.203 7.793 8 0.376 0.215 7.202 7.793 9 0.375 0.214 7.205 7.794 10 0.375 0.215 7.203 7.793 11 0.375 0.215 7.203 7.793 12 0.375 0.215 7.203 7.793 13 0.375 0.214 7.204 7.794 14 0.375 0.214 7.203 7.793 15 0.375 0.215 7.203 7.793 16 0.376 0.215 7.202 7.794 17 0.366 0.274 7.197 7.837 18 0.366 0.274 7.198 7.838 19 0.366 0.274 7.197 7.837 20 0.365 0.273 7.198 7.836 21 0.365 0.273 7.198 7.837 22 0.366 0.274 7.197 7.837 23 0.366 0.274 7.198 7.837 24 0.365 0.273 7.200 7.838 25 0.366 0.275 7.198 7.838 26 0.366 0.275 7.197 7.838 27 0.365 0.274 7.198 7.837 28 0.365 0.273 7.200 7.838 29 0.366 0.274 7.196 7.836 30 0.365 0.273 7.196 7.835 31 0.365 0.273 7.201 7.839 32 0.366 0.274 7.196 7.836 33 0.366 0.274 7.195 7.835 34 0.365 0.272 7.198 7.835 35 0.365 0.273 7.191 7.830 36 0.365 0.272 7.198 7.835 37 0.365 0.271 7.199 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.272 7.199 7.837 41 0.365 0.272 7.198 7.835 42 0.366 0.274 7.197 7.837 43 0.367 0.274 7.198 7.839 44 0.366 0.273 7.198 7.837 45 0.365 0.272 7.199 7.836 46 0.365 0.273 7.197 7.836 47 0.366 0.273 7.199 7.838 48 0.365 0.273 7.199 7.837 49 0.372 0.224 7.214 7.810 50 0.374 0.212 7.210 7.797 51 0.353 0.228 7.179 7.760 52 0.376 0.215 7.206 7.796 53 0.377 0.216 7.214 7.807 54 0.376 0.216 7.201 7.792 55 0.377 0.216 7.210 7.803 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.207 7.793 58 0.375 0.213 7.206 7.794 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.204 7.798 61 0.376 0.216 7.200 7.792 62 0.378 0.218 7.206 7.803 63 0.377 0.217 7.199 7.792 64 0.376 0.216 7.200 7.793 65 1.161 0.632 0.354 2.147 66 1.158 0.640 0.354 2.152 67 1.149 0.686 0.344 2.179 68 1.173 0.632 0.353 2.158 69 0.147 0.643 0.000 0.790 70 0.147 0.639 0.000 0.786 71 0.155 0.626 0.000 0.781 72 0.155 0.625 0.000 0.780 73 0.521 0.698 0.118 1.337 -------------------------------------------------- tot 29.46 21.47 462.36 513.28 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): 6261.388 User time (sec): 4972.939 System time (sec): 1288.448 Elapsed time (sec): 6274.392 Maximum memory used (kb): 220132. Average memory used (kb): N/A Minor page faults: 510708 Major page faults: 9 Voluntary context switches: 3848