vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.25 09:30:44 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.665 0.666 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.80 18 2.80 2 0.415 0.916 1.000- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.79 21 2.80 19 2.80 3 0.415 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79 19 2.80 4 0.165 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.79 26 2.80 23 2.80 5 0.915 0.416 1.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.915 0.166 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.79 24 2.81 7 0.665 0.416 1.000- 6 2.77 5 2.77 13 2.77 14 2.77 1 2.77 3 2.77 25 2.79 29 2.80 18 2.80 8 0.165 0.166 1.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.79 22 2.80 9 0.915 0.916 1.000- 13 2.77 11 2.77 6 2.77 4 2.77 12 2.77 10 2.77 30 2.80 32 2.80 28 2.80 10 0.915 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79 20 2.81 11 0.665 0.916 1.000- 10 2.77 9 2.77 15 2.77 1 2.77 2 2.77 13 2.77 30 2.80 21 2.80 17 2.80 12 0.165 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.80 13 0.665 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.80 31 2.80 14 0.415 0.416 1.000- 15 2.77 7 2.77 13 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.80 27 2.80 15 0.415 0.166 1.000- 8 2.77 11 2.77 2 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79 22 2.81 16 0.165 0.416 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80 22 2.80 17 0.749 0.749 0.079- 40 2.76 38 2.76 18 2.77 36 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.78 10 2.79 1 2.79 11 2.80 18 0.749 0.499 0.079- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 29 2.77 24 2.77 25 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.499 0.749 0.079- 45 2.76 38 2.76 41 2.77 17 2.77 21 2.77 25 2.77 18 2.77 26 2.77 23 2.77 1 2.80 3 2.80 2 2.80 20 0.999 0.499 0.079- 36 2.76 24 2.76 34 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.77 35 2.78 16 2.80 5 2.80 10 2.81 21 0.499 0.999 0.079- 37 2.77 38 2.77 39 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.78 15 2.79 2 2.80 11 2.80 22 0.248 0.249 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.77 31 2.77 23 2.77 21 2.78 35 2.78 16 2.80 8 2.80 15 2.81 23 0.249 0.999 0.079- 45 2.76 46 2.77 39 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77 22 2.77 8 2.79 2 2.79 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 35 2.79 8 2.79 5 2.80 6 2.81 25 0.499 0.499 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 18 2.77 29 2.77 26 2.77 31 2.77 27 2.78 14 2.79 3 2.79 7 2.79 26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.77 27 2.78 3 2.79 12 2.79 4 2.80 27 0.248 0.499 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 34 2.77 33 2.77 25 2.78 26 2.78 16 2.79 14 2.80 12 2.80 28 0.999 0.749 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 32 2.78 34 2.78 10 2.79 12 2.79 9 2.80 29 0.749 0.249 0.079- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.80 7 2.80 30 0.749 0.999 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.78 28 2.78 13 2.79 9 2.80 11 2.80 31 0.498 0.249 0.079- 42 2.75 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 33 2.78 29 2.78 15 2.79 14 2.80 13 2.80 32 0.999 0.999 0.078- 47 2.75 29 2.77 46 2.77 48 2.77 23 2.77 30 2.77 26 2.77 24 2.78 28 2.78 6 2.79 4 2.79 9 2.80 33 0.331 0.332 0.157- 35 2.75 49 2.75 22 2.76 34 2.76 39 2.77 27 2.77 31 2.78 37 2.78 43 2.78 42 2.79 50 2.80 51 2.84 34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.76 27 2.77 36 2.77 43 2.78 40 2.78 28 2.78 53 2.78 47 2.78 55 2.80 51 2.84 35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 22 2.78 44 2.78 46 2.78 20 2.78 58 2.79 57 2.79 24 2.79 51 2.80 36 0.832 0.582 0.156- 20 2.76 18 2.77 41 2.77 17 2.77 38 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.81 37 0.582 0.082 0.156- 30 2.76 31 2.76 21 2.77 42 2.77 40 2.77 48 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.582 0.832 0.156- 17 2.76 19 2.76 21 2.77 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 0.082 0.156- 22 2.76 45 2.77 21 2.77 23 2.77 46 2.77 38 2.77 33 2.77 35 2.77 37 2.78 50 2.79 57 2.80 61 2.80 40 0.832 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 54 2.81 56 2.81 41 0.583 0.581 0.156- 18 2.76 19 2.77 25 2.77 36 2.77 43 2.77 42 2.77 44 2.77 38 2.78 45 2.78 60 2.80 62 2.80 64 2.80 42 0.583 0.331 0.156- 29 2.75 31 2.75 49 2.76 48 2.76 25 2.76 37 2.77 41 2.77 44 2.77 43 2.78 33 2.79 60 2.81 52 2.82 43 0.332 0.583 0.156- 25 2.76 26 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 0.332 0.156- 24 2.75 46 2.76 29 2.76 18 2.77 48 2.77 36 2.77 41 2.77 42 2.77 35 2.78 58 2.80 60 2.80 59 2.81 45 0.332 0.832 0.156- 19 2.76 23 2.76 26 2.77 43 2.77 39 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.81 62 2.81 46 0.082 0.083 0.156- 24 2.76 44 2.76 23 2.77 32 2.77 39 2.77 47 2.77 48 2.77 45 2.77 35 2.78 57 2.80 63 2.80 59 2.81 47 0.081 0.833 0.156- 32 2.75 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78 34 2.78 53 2.78 54 2.81 63 2.81 48 0.832 0.082 0.156- 47 2.76 42 2.76 29 2.77 32 2.77 44 2.77 30 2.77 40 2.77 46 2.77 37 2.77 54 2.80 59 2.80 52 2.80 49 0.417 0.415 0.233- 66 2.65 65 2.73 33 2.75 42 2.76 60 2.77 43 2.77 52 2.77 62 2.78 50 2.79 53 2.80 51 2.80 50 0.417 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 39 2.79 49 2.79 37 2.79 51 2.80 33 2.80 51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 57 2.79 55 2.79 50 2.80 35 2.80 49 2.80 53 2.81 34 2.84 33 2.84 52 0.666 0.164 0.236- 54 2.76 59 2.77 56 2.77 49 2.77 50 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.165 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80 51 2.81 54 0.916 0.915 0.235- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81 47 2.81 55 0.914 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.79 36 2.79 58 2.79 40 2.79 53 2.80 34 2.80 56 0.666 0.915 0.235- 55 2.75 50 2.75 52 2.77 54 2.77 64 2.77 61 2.77 38 2.80 37 2.81 40 2.81 57 0.166 0.163 0.236- 63 2.75 61 2.76 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80 39 2.80 58 0.914 0.415 0.236- 60 2.75 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 57 2.80 44 2.80 36 2.81 59 0.916 0.165 0.236- 58 2.76 54 2.77 57 2.77 52 2.77 60 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.666 0.415 0.235- 58 2.75 49 2.77 59 2.77 64 2.77 62 2.78 52 2.78 41 2.80 44 2.80 42 2.81 61 0.416 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 39 2.80 38 2.80 45 2.81 62 0.416 0.665 0.236- 61 2.76 64 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80 45 2.81 43 2.82 63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.80 47 2.81 64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.80 38 2.81 65 0.499 0.359 0.323- 69 0.99 66 1.57 67 2.41 49 2.73 66 0.411 0.521 0.316- 69 1.00 65 1.57 67 2.32 49 2.65 67 0.252 0.444 0.322- 70 1.00 68 1.58 66 2.32 65 2.41 51 2.71 68 0.088 0.541 0.320- 70 0.98 67 1.58 51 2.67 69 0.406 0.441 0.330- 65 0.99 66 1.00 70 0.163 0.443 0.316- 68 0.98 67 1.00 71 0.552 0.457 0.405- 72 0.296 0.587 0.421- 73 0.421 0.455 0.413- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552 length of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552 position of ions in fractional coordinates (direct lattice) 0.665060780 0.665770000 0.999739750 0.415231910 0.915602560 0.999682910 0.415211110 0.665800430 0.999700240 0.165109370 0.915809490 0.999551590 0.915192680 0.415655680 0.999944740 0.915095870 0.165769910 0.999694620 0.665264950 0.415620540 0.999627020 0.165154630 0.165806600 0.999988060 0.914978410 0.915889080 0.999563680 0.915031540 0.665746110 0.999788730 0.665154810 0.915679760 0.999625870 0.165076750 0.665798170 0.999681640 0.665343660 0.165566990 0.999665170 0.415242070 0.415591940 0.999685830 0.415197120 0.165584900 0.999895790 0.165111190 0.415608440 0.999909460 0.748649110 0.748755300 0.078626540 0.748742300 0.498989350 0.078637330 0.498702510 0.748883150 0.078722470 0.999083080 0.498681140 0.079092880 0.498534260 0.998853240 0.078650130 0.248433600 0.249390710 0.079202240 0.248782630 0.999077190 0.078574970 0.999256210 0.249457910 0.079025280 0.498705870 0.498926420 0.078417920 0.248631610 0.749084820 0.078418750 0.248469280 0.498795400 0.078706660 0.998727670 0.748584740 0.078501680 0.748882490 0.248898740 0.078603940 0.748534820 0.999129720 0.078571810 0.498082060 0.249104140 0.078640230 0.998520730 0.999395240 0.078440570 0.330975570 0.332332470 0.156706010 0.082395730 0.581715000 0.156684760 0.083103410 0.332841450 0.157707540 0.832065090 0.581901850 0.156390430 0.582264560 0.082205070 0.156168690 0.582459270 0.831952220 0.156226300 0.332269820 0.081605970 0.156423860 0.832318200 0.832348630 0.155946820 0.582570570 0.581485150 0.156222880 0.582930160 0.331280850 0.155744760 0.332280520 0.582643820 0.155743260 0.832955220 0.331599680 0.156168670 0.331928200 0.832293420 0.156092930 0.082068320 0.082506180 0.156188570 0.081490640 0.832955700 0.155661110 0.832335610 0.082165480 0.156325600 0.416949960 0.414755340 0.233243400 0.417052500 0.162928180 0.235287590 0.164198970 0.415205600 0.237602800 0.666250660 0.164473030 0.235678240 0.165430790 0.667593860 0.234405850 0.915591090 0.915407420 0.235376020 0.913547030 0.666967790 0.235112370 0.665866780 0.914865080 0.235419440 0.166026440 0.163082980 0.235688780 0.913741370 0.415132700 0.235666520 0.915754690 0.164751250 0.235578000 0.666275910 0.414806330 0.235381910 0.416097640 0.914386460 0.235503540 0.416266310 0.665397780 0.235517550 0.165905010 0.915018770 0.235269640 0.665393890 0.665095430 0.235565650 0.498734500 0.359207020 0.323075910 0.411456660 0.520505560 0.315603520 0.251903210 0.444326360 0.321817410 0.088395160 0.540715620 0.319570940 0.406434580 0.440950140 0.329502890 0.163102810 0.443295520 0.316023580 0.551648460 0.456660030 0.404705270 0.295693390 0.586525510 0.421308060 0.420840420 0.455124870 0.412895810 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716664 0.034716664 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000 5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000 0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552 length of vectors 11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66506078 0.66577000 0.99973975 0.41523191 0.91560256 0.99968291 0.41521111 0.66580043 0.99970024 0.16510937 0.91580949 0.99955159 0.91519268 0.41565568 0.99994474 0.91509587 0.16576991 0.99969462 0.66526495 0.41562054 0.99962702 0.16515463 0.16580660 0.99998806 0.91497841 0.91588908 0.99956368 0.91503154 0.66574611 0.99978873 0.66515481 0.91567976 0.99962587 0.16507675 0.66579817 0.99968164 0.66534366 0.16556699 0.99966517 0.41524207 0.41559194 0.99968583 0.41519712 0.16558490 0.99989579 0.16511119 0.41560844 0.99990946 0.74864911 0.74875530 0.07862654 0.74874230 0.49898935 0.07863733 0.49870251 0.74888315 0.07872247 0.99908308 0.49868114 0.07909288 0.49853426 0.99885324 0.07865013 0.24843360 0.24939071 0.07920224 0.24878263 0.99907719 0.07857497 0.99925621 0.24945791 0.07902528 0.49870587 0.49892642 0.07841792 0.24863161 0.74908482 0.07841875 0.24846928 0.49879540 0.07870666 0.99872767 0.74858474 0.07850168 0.74888249 0.24889874 0.07860394 0.74853482 0.99912972 0.07857181 0.49808206 0.24910414 0.07864023 0.99852073 0.99939524 0.07844057 0.33097557 0.33233247 0.15670601 0.08239573 0.58171500 0.15668476 0.08310341 0.33284145 0.15770754 0.83206509 0.58190185 0.15639043 0.58226456 0.08220507 0.15616869 0.58245927 0.83195222 0.15622630 0.33226982 0.08160597 0.15642386 0.83231820 0.83234863 0.15594682 0.58257057 0.58148515 0.15622288 0.58293016 0.33128085 0.15574476 0.33228052 0.58264382 0.15574326 0.83295522 0.33159968 0.15616867 0.33192820 0.83229342 0.15609293 0.08206832 0.08250618 0.15618857 0.08149064 0.83295570 0.15566111 0.83233561 0.08216548 0.15632560 0.41694996 0.41475534 0.23324340 0.41705250 0.16292818 0.23528759 0.16419897 0.41520560 0.23760280 0.66625066 0.16447303 0.23567824 0.16543079 0.66759386 0.23440585 0.91559109 0.91540742 0.23537602 0.91354703 0.66696779 0.23511237 0.66586678 0.91486508 0.23541944 0.16602644 0.16308298 0.23568878 0.91374137 0.41513270 0.23566652 0.91575469 0.16475125 0.23557800 0.66627591 0.41480633 0.23538191 0.41609764 0.91438646 0.23550354 0.41626631 0.66539778 0.23551755 0.16590501 0.91501877 0.23526964 0.66539389 0.66509543 0.23556565 0.49873450 0.35920702 0.32307591 0.41145666 0.52050556 0.31560352 0.25190321 0.44432636 0.32181741 0.08839516 0.54071562 0.31957094 0.40643458 0.44095014 0.32950289 0.16310281 0.44329552 0.31602358 0.55164846 0.45666003 0.40470527 0.29569339 0.58652551 0.42130806 0.42084042 0.45512487 0.41289581 position of ions in cartesian coordinates (Angst): 11.06412485 6.39241524 29.04484947 9.67923146 8.79119179 29.04319813 8.29423527 6.39270742 29.04370161 6.90729502 8.79317864 29.03938297 12.45081598 3.99093336 29.05080492 11.06451342 1.59164591 29.04353833 9.67969747 3.99059596 29.04157439 2.75019341 1.59199819 29.05206347 15.22145915 8.79394283 29.03973421 13.83539319 6.39218586 29.04627246 12.45052957 8.79193303 29.04154098 5.52100816 6.39268572 29.04316123 8.29441081 1.58969757 29.04268274 6.90756031 3.99032136 29.04328296 5.52116046 1.58986953 29.04938281 4.13447577 3.99047979 29.04977995 12.45088514 7.18920166 2.28429051 11.06735331 4.79106467 2.28460398 9.68046095 7.19042922 2.28707750 13.84114791 4.78810538 2.29783881 11.06429224 9.59052627 2.28497585 4.13684333 2.39453411 2.30101598 8.29656239 9.59267654 2.28279227 12.46151091 2.39517934 2.29587486 8.29487561 4.79046045 2.27822959 6.90906789 7.19236556 2.27825370 5.51980130 4.78920245 2.28661818 15.22253559 7.18756403 2.28066302 9.68254283 2.38981044 2.28363392 13.83755606 9.59318090 2.28270047 6.90308221 2.39178260 2.28468823 16.61059669 9.59573030 2.27888763 5.51176137 3.19090248 4.55268731 4.13822113 5.58535806 4.55206994 2.76644907 3.19578947 4.58178417 12.45076602 5.58715210 4.54351895 6.91120853 0.78929502 4.53707687 11.06955298 7.98801996 4.53875058 4.13622081 0.78354273 4.54449017 13.84191139 7.99182611 4.53063101 9.68233532 5.58315114 4.53865122 8.29932706 3.18080532 4.52476068 6.91381763 5.59427615 4.52471710 11.07309728 3.18386657 4.53707629 8.29383154 7.99129601 4.53487586 1.36725211 0.79218613 4.53765443 5.52092671 7.99765491 4.52233044 9.68350174 0.78891489 4.54163548 6.92185786 3.98228871 6.77628297 5.52700348 1.56436094 6.83567162 4.12212895 3.98661190 6.90293405 8.29840232 1.57919387 6.84702094 5.53488768 6.40992710 6.81005494 15.22558182 8.78931815 6.83824072 13.82570690 6.40391587 6.83058105 12.45390697 8.78411085 6.83950218 2.74476083 1.56584726 6.84732715 12.43182633 3.98591195 6.84668045 11.06617080 1.58186521 6.84410873 9.68639235 3.98277830 6.83841184 9.68208833 8.77951536 6.84194549 8.30370210 6.38884136 6.84235251 6.91173289 8.78558651 6.83515013 11.06407856 6.38593833 6.84374993 7.52066554 3.44893947 9.38613391 7.44717524 4.99765336 9.16904297 5.25592655 4.26621595 9.34957146 3.97745821 5.19170099 9.28430609 6.95048446 4.23379905 9.57285318 4.26569100 4.25631831 9.18124673 8.64754319 4.38463814 11.75766358 6.52969774 5.63154634 12.24001465 7.18877747 4.36989825 11.99561851 -------------------------------------------------------------------------------------------------------- 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 4717 (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) : 0.4214591E+04 (-0.2538119E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14400.521484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010921 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64128171 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -400391.72284951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.43716998 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00038376 eigenvalues EBANDS = 2461.00144408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4214.59149775 eV energy without entropy = 4214.59111399 energy(sigma->0) = 4214.59136983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4320474E+04 (-0.3924582E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14400.521484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010921 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64128171 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -400391.72284951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.43716998 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00330011 eigenvalues EBANDS = -1859.47575656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.88278655 eV energy without entropy = -105.88608665 energy(sigma->0) = -105.88388658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3213514E+03 (-0.3005121E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14400.521484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010921 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64128171 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -400391.72284951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.43716998 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01473999 eigenvalues EBANDS = -2180.83860684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.23419694 eV energy without entropy = -427.24893693 energy(sigma->0) = -427.23911027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) :-0.8505557E+01 (-0.8402769E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14400.521484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010921 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64128171 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -400391.72284951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.43716998 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01439826 eigenvalues EBANDS = -2189.34382166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.73975349 eV energy without entropy = -435.75415175 energy(sigma->0) = -435.74455291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.2885975E+00 (-0.2878327E+00) number of electron 674.0000007 magnetization 69.8768585 augmentation part 188.3440487 magnetization 53.6274101 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14400.521484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99403E+01 rms(broyden)= 0.99399E+01 rms(prec ) = 0.10016E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64128171 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -400391.72284951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.43716998 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01446566 eigenvalues EBANDS = -2189.63248656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.02835099 eV energy without entropy = -436.04281665 energy(sigma->0) = -436.03317287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9708 total energy-change (2. order) : 0.4728544E+02 (-0.1085318E+02) number of electron 674.0000008 magnetization 67.2141770 augmentation part 199.6539248 magnetization 50.4759353 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.822949 electrons x Angstroem Tr[quadrupol] -14387.514369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019813 eV added-field ion interaction 41.686819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72818E+01 rms(broyden)= 0.72809E+01 rms(prec ) = 0.78015E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8773 0.8773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.31920862 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399529.67105902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14122389 PAW double counting = 52061.95402797 -50353.90223737 entropy T*S EENTRO = 0.01442793 eigenvalues EBANDS = -2960.98064736 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.74291131 eV energy without entropy = -388.75733924 energy(sigma->0) = -388.74772062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11326 total energy-change (2. order) :-0.4006069E+03 (-0.4132673E+02) number of electron 674.0000007 magnetization 65.7131523 augmentation part 181.5027525 magnetization 46.6300297 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.653127 electrons x Angstroem Tr[quadrupol] -14392.053517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.294971 eV added-field ion interaction -475.970597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14500E+02 rms(broyden)= 0.14499E+02 rms(prec ) = 0.19600E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5988 1.0416 0.1560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 876.38663434 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -400476.89760023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.59337743 PAW double counting = 55855.68955133 -54179.14080912 entropy T*S EENTRO = -0.01107696 eigenvalues EBANDS = -1854.35201680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -789.34979599 eV energy without entropy = -789.33871903 energy(sigma->0) = -789.34610367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10051 total energy-change (2. order) : 0.2922949E+03 (-0.1175147E+02) number of electron 674.0000008 magnetization 62.7539354 augmentation part 195.9150109 magnetization 50.7715951 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.449533 electrons x Angstroem Tr[quadrupol] -14406.722690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.175540 eV added-field ion interaction 131.390657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89952E+01 rms(broyden)= 0.89949E+01 rms(prec ) = 0.10261E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6312 1.4000 0.3450 0.1487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1484.86732015 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -400164.85104388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.26008863 PAW double counting = 57719.29865204 -56066.58125431 entropy T*S EENTRO = -0.00108192 eigenvalues EBANDS = -2458.42967526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.05485052 eV energy without entropy = -497.05376860 energy(sigma->0) = -497.05448988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10202 total energy-change (2. order) : 0.9569309E+02 (-0.6971056E+01) number of electron 674.0000008 magnetization 60.2911755 augmentation part 201.2326004 magnetization 48.2905901 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.184699 electrons x Angstroem Tr[quadrupol] -14379.442301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000998 eV added-field ion interaction 10.458161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51577E+01 rms(broyden)= 0.51575E+01 rms(prec ) = 0.65836E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7128 1.7711 0.5712 0.3891 0.1200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.10936505 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399477.04768900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.44220913 PAW double counting = 60623.27314398 -59002.40188797 entropy T*S EENTRO = 0.01248738 eigenvalues EBANDS = -2903.13153482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.36176221 eV energy without entropy = -401.37424959 energy(sigma->0) = -401.36592467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10191 total energy-change (2. order) : 0.4718680E+01 (-0.4246817E+01) number of electron 674.0000008 magnetization 58.7486477 augmentation part 200.3785742 magnetization 43.6822727 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.932642 electrons x Angstroem Tr[quadrupol] -14398.858372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.109273 eV added-field ion interaction -86.366214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47749E+01 rms(broyden)= 0.47747E+01 rms(prec ) = 0.66238E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6801 1.9256 0.6209 0.1238 0.3651 0.3651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1267.17671610 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399969.58364209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.35622990 PAW double counting = 61381.57167081 -59756.19704617 entropy T*S EENTRO = -0.02990679 eigenvalues EBANDS = -2316.31924761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.64308183 eV energy without entropy = -396.61317504 energy(sigma->0) = -396.63311290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10197 total energy-change (2. order) : 0.1554202E+02 (-0.2112425E+01) number of electron 674.0000008 magnetization 57.1155673 augmentation part 199.8547179 magnetization 41.1617965 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.539179 electrons x Angstroem Tr[quadrupol] -14412.913705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008505 eV added-field ion interaction -19.268764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39941E+01 rms(broyden)= 0.39938E+01 rms(prec ) = 0.50479E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6665 2.1781 0.6760 0.4022 0.4022 0.1255 0.2152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.37493331 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -400229.25408047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.66744285 PAW double counting = 61859.83957669 -60235.77855215 entropy T*S EENTRO = -0.01121473 eigenvalues EBANDS = -2109.32131205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.10106252 eV energy without entropy = -381.08984779 energy(sigma->0) = -381.09732428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10007 total energy-change (2. order) : 0.6081343E+01 (-0.7714670E+00) number of electron 674.0000008 magnetization 56.0400559 augmentation part 200.7262562 magnetization 40.4424100 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.442846 electrons x Angstroem Tr[quadrupol] -14403.093955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005737 eV added-field ion interaction 17.147378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25340E+01 rms(broyden)= 0.25330E+01 rms(prec ) = 0.31366E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6378 2.0840 0.6340 0.6340 0.3731 0.3731 0.1249 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.79384331 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -400007.50770601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.55664508 PAW double counting = 62512.60891544 -60896.83310211 entropy T*S EENTRO = -0.00860689 eigenvalues EBANDS = -2350.01185242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.01971959 eV energy without entropy = -375.01111269 energy(sigma->0) = -375.01685062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10141 total energy-change (2. order) : 0.2054832E+00 (-0.2774922E+00) number of electron 674.0000008 magnetization 55.3940256 augmentation part 200.9509631 magnetization 39.3657433 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.647778 electrons x Angstroem Tr[quadrupol] -14398.520103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012276 eV added-field ion interaction 21.217072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21185E+01 rms(broyden)= 0.21185E+01 rms(prec ) = 0.26705E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5943 2.0851 0.5856 0.5856 0.4001 0.4001 0.1250 0.3513 0.2215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.85699819 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399910.95247266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.23477680 PAW double counting = 62220.04617688 -60601.64910050 entropy T*S EENTRO = -0.00292578 eigenvalues EBANDS = -2452.72983330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.81423635 eV energy without entropy = -374.81131057 energy(sigma->0) = -374.81326109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10113 total energy-change (2. order) : 0.2342546E+00 (-0.1096744E+00) number of electron 674.0000008 magnetization 53.8243255 augmentation part 200.9732528 magnetization 37.9404778 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.695510 electrons x Angstroem Tr[quadrupol] -14396.034685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014152 eV added-field ion interaction 26.930778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13895E+01 rms(broyden)= 0.13894E+01 rms(prec ) = 0.16143E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6310 2.1190 0.8228 0.8228 0.5733 0.3865 0.3865 0.1250 0.2408 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.56882881 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399856.19795180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.47871214 PAW double counting = 62192.55947034 -60573.89793030 entropy T*S EENTRO = -0.01310755 eigenvalues EBANDS = -2511.46014738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.57998171 eV energy without entropy = -374.56687416 energy(sigma->0) = -374.57561253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10505 total energy-change (2. order) :-0.4603234E+01 (-0.1300034E+00) number of electron 674.0000008 magnetization 51.5108913 augmentation part 201.1109717 magnetization 35.6974061 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.783978 electrons x Angstroem Tr[quadrupol] -14390.281934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017981 eV added-field ion interaction 28.017238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13323E+01 rms(broyden)= 0.13322E+01 rms(prec ) = 0.15248E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6339 2.0421 0.9781 0.9781 0.5234 0.5234 0.3644 0.3644 0.1250 0.2290 0.2112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.65145918 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399755.18953798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.76838634 PAW double counting = 62242.10774868 -60624.18317748 entropy T*S EENTRO = -0.00839578 eigenvalues EBANDS = -2613.71184311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.18321613 eV energy without entropy = -379.17482035 energy(sigma->0) = -379.18041754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10721 total energy-change (2. order) :-0.5779906E+01 (-0.1432193E+00) number of electron 674.0000008 magnetization 49.4528058 augmentation part 200.8611932 magnetization 34.4708266 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.934257 electrons x Angstroem Tr[quadrupol] -14389.764145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025535 eV added-field ion interaction 58.475137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14786E+01 rms(broyden)= 0.14785E+01 rms(prec ) = 0.18136E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6354 1.5340 1.5340 0.8921 0.7104 0.7104 0.3590 0.3590 0.1250 0.3291 0.2424 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1412.10180415 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399751.57613044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.71720449 PAW double counting = 62172.93125385 -60553.25087275 entropy T*S EENTRO = -0.02302846 eigenvalues EBANDS = -2652.24549674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.96312188 eV energy without entropy = -384.94009341 energy(sigma->0) = -384.95544572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10677 total energy-change (2. order) :-0.2846465E+01 (-0.1178210E+00) number of electron 674.0000008 magnetization 47.3608318 augmentation part 200.4845444 magnetization 32.1029697 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.859694 electrons x Angstroem Tr[quadrupol] -14391.305938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021622 eV added-field ion interaction 40.983179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99505E+00 rms(broyden)= 0.99502E+00 rms(prec ) = 0.11898E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6630 1.8417 1.8417 0.8049 0.6997 0.6997 0.5700 0.3561 0.3561 0.1250 0.2476 0.2229 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.61375957 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399806.88671772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.76480469 PAW double counting = 62049.26202921 -60427.06108863 entropy T*S EENTRO = -0.01170110 eigenvalues EBANDS = -2582.87281670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.80958665 eV energy without entropy = -387.79788555 energy(sigma->0) = -387.80568628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10622 total energy-change (2. order) :-0.3534185E+01 (-0.7910135E-01) number of electron 674.0000008 magnetization 44.4972480 augmentation part 200.3379814 magnetization 29.9203153 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.906889 electrons x Angstroem Tr[quadrupol] -14392.708780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024061 eV added-field ion interaction 59.467983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70496E+00 rms(broyden)= 0.70494E+00 rms(prec ) = 0.77861E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6724 1.9749 1.9749 0.9131 0.6732 0.6732 0.6567 0.3725 0.3725 0.3453 0.1250 0.2465 0.2256 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.09612413 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399828.89720383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.10612662 PAW double counting = 62023.51477186 -60400.75560118 entropy T*S EENTRO = -0.00993748 eigenvalues EBANDS = -2580.78019580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.34377166 eV energy without entropy = -391.33383418 energy(sigma->0) = -391.34045917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10980 total energy-change (2. order) :-0.3510832E+01 (-0.7549375E-01) number of electron 674.0000008 magnetization 40.4920411 augmentation part 200.4093561 magnetization 26.7837177 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.996323 electrons x Angstroem Tr[quadrupol] -14392.333935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029041 eV added-field ion interaction 71.277822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64626E+00 rms(broyden)= 0.64625E+00 rms(prec ) = 0.71863E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7183 2.1619 2.1619 0.9324 0.9324 0.7373 0.7373 0.5523 0.3663 0.3663 0.1250 0.3232 0.2439 0.2262 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.90098328 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399807.50810386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.59202244 PAW double counting = 62042.03958332 -60420.09048134 entropy T*S EENTRO = -0.01336464 eigenvalues EBANDS = -2614.15738666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.85460344 eV energy without entropy = -394.84123880 energy(sigma->0) = -394.85014856 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11789 total energy-change (2. order) :-0.3783695E+01 (-0.1341524E+00) number of electron 674.0000008 magnetization 36.8036360 augmentation part 200.5042601 magnetization 24.5332071 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 1.048337 electrons x Angstroem Tr[quadrupol] -14391.673483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032152 eV added-field ion interaction 71.871098 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68662E+00 rms(broyden)= 0.68661E+00 rms(prec ) = 0.76959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7439 2.6125 2.1038 1.1166 1.1166 0.7228 0.7228 0.4714 0.4714 0.3634 0.3634 0.1250 0.3156 0.2415 0.2236 0.1887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1425.49114846 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399786.29435901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.09287198 PAW double counting = 62009.11314013 -60387.69252332 entropy T*S EENTRO = -0.01598193 eigenvalues EBANDS = -2636.71473861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.63829829 eV energy without entropy = -398.62231636 energy(sigma->0) = -398.63297098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11701 total energy-change (2. order) :-0.3016379E+01 (-0.1121518E+00) number of electron 674.0000008 magnetization 33.7623580 augmentation part 200.4560200 magnetization 22.8280808 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 1.024899 electrons x Angstroem Tr[quadrupol] -14391.770389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030731 eV added-field ion interaction 64.148436 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65878E+00 rms(broyden)= 0.65877E+00 rms(prec ) = 0.73983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7808 3.1906 2.1081 1.2760 1.2760 0.6928 0.6928 0.5798 0.5798 0.3637 0.3637 0.1250 0.3419 0.1890 0.2244 0.2445 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.76990793 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399788.46534519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.08231214 PAW double counting = 61952.46654863 -60330.98887907 entropy T*S EENTRO = -0.01605077 eigenvalues EBANDS = -2627.88531454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.65467685 eV energy without entropy = -401.63862608 energy(sigma->0) = -401.64932659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11566 total energy-change (2. order) :-0.2801933E+01 (-0.7671410E-01) number of electron 674.0000008 magnetization 28.1283427 augmentation part 200.3330593 magnetization 18.2368796 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.915301 electrons x Angstroem Tr[quadrupol] -14392.230834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024510 eV added-field ion interaction 49.095880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67197E+00 rms(broyden)= 0.67197E+00 rms(prec ) = 0.78272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8699 4.6653 2.1610 1.4156 1.4156 0.6962 0.6962 0.6557 0.6557 0.3649 0.3649 0.4093 0.1250 0.2961 0.2465 0.2248 0.1888 0.2061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.72357237 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399803.37609878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.06622125 PAW double counting = 61889.37615433 -60267.56179526 entropy T*S EENTRO = -0.01649064 eigenvalues EBANDS = -2599.05031729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.45661000 eV energy without entropy = -404.44011936 energy(sigma->0) = -404.45111312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12789 total energy-change (2. order) :-0.4221765E+01 (-0.1882966E+00) number of electron 674.0000008 magnetization 25.0743848 augmentation part 200.1132537 magnetization 17.7128159 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.666676 electrons x Angstroem Tr[quadrupol] -14394.234114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013003 eV added-field ion interaction 33.770766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78673E+00 rms(broyden)= 0.78672E+00 rms(prec ) = 0.96595E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8795 5.2495 2.2621 1.4512 1.4512 0.7013 0.7013 0.6652 0.6652 0.4460 0.3643 0.3643 0.1250 0.2817 0.2817 0.2321 0.2245 0.1886 0.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.40996569 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399841.84687642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.00084467 PAW double counting = 61768.38253991 -60145.97668248 entropy T*S EENTRO = -0.02550198 eigenvalues EBANDS = -2547.00480877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.67837535 eV energy without entropy = -408.65287338 energy(sigma->0) = -408.66987470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11537 total energy-change (2. order) :-0.1243228E+01 (-0.4862064E-01) number of electron 674.0000008 magnetization 24.3257600 augmentation part 200.0246985 magnetization 18.3484177 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.567430 electrons x Angstroem Tr[quadrupol] -14396.918175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009420 eV added-field ion interaction 49.059456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71169E+00 rms(broyden)= 0.71168E+00 rms(prec ) = 0.86049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8340 5.2373 2.2588 1.4502 1.4502 0.7012 0.7012 0.6654 0.6654 0.4474 0.3643 0.3643 0.1250 0.2833 0.2833 0.2334 0.2245 0.1885 0.1785 0.0241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.70223850 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399871.19854881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.00730092 PAW double counting = 61694.16922288 -60071.44468710 entropy T*S EENTRO = -0.02096408 eigenvalues EBANDS = -2533.51830972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.92160338 eV energy without entropy = -409.90063930 energy(sigma->0) = -409.91461536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10538 total energy-change (2. order) :-0.3736073E+00 (-0.4862723E-02) number of electron 674.0000008 magnetization 23.4321999 augmentation part 200.0110301 magnetization 17.7812089 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.554496 electrons x Angstroem Tr[quadrupol] -14397.885876 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008995 eV added-field ion interaction 56.213285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67326E+00 rms(broyden)= 0.67326E+00 rms(prec ) = 0.80382E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8235 5.2748 2.2597 1.4522 1.4522 0.6984 0.6984 0.6637 0.6637 0.4351 0.3645 0.3645 0.3099 0.3099 0.1250 0.2952 0.2684 0.2358 0.2245 0.1885 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.85649185 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399879.09476325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.65923661 PAW double counting = 61677.11141258 -60054.32900528 entropy T*S EENTRO = -0.02117297 eigenvalues EBANDS = -2532.85955428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.29521071 eV energy without entropy = -410.27403774 energy(sigma->0) = -410.28815305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10714 total energy-change (2. order) :-0.4901691E+00 (-0.4091553E-02) number of electron 674.0000008 magnetization 22.8523181 augmentation part 199.9943523 magnetization 17.6546322 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.518904 electrons x Angstroem Tr[quadrupol] -14398.431041 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007877 eV added-field ion interaction 57.249741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68783E+00 rms(broyden)= 0.68783E+00 rms(prec ) = 0.82247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7935 5.2556 2.2582 1.4508 1.4508 0.6993 0.6993 0.6640 0.6640 0.2477 0.3645 0.3645 0.4340 0.2948 0.2948 0.1250 0.2956 0.2652 0.2245 0.2357 0.1885 0.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.89406578 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399887.19244654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.23125357 PAW double counting = 61662.52682625 -60039.73336177 entropy T*S EENTRO = -0.01874475 eigenvalues EBANDS = -2525.87511640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.78537985 eV energy without entropy = -410.76663510 energy(sigma->0) = -410.77913160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10474 total energy-change (2. order) :-0.1446670E+00 (-0.1409963E-02) number of electron 674.0000008 magnetization 23.2183407 augmentation part 199.9897740 magnetization 18.2926540 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.490473 electrons x Angstroem Tr[quadrupol] -14398.705442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007038 eV added-field ion interaction 55.576356 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69927E+00 rms(broyden)= 0.69927E+00 rms(prec ) = 0.84140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8181 5.1636 2.2454 1.1681 1.4437 1.4437 0.7033 0.7033 0.6651 0.6651 0.4851 0.4851 0.3646 0.3646 0.4167 0.1250 0.2988 0.2614 0.2373 0.2246 0.1884 0.1866 0.1593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.22152055 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399891.49114941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.12071109 PAW double counting = 61653.92694613 -60031.13334789 entropy T*S EENTRO = -0.01681437 eigenvalues EBANDS = -2519.94005696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.93004684 eV energy without entropy = -410.91323247 energy(sigma->0) = -410.92444205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10131 total energy-change (2. order) : 0.1977037E+00 (-0.2904829E-03) number of electron 674.0000008 magnetization 24.0212347 augmentation part 199.9930068 magnetization 18.9178365 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.516548 electrons x Angstroem Tr[quadrupol] -14398.672879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007806 eV added-field ion interaction 60.072182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68967E+00 rms(broyden)= 0.68967E+00 rms(prec ) = 0.82662E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8193 5.1582 2.2500 1.6040 1.4430 1.4430 0.6986 0.6986 0.6667 0.6667 0.5687 0.5687 0.4283 0.3645 0.3645 0.1250 0.2917 0.2774 0.2327 0.2245 0.2011 0.2011 0.1886 0.1793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.71657828 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399888.96425135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.30362533 PAW double counting = 61658.80772663 -60036.01868321 entropy T*S EENTRO = -0.01798682 eigenvalues EBANDS = -2526.94149603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.73234317 eV energy without entropy = -410.71435634 energy(sigma->0) = -410.72634756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) : 0.1143030E+00 (-0.8669523E-03) number of electron 674.0000008 magnetization 28.2369228 augmentation part 200.0074431 magnetization 22.7186831 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.544855 electrons x Angstroem Tr[quadrupol] -14398.225612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008685 eV added-field ion interaction 63.364167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71739E+00 rms(broyden)= 0.71739E+00 rms(prec ) = 0.87340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9968 5.4673 4.9472 2.3295 1.4545 1.4545 0.9420 0.9420 0.7060 0.7060 0.6621 0.6621 0.4772 0.3640 0.3640 0.3780 0.3780 0.1250 0.3009 0.2499 0.2405 0.2248 0.1891 0.1891 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1417.00768444 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399881.61326441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.46185214 PAW double counting = 61663.87470884 -60041.07904114 entropy T*S EENTRO = -0.01831954 eigenvalues EBANDS = -2537.63380448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.61804014 eV energy without entropy = -410.59972059 energy(sigma->0) = -410.61193362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16100 total energy-change (2. order) : 0.7964764E+00 (-0.1708484E-01) number of electron 674.0000008 magnetization 32.0425056 augmentation part 200.0410521 magnetization 24.3482779 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.680403 electrons x Angstroem Tr[quadrupol] -14396.288407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013544 eV added-field ion interaction 79.127744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79502E+00 rms(broyden)= 0.79501E+00 rms(prec ) = 0.99653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1514 8.9394 5.6719 2.3800 1.4702 1.4702 1.0339 1.0339 0.7070 0.7070 0.6621 0.6621 0.4928 0.4928 0.3642 0.3642 0.3861 0.1250 0.3011 0.2642 0.2421 0.2421 0.2247 0.1892 0.1892 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.76640270 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399852.58696938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.64886995 PAW double counting = 61674.19000243 -60051.23808758 entropy T*S EENTRO = -0.02082657 eigenvalues EBANDS = -2582.96309932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.82156374 eV energy without entropy = -409.80073717 energy(sigma->0) = -409.81462155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15496 total energy-change (2. order) : 0.7359542E+00 (-0.1021091E-01) number of electron 674.0000008 magnetization 31.1939243 augmentation part 200.0258571 magnetization 21.8529752 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.804333 electrons x Angstroem Tr[quadrupol] -14395.126122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018927 eV added-field ion interaction 93.540204 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77793E+00 rms(broyden)= 0.77793E+00 rms(prec ) = 0.95625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1086 8.9740 5.6684 2.3803 1.4703 1.4703 1.0344 1.0344 0.7070 0.7070 0.6623 0.6623 0.4925 0.4925 0.3642 0.3642 0.3862 0.1250 0.3010 0.2642 0.2421 0.2421 0.2247 0.1892 0.1892 0.1697 0.0049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1447.17347904 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399836.70826227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.67966079 PAW double counting = 61700.20673358 -60077.13343060 entropy T*S EENTRO = -0.01295011 eigenvalues EBANDS = -2613.67298401 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.08560956 eV energy without entropy = -409.07265946 energy(sigma->0) = -409.08129286 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10749 total energy-change (2. order) :-0.5510723E+00 (-0.4999239E-03) number of electron 674.0000008 magnetization 20.3557720 augmentation part 200.0265629 magnetization 11.3109023 DIPCOR: dipole corrections for dipol direction 3 min pos 283, dipolmoment 0.000000 0.000000 0.787663 electrons x Angstroem Tr[quadrupol] -14395.545651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018151 eV added-field ion interaction 93.951679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77599E+00 rms(broyden)= 0.77599E+00 rms(prec ) = 0.95669E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0363 7.4079 3.0395 3.0395 2.2815 1.4879 1.4879 1.0404 1.0404 0.7093 0.7093 0.6274 0.6274 0.5966 0.5966 0.3642 0.3642 0.3708 0.1250 0.3020 0.3020 0.2461 0.2431 0.2248 0.1890 0.1890 0.1996 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1447.58573056 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399840.35542629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.07829350 PAW double counting = 61691.37778120 -60068.30302427 entropy T*S EENTRO = -0.01471362 eigenvalues EBANDS = -2610.38746700 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.63668189 eV energy without entropy = -409.62196827 energy(sigma->0) = -409.63177735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17711 total energy-change (2. order) :-0.2738235E+01 (-0.7457581E-01) number of electron 674.0000008 magnetization 8.6455550 augmentation part 199.9722398 magnetization 4.1264293 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.197632 electrons x Angstroem Tr[quadrupol] -14398.546336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001143 eV added-field ion interaction 12.959426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96570E+00 rms(broyden)= 0.96567E+00 rms(prec ) = 0.12246E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1355 9.1092 3.9332 3.9332 2.2521 1.5091 1.5091 1.0456 1.0456 0.7092 0.7092 0.6061 0.6061 0.6215 0.6215 0.3642 0.3642 0.3897 0.1250 0.3152 0.3152 0.2537 0.2537 0.2404 0.2248 0.1697 0.1893 0.1893 0.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.61048608 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399912.98545332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.41005168 PAW double counting = 61596.65519055 -59973.69798278 entropy T*S EENTRO = -0.00319198 eigenvalues EBANDS = -2456.74616147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.37491723 eV energy without entropy = -412.37172525 energy(sigma->0) = -412.37385324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17675 total energy-change (2. order) :-0.9289576E+00 (-0.5609499E-01) number of electron 674.0000008 magnetization 2.5499851 augmentation part 199.8821933 magnetization 1.1285019 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.118572 electrons x Angstroem Tr[quadrupol] -14404.636454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000411 eV added-field ion interaction -10.251626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54506E+00 rms(broyden)= 0.54503E+00 rms(prec ) = 0.63222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1661 11.1161 3.8426 3.8426 2.2404 1.5242 1.5242 0.9898 0.9898 0.7093 0.7093 0.6290 0.6290 0.5483 0.5483 0.3641 0.3641 0.4285 0.1250 0.3366 0.3366 0.2900 0.2785 0.2459 0.2435 0.2248 0.1697 0.1895 0.1895 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.40016527 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -400001.62987980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11761759 PAW double counting = 61516.81729201 -59893.76863780 entropy T*S EENTRO = 0.01317163 eigenvalues EBANDS = -2344.63574771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.30387479 eV energy without entropy = -413.31704641 energy(sigma->0) = -413.30826533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16528 total energy-change (2. order) :-0.1927821E+01 (-0.2173896E-01) number of electron 674.0000008 magnetization 5.4455386 augmentation part 199.8844149 magnetization 5.2692324 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.394346 electrons x Angstroem Tr[quadrupol] -14408.093780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004549 eV added-field ion interaction -22.328935 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46879E+00 rms(broyden)= 0.46878E+00 rms(prec ) = 0.51970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1296 11.0337 3.5761 3.5761 2.2021 1.5601 1.5601 0.8730 0.8730 0.7075 0.7075 0.6677 0.6677 0.6625 0.5730 0.5730 0.5217 0.3642 0.3642 0.3723 0.1250 0.3152 0.3076 0.2510 0.2510 0.2409 0.2248 0.1697 0.1893 0.1893 0.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.31871799 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -400043.53289063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.16714199 PAW double counting = 61476.47730145 -59853.43132300 entropy T*S EENTRO = 0.00427827 eigenvalues EBANDS = -2290.61706567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.23169557 eV energy without entropy = -415.23597385 energy(sigma->0) = -415.23312167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14647 total energy-change (2. order) :-0.2778387E+00 (-0.4855559E-02) number of electron 674.0000008 magnetization 7.9522025 augmentation part 199.8889733 magnetization 7.2642692 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.346338 electrons x Angstroem Tr[quadrupol] -14407.305917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003509 eV added-field ion interaction -14.443883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36891E+00 rms(broyden)= 0.36891E+00 rms(prec ) = 0.42625E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1718 12.1584 3.6346 3.6346 2.0659 1.6500 1.6500 1.0549 1.0549 0.8444 0.8444 0.7104 0.7104 0.6416 0.6416 0.5860 0.5860 0.3642 0.3642 0.3826 0.1250 0.3346 0.3114 0.2881 0.2248 0.2471 0.2428 0.2365 0.1697 0.1892 0.1892 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.20481017 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -400030.49830668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.85059181 PAW double counting = 61520.96725650 -59898.15673676 entropy T*S EENTRO = 0.00503755 eigenvalues EBANDS = -2311.26433095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.50953432 eV energy without entropy = -415.51457187 energy(sigma->0) = -415.51121350 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16128 total energy-change (2. order) :-0.2196134E+00 (-0.1209850E-01) number of electron 674.0000008 magnetization 3.8371229 augmentation part 199.9118770 magnetization 2.6612402 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.295832 electrons x Angstroem Tr[quadrupol] -14407.238650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002560 eV added-field ion interaction -10.572239 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36532E+00 rms(broyden)= 0.36530E+00 rms(prec ) = 0.39116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2306 14.5971 3.6436 3.6436 1.8885 1.7753 1.7753 1.0910 1.0910 0.9679 0.9679 0.7098 0.7098 0.6154 0.6154 0.5705 0.5705 0.3641 0.3641 0.4293 0.3612 0.1250 0.3171 0.3007 0.2513 0.2513 0.2413 0.2248 0.1697 0.1893 0.1893 0.1879 0.1795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.07740322 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -400021.40256562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.53427378 PAW double counting = 61595.28041185 -59972.98582295 entropy T*S EENTRO = 0.00596641 eigenvalues EBANDS = -2323.62095840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72914769 eV energy without entropy = -415.73511410 energy(sigma->0) = -415.73113649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15886 total energy-change (2. order) :-0.6378637E+00 (-0.1037211E-01) number of electron 674.0000008 magnetization 0.7968690 augmentation part 199.9431044 magnetization 0.4531304 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.429450 electrons x Angstroem Tr[quadrupol] -14409.672039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005396 eV added-field ion interaction -28.160557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30495E+00 rms(broyden)= 0.30494E+00 rms(prec ) = 0.39425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2913 17.2510 3.5028 3.5028 1.9822 1.9822 1.6889 1.0452 1.0452 1.0552 1.0552 0.7088 0.7088 0.6237 0.6237 0.5792 0.5792 0.5763 0.3642 0.3642 0.4119 0.1250 0.3547 0.3102 0.3015 0.2501 0.2501 0.2412 0.2248 0.1893 0.1893 0.1879 0.1697 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.48624943 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -400046.15726531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.80655369 PAW double counting = 61609.61836443 -59987.68948982 entropy T*S EENTRO = 0.00549949 eigenvalues EBANDS = -2280.81906729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36701136 eV energy without entropy = -416.37251085 energy(sigma->0) = -416.36884452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14828 total energy-change (2. order) : 0.2043815E+00 (-0.4918673E-02) number of electron 674.0000008 magnetization 0.6222098 augmentation part 199.9818236 magnetization 0.8977922 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.547816 electrons x Angstroem Tr[quadrupol] -14410.679966 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008780 eV added-field ion interaction -42.460174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30489E+00 rms(broyden)= 0.30489E+00 rms(prec ) = 0.38245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3118 18.5067 3.4729 3.4729 2.1605 2.1605 1.5610 1.0327 1.0327 1.0971 1.0971 0.7104 0.7104 0.6590 0.6590 0.6112 0.6112 0.6240 0.3642 0.3642 0.4129 0.1250 0.3526 0.3221 0.3221 0.2896 0.2495 0.2495 0.2415 0.2248 0.1893 0.1893 0.1879 0.1697 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.18324905 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -400055.98913700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90587215 PAW double counting = 61597.76426961 -59976.00195957 entropy T*S EENTRO = 0.00402666 eigenvalues EBANDS = -2256.41109474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16262982 eV energy without entropy = -416.16665648 energy(sigma->0) = -416.16397204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13653 total energy-change (2. order) :-0.1429570E+00 (-0.3001485E-02) number of electron 674.0000008 magnetization 1.3331629 augmentation part 200.0086666 magnetization 1.6005148 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.584450 electrons x Angstroem Tr[quadrupol] -14410.279363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009993 eV added-field ion interaction -48.787240 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21093E+00 rms(broyden)= 0.21093E+00 rms(prec ) = 0.24784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3516 19.9869 3.4537 3.4537 2.4198 2.4198 1.4193 1.2578 1.2578 0.9976 0.9976 0.7112 0.7112 0.7469 0.7469 0.6431 0.5852 0.5852 0.4830 0.4830 0.3642 0.3642 0.3627 0.1250 0.3165 0.3021 0.2248 0.2513 0.2513 0.2427 0.2392 0.1893 0.1893 0.1879 0.1697 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.85496888 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -400044.65512081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.61198817 PAW double counting = 61609.14437777 -59987.56583705 entropy T*S EENTRO = 0.00522444 eigenvalues EBANDS = -2261.08333226 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.30558683 eV energy without entropy = -416.31081127 energy(sigma->0) = -416.30732831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13089 total energy-change (2. order) :-0.4199668E+00 (-0.1980146E-02) number of electron 674.0000008 magnetization 1.4454757 augmentation part 200.0351756 magnetization 1.5339022 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.552799 electrons x Angstroem Tr[quadrupol] -14409.464550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008940 eV added-field ion interaction -46.145154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16716E+00 rms(broyden)= 0.16716E+00 rms(prec ) = 0.19480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3389 20.3827 3.4540 3.4540 2.4464 2.4464 1.4321 1.3115 1.3115 1.0082 1.0082 0.7107 0.7107 0.7482 0.7482 0.5936 0.5936 0.6072 0.4868 0.4868 0.3642 0.3642 0.3792 0.1250 0.3211 0.3211 0.2928 0.2491 0.2491 0.2410 0.2244 0.2258 0.1893 0.1893 0.1879 0.1697 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.49810842 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -400021.87633378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07065639 PAW double counting = 61629.85388208 -60008.40342962 entropy T*S EENTRO = 0.00268158 eigenvalues EBANDS = -2286.25326272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72555363 eV energy without entropy = -416.72823521 energy(sigma->0) = -416.72644749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11010 total energy-change (2. order) :-0.1226837E+00 (-0.4966860E-03) number of electron 674.0000008 magnetization 1.0243625 augmentation part 200.0442567 magnetization 1.0608614 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.523239 electrons x Angstroem Tr[quadrupol] -14409.050361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008010 eV added-field ion interaction -43.677592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14775E+00 rms(broyden)= 0.14775E+00 rms(prec ) = 0.17518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3351 20.9691 3.4082 3.4082 2.4570 2.4570 1.4830 1.3485 1.3485 1.0312 1.0312 0.7095 0.7095 0.7442 0.7442 0.6553 0.6553 0.5847 0.5419 0.5419 0.3642 0.3642 0.4366 0.3543 0.1250 0.3181 0.3008 0.2589 0.2248 0.2465 0.2465 0.2397 0.1898 0.1898 0.1889 0.1879 0.1697 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.96660101 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -400010.47208761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90086427 PAW double counting = 61630.76325790 -60009.30493651 entropy T*S EENTRO = 0.00332158 eigenvalues EBANDS = -2300.08740200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84823733 eV energy without entropy = -416.85155891 energy(sigma->0) = -416.84934452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10670 total energy-change (2. order) :-0.8086618E-01 (-0.3976804E-03) number of electron 674.0000008 magnetization 0.8390784 augmentation part 200.0608802 magnetization 0.9375529 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.496749 electrons x Angstroem Tr[quadrupol] -14408.723911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007219 eV added-field ion interaction -41.466361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13967E+00 rms(broyden)= 0.13967E+00 rms(prec ) = 0.16864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3434 21.5883 3.3524 3.3524 2.4861 2.4861 1.7028 1.3961 1.3961 1.0340 1.0340 0.8832 0.8832 0.7097 0.7097 0.7112 0.7112 0.5606 0.5606 0.5764 0.4663 0.3642 0.3642 0.3624 0.3472 0.1250 0.3146 0.2982 0.2504 0.2504 0.2248 0.2418 0.2363 0.1893 0.1893 0.1879 0.1651 0.1698 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.17862256 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399999.10684973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76538015 PAW double counting = 61624.50960530 -60003.03436618 entropy T*S EENTRO = 0.00272959 eigenvalues EBANDS = -2313.62636921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92910350 eV energy without entropy = -416.93183309 energy(sigma->0) = -416.93001337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12199 total energy-change (2. order) :-0.1320219E+00 (-0.1072969E-02) number of electron 674.0000008 magnetization 1.2162443 augmentation part 200.0988726 magnetization 1.2974610 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.414437 electrons x Angstroem Tr[quadrupol] -14407.579304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005025 eV added-field ion interaction -33.358775 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10894E+00 rms(broyden)= 0.10894E+00 rms(prec ) = 0.13013E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3397 21.6651 3.3157 3.3157 2.6514 2.6514 1.9014 1.4081 1.4081 1.0245 1.0245 0.9886 0.9886 0.7104 0.7104 0.7110 0.7110 0.5665 0.5665 0.5383 0.5383 0.3642 0.3642 0.4462 0.1250 0.3583 0.3197 0.3013 0.3013 0.2505 0.2505 0.2416 0.2248 0.2336 0.1893 0.1893 0.1879 0.1697 0.1653 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.28840278 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399966.52998621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50118272 PAW double counting = 61620.93547893 -59999.47092017 entropy T*S EENTRO = 0.00238700 eigenvalues EBANDS = -2354.16981446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06112538 eV energy without entropy = -417.06351238 energy(sigma->0) = -417.06192105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11955 total energy-change (2. order) :-0.1285310E+00 (-0.8454647E-03) number of electron 674.0000008 magnetization 1.3869153 augmentation part 200.1183929 magnetization 1.3480420 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.320913 electrons x Angstroem Tr[quadrupol] -14406.548163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003013 eV added-field ion interaction -19.128469 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79971E-01 rms(broyden)= 0.79969E-01 rms(prec ) = 0.93700E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3367 21.7137 3.2842 3.2842 2.8294 2.8294 2.0360 1.4607 1.4607 1.0307 1.0307 1.0370 1.0370 0.7106 0.7106 0.7364 0.7364 0.5756 0.5756 0.5624 0.5624 0.4843 0.3642 0.3642 0.3940 0.3591 0.1250 0.3130 0.3051 0.2861 0.2502 0.2502 0.2417 0.2248 0.2340 0.1893 0.1893 0.1879 0.1697 0.1652 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.52072005 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399935.70298854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28048712 PAW double counting = 61628.93831117 -60007.50436196 entropy T*S EENTRO = 0.00185455 eigenvalues EBANDS = -2399.10582277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18965635 eV energy without entropy = -417.19151090 energy(sigma->0) = -417.19027454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12252 total energy-change (2. order) :-0.1309927E+00 (-0.9734052E-03) number of electron 674.0000008 magnetization 1.0459628 augmentation part 200.1415624 magnetization 0.9254922 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.196777 electrons x Angstroem Tr[quadrupol] -14404.812995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001133 eV added-field ion interaction -11.142055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61818E-01 rms(broyden)= 0.61813E-01 rms(prec ) = 0.72028E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 21.9526 3.2644 3.2644 2.9520 2.9520 2.2865 1.5686 1.5686 1.0367 1.0367 1.1111 1.1111 0.7104 0.7104 0.7848 0.7848 0.6255 0.6255 0.5746 0.5746 0.5560 0.4801 0.3642 0.3642 0.1250 0.3603 0.3447 0.3129 0.2981 0.2797 0.2501 0.2501 0.2414 0.2248 0.2334 0.1893 0.1893 0.1879 0.1697 0.1652 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.50901461 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399895.90296682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03990069 PAW double counting = 61638.91503206 -60017.51577578 entropy T*S EENTRO = 0.00160334 eigenvalues EBANDS = -2446.74960120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32064908 eV energy without entropy = -417.32225242 energy(sigma->0) = -417.32118352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12121 total energy-change (2. order) :-0.9549879E-01 (-0.8589513E-03) number of electron 674.0000008 magnetization 0.4805515 augmentation part 200.1686251 magnetization 0.3893021 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.090361 electrons x Angstroem Tr[quadrupol] -14403.157789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000239 eV added-field ion interaction -4.577284 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45308E-01 rms(broyden)= 0.45304E-01 rms(prec ) = 0.49295E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 22.3041 4.1555 3.2663 3.2663 2.6919 2.6919 1.8223 1.3290 1.2551 1.2551 1.0410 1.0410 0.7104 0.7104 0.7747 0.7747 0.7042 0.7042 0.5721 0.5721 0.5763 0.5018 0.3642 0.3642 0.3908 0.1250 0.3564 0.3183 0.3026 0.3026 0.2632 0.2497 0.2497 0.2416 0.2248 0.2334 0.1893 0.1893 0.1879 0.1697 0.1652 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.07467991 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399857.48175833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83776861 PAW double counting = 61644.95581365 -60023.61297670 entropy T*S EENTRO = 0.00151789 eigenvalues EBANDS = -2491.57333692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41614787 eV energy without entropy = -417.41766576 energy(sigma->0) = -417.41665383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12749 total energy-change (2. order) :-0.2044072E-01 (-0.1349110E-02) number of electron 674.0000008 magnetization 0.3048147 augmentation part 200.2026993 magnetization 0.2793218 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.040264 electrons x Angstroem Tr[quadrupol] -14400.893453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction 1.318790 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47934E-01 rms(broyden)= 0.47930E-01 rms(prec ) = 0.53795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 22.4551 5.1619 3.2728 3.2728 2.5959 2.5959 2.2210 1.3101 1.3101 1.2683 1.0408 1.0408 0.7105 0.7105 0.8087 0.8087 0.7001 0.7001 0.5755 0.5755 0.5752 0.5023 0.5023 0.3642 0.3642 0.3615 0.3615 0.1250 0.3105 0.3049 0.2909 0.2548 0.2496 0.2496 0.2414 0.2248 0.2334 0.1893 0.1893 0.1879 0.1697 0.1652 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.97094462 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399808.36991097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69446616 PAW double counting = 61655.04414363 -60033.81506233 entropy T*S EENTRO = 0.00124955 eigenvalues EBANDS = -2546.34456325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43658858 eV energy without entropy = -417.43783813 energy(sigma->0) = -417.43700510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11117 total energy-change (2. order) : 0.7882645E-02 (-0.3162069E-03) number of electron 674.0000008 magnetization 0.0743185 augmentation part 200.2091803 magnetization 0.0669376 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.095646 electrons x Angstroem Tr[quadrupol] -14399.798691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000268 eV added-field ion interaction 2.847377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50839E-01 rms(broyden)= 0.50838E-01 rms(prec ) = 0.59721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 22.5662 5.9643 3.2815 3.2815 2.8409 2.4421 2.4421 1.3897 1.3897 1.2190 1.0329 1.0329 0.8547 0.8547 0.7105 0.7105 0.5779 0.5779 0.6544 0.6544 0.6034 0.6034 0.6040 0.3642 0.3642 0.4020 0.1250 0.3577 0.3351 0.3102 0.3008 0.2859 0.2248 0.2501 0.2501 0.2414 0.2456 0.2332 0.1893 0.1893 0.1879 0.1697 0.1652 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.49931124 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399787.36049152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.66563179 PAW double counting = 61664.57823717 -60043.41487145 entropy T*S EENTRO = 0.00085994 eigenvalues EBANDS = -2568.77952713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42870594 eV energy without entropy = -417.42956588 energy(sigma->0) = -417.42899259 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) :-0.7216283E-01 (-0.1963050E-03) number of electron 674.0000008 magnetization -0.3162342 augmentation part 200.2056749 magnetization -0.2766082 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.127892 electrons x Angstroem Tr[quadrupol] -14399.321539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000479 eV added-field ion interaction 9.149524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35183E-01 rms(broyden)= 0.35181E-01 rms(prec ) = 0.37241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 22.8528 5.4014 3.1828 3.1828 2.5963 2.5963 1.5352 1.5352 0.9838 0.9838 1.0560 0.7458 0.7458 0.7752 0.6237 0.6237 0.6212 0.6212 0.4707 0.4707 0.4822 0.1335 0.3729 0.3531 0.3270 0.3175 0.3175 0.2970 0.1650 0.1688 0.1688 0.1921 0.1884 0.1894 0.2756 0.2503 0.2503 0.2293 0.2342 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.80124771 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399776.47632802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.58529474 PAW double counting = 61672.71093179 -60051.58586066 entropy T*S EENTRO = 0.00080422 eigenvalues EBANDS = -2585.91910258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50086877 eV energy without entropy = -417.50167299 energy(sigma->0) = -417.50113685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11976 total energy-change (2. order) :-0.8622009E-01 (-0.5085160E-03) number of electron 674.0000008 magnetization 0.0783515 augmentation part 200.1879336 magnetization 0.2184126 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.082654 electrons x Angstroem Tr[quadrupol] -14399.674011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000200 eV added-field ion interaction 4.186884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42653E-01 rms(broyden)= 0.42651E-01 rms(prec ) = 0.50676E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 22.3622 6.3481 3.1346 3.1346 2.6185 2.5267 1.5435 1.5435 1.2510 0.9953 0.9953 0.7456 0.7456 0.8135 0.6295 0.6295 0.6641 0.6641 0.4853 0.4853 0.4814 0.3752 0.3752 0.3220 0.3220 0.3332 0.1483 0.3089 0.2993 0.1647 0.1684 0.1684 0.1939 0.1885 0.1894 0.2721 0.2502 0.2502 0.2289 0.2342 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.83888661 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399788.49873225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54436579 PAW double counting = 61667.23214058 -60046.05731574 entropy T*S EENTRO = 0.00144522 eigenvalues EBANDS = -2569.03002309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.58708887 eV energy without entropy = -417.58853408 energy(sigma->0) = -417.58757060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11471 total energy-change (2. order) :-0.5434761E-01 (-0.3484849E-03) number of electron 674.0000008 magnetization 0.1626577 augmentation part 200.1810787 magnetization 0.2089185 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.083500 electrons x Angstroem Tr[quadrupol] -14399.302827 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000204 eV added-field ion interaction 6.970176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17644E-01 rms(broyden)= 0.17643E-01 rms(prec ) = 0.18401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4081 22.0475 7.1765 3.1222 3.1222 2.7048 2.0055 2.0055 1.4876 1.4876 0.9735 0.9735 0.8502 0.7385 0.7385 0.7606 0.7606 0.6127 0.6127 0.5324 0.5324 0.4461 0.4461 0.3735 0.3459 0.3395 0.3094 0.3094 0.3097 0.2973 0.1655 0.1655 0.1662 0.1685 0.1987 0.1886 0.1894 0.2722 0.2282 0.2532 0.2489 0.2350 0.2394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.62217458 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399781.72876786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49418529 PAW double counting = 61668.64290440 -60047.43012828 entropy T*S EENTRO = 0.00108224 eigenvalues EBANDS = -2578.62503086 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64143648 eV energy without entropy = -417.64251871 energy(sigma->0) = -417.64179722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10885 total energy-change (2. order) :-0.2291775E-01 (-0.1191431E-03) number of electron 674.0000008 magnetization 0.0329865 augmentation part 200.1771053 magnetization 0.0465164 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.081904 electrons x Angstroem Tr[quadrupol] -14399.071730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction 4.881972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15423E-01 rms(broyden)= 0.15422E-01 rms(prec ) = 0.17720E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 22.1118 7.7985 3.1241 3.1241 2.7132 2.1365 2.1365 1.4874 1.4874 0.9722 0.9722 0.9477 0.7339 0.7339 0.7966 0.7373 0.6207 0.6207 0.5758 0.4681 0.4681 0.5009 0.3607 0.3607 0.3661 0.3661 0.3211 0.3211 0.1622 0.1622 0.1673 0.1684 0.1969 0.1885 0.1894 0.2927 0.2927 0.2656 0.2505 0.2505 0.2285 0.2344 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.53397792 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399779.81254493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47379822 PAW double counting = 61666.85445583 -60045.60723823 entropy T*S EENTRO = 0.00104460 eigenvalues EBANDS = -2578.48999166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66435423 eV energy without entropy = -417.66539883 energy(sigma->0) = -417.66470243 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10719 total energy-change (2. order) :-0.2989922E-01 (-0.6350600E-04) number of electron 674.0000008 magnetization -0.1290512 augmentation part 200.1763501 magnetization -0.1012960 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.072445 electrons x Angstroem Tr[quadrupol] -14398.958755 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000154 eV added-field ion interaction 3.453574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15254E-01 rms(broyden)= 0.15253E-01 rms(prec ) = 0.20159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4337 22.2902 8.8376 3.1092 3.1092 2.7283 2.2742 2.2742 1.5395 1.5395 0.9782 0.9782 1.0305 0.8432 0.8432 0.7595 0.7595 0.6280 0.6280 0.6194 0.5576 0.5576 0.4467 0.4467 0.3728 0.3689 0.3350 0.3350 0.3243 0.3110 0.2974 0.1598 0.1636 0.1674 0.1684 0.1968 0.1885 0.1894 0.2749 0.2285 0.2516 0.2516 0.2475 0.2346 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.10562258 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399778.63144376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.44085038 PAW double counting = 61664.74148305 -60043.48044609 entropy T*S EENTRO = 0.00104224 eigenvalues EBANDS = -2578.25350586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69425344 eV energy without entropy = -417.69529568 energy(sigma->0) = -417.69460085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11140 total energy-change (2. order) :-0.4834442E-01 (-0.6642690E-04) number of electron 674.0000008 magnetization -0.1825411 augmentation part 200.1784301 magnetization -0.1319576 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.063748 electrons x Angstroem Tr[quadrupol] -14398.835914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000119 eV added-field ion interaction 2.658583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17042E-01 rms(broyden)= 0.17042E-01 rms(prec ) = 0.21243E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 18.7012 7.3865 2.7867 2.7867 2.5099 2.2067 2.2067 1.3775 1.3775 0.9734 0.9734 0.9349 0.7276 0.7010 0.7010 0.6436 0.6436 0.6188 0.5521 0.4739 0.1208 0.3893 0.3822 0.3407 0.3076 0.3057 0.2849 0.2849 0.1654 0.1699 0.1682 0.1889 0.2030 0.1953 0.2890 0.2748 0.2344 0.2508 0.2472 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.31066635 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399777.01641631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.38776522 PAW double counting = 61663.45368604 -60042.19940217 entropy T*S EENTRO = 0.00116405 eigenvalues EBANDS = -2579.06220506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74259786 eV energy without entropy = -417.74376191 energy(sigma->0) = -417.74298588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10697 total energy-change (2. order) :-0.3667992E-01 (-0.2636964E-04) number of electron 674.0000008 magnetization -0.0772691 augmentation part 200.1789484 magnetization -0.0215805 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.056787 electrons x Angstroem Tr[quadrupol] -14398.808248 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction 2.198827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14498E-01 rms(broyden)= 0.14498E-01 rms(prec ) = 0.16005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3543 18.5524 7.7067 2.7915 2.7915 2.4812 2.2695 2.2695 1.4284 1.4284 0.9708 0.9708 1.0767 0.8039 0.8039 0.7405 0.6494 0.6494 0.6384 0.5696 0.5281 0.1197 0.3995 0.3869 0.3701 0.3033 0.3033 0.3190 0.3060 0.2975 0.1654 0.1700 0.1682 0.1889 0.2027 0.1950 0.2764 0.2639 0.2516 0.2344 0.2386 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.85093491 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399777.15178601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.35160100 PAW double counting = 61663.28583119 -60042.04089279 entropy T*S EENTRO = 0.00120532 eigenvalues EBANDS = -2578.45831542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77927777 eV energy without entropy = -417.78048309 energy(sigma->0) = -417.77967955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.3250952E-01 (-0.2457748E-04) number of electron 674.0000008 magnetization -0.0482136 augmentation part 200.1774040 magnetization -0.0192608 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.048578 electrons x Angstroem Tr[quadrupol] -14398.822705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000069 eV added-field ion interaction 1.880988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75383E-02 rms(broyden)= 0.75379E-02 rms(prec ) = 0.78319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3628 18.8429 7.8422 2.7924 2.7924 2.5128 2.5128 2.2898 1.8533 0.9635 0.9635 1.1311 1.1311 0.8577 0.7955 0.7955 0.7430 0.6512 0.6512 0.5881 0.5669 0.5669 0.1078 0.3904 0.3904 0.3626 0.1658 0.1699 0.1682 0.1889 0.2031 0.1946 0.3156 0.3156 0.3186 0.2987 0.2987 0.2749 0.2599 0.2537 0.2339 0.2386 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.53312110 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399778.28930006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32538314 PAW double counting = 61663.93733725 -60042.69423808 entropy T*S EENTRO = 0.00118401 eigenvalues EBANDS = -2577.00741868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81178730 eV energy without entropy = -417.81297131 energy(sigma->0) = -417.81218197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10522 total energy-change (2. order) :-0.1883085E-01 (-0.1522813E-04) number of electron 674.0000008 magnetization -0.0069486 augmentation part 200.1768513 magnetization 0.0120712 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.038738 electrons x Angstroem Tr[quadrupol] -14398.918423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000044 eV added-field ion interaction 1.615564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77886E-02 rms(broyden)= 0.77882E-02 rms(prec ) = 0.92281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3759 18.8480 8.4020 2.7895 2.7895 2.7995 2.7995 2.2361 2.0130 1.1821 1.1821 0.9579 0.9579 1.0378 0.7822 0.7822 0.7521 0.6533 0.6533 0.6091 0.6091 0.5790 0.0846 0.3978 0.3978 0.3806 0.1657 0.1696 0.1684 0.1887 0.1923 0.2044 0.3445 0.3232 0.3232 0.3141 0.2980 0.2980 0.2737 0.2534 0.2534 0.2450 0.2383 0.2335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.26772236 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399780.39607801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31081290 PAW double counting = 61663.59951771 -60042.35655106 entropy T*S EENTRO = 0.00118103 eigenvalues EBANDS = -2574.63936710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83061815 eV energy without entropy = -417.83179918 energy(sigma->0) = -417.83101182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10142 total energy-change (2. order) :-0.8930026E-02 (-0.1401977E-04) number of electron 674.0000008 magnetization 0.0305230 augmentation part 200.1764059 magnetization 0.0373489 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.029845 electrons x Angstroem Tr[quadrupol] -14398.981687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 1.244664 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52681E-02 rms(broyden)= 0.52679E-02 rms(prec ) = 0.67352E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4008 18.9102 9.6937 2.7507 2.7507 2.9215 2.9215 2.3041 1.9771 1.2564 1.2564 0.9585 0.9585 1.0122 0.8256 0.8256 0.8597 0.6535 0.6535 0.7125 0.6160 0.5900 0.5456 0.0765 0.3984 0.3858 0.3751 0.1657 0.1696 0.1684 0.1887 0.1924 0.2035 0.3270 0.3270 0.3138 0.3132 0.2955 0.2836 0.2737 0.2534 0.2534 0.2336 0.2448 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.89683986 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399781.97573505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30497352 PAW double counting = 61663.19190358 -60041.94631209 entropy T*S EENTRO = 0.00116760 eigenvalues EBANDS = -2572.69452962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83954817 eV energy without entropy = -417.84071577 energy(sigma->0) = -417.83993737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8773 total energy-change (2. order) :-0.2797557E-02 (-0.6985541E-05) number of electron 674.0000008 magnetization 0.0360107 augmentation part 200.1759072 magnetization 0.0327637 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.026841 electrons x Angstroem Tr[quadrupol] -14398.989154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 1.199454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28146E-02 rms(broyden)= 0.28143E-02 rms(prec ) = 0.31695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2287 12.0506 9.6278 2.8112 2.8112 2.0793 2.0793 1.6266 1.4547 1.4547 0.9253 0.9253 0.9136 0.9136 0.7457 0.7457 0.6197 0.6197 0.5927 0.5927 0.0754 0.4283 0.3972 0.3898 0.3399 0.3273 0.3273 0.1657 0.1692 0.1684 0.1885 0.1914 0.3138 0.3027 0.2727 0.2749 0.2544 0.2544 0.2328 0.2443 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.85163541 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399782.38479341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30415453 PAW double counting = 61663.29608934 -60042.04828025 entropy T*S EENTRO = 0.00113535 eigenvalues EBANDS = -2572.24443071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84234573 eV energy without entropy = -417.84348108 energy(sigma->0) = -417.84272418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7793 total energy-change (2. order) :-0.1569481E-02 (-0.2988996E-05) number of electron 674.0000008 magnetization 0.0147414 augmentation part 200.1755225 magnetization 0.0085162 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.024831 electrons x Angstroem Tr[quadrupol] -14399.001268 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000018 eV added-field ion interaction 1.109634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17916E-02 rms(broyden)= 0.17913E-02 rms(prec ) = 0.19152E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2469 12.6165 9.6520 3.0111 3.0111 2.0635 2.0635 1.6915 1.6915 1.4837 0.9296 0.9296 0.9564 0.9564 0.7276 0.7276 0.7469 0.5930 0.5930 0.5898 0.5666 0.4565 0.0800 0.3958 0.3721 0.3327 0.3327 0.1656 0.1693 0.1683 0.1882 0.1910 0.3110 0.3056 0.2871 0.2735 0.2687 0.2539 0.2539 0.2326 0.2440 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.76181816 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399782.82911432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30463641 PAW double counting = 61663.26681494 -60042.01641609 entropy T*S EENTRO = 0.00114215 eigenvalues EBANDS = -2571.71494048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84391521 eV energy without entropy = -417.84505736 energy(sigma->0) = -417.84429593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6987 total energy-change (2. order) :-0.1203203E-02 (-0.1567218E-05) number of electron 674.0000008 magnetization 0.0052409 augmentation part 200.1757711 magnetization 0.0028803 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.021927 electrons x Angstroem Tr[quadrupol] -14399.032253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000014 eV added-field ion interaction 0.979899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13914E-02 rms(broyden)= 0.13911E-02 rms(prec ) = 0.15948E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2580 12.9228 9.6509 3.6992 2.0922 2.0922 2.6272 1.7985 1.7985 1.8464 0.9165 0.9165 0.9648 0.9648 0.7642 0.7642 0.7786 0.5974 0.5974 0.5944 0.5727 0.4657 0.0818 0.4092 0.3770 0.3687 0.3287 0.3287 0.1656 0.1693 0.1682 0.1873 0.1914 0.3147 0.3015 0.2743 0.2730 0.2536 0.2536 0.2533 0.2323 0.2378 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.63208771 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399783.49926975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30456651 PAW double counting = 61663.34560979 -60042.09782208 entropy T*S EENTRO = 0.00113093 eigenvalues EBANDS = -2570.91356555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84511841 eV energy without entropy = -417.84624935 energy(sigma->0) = -417.84549539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6653 total energy-change (2. order) :-0.6607333E-03 (-0.8862817E-06) number of electron 674.0000008 magnetization -0.0016195 augmentation part 200.1756719 magnetization -0.0028566 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.020007 electrons x Angstroem Tr[quadrupol] -14399.063284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.953767 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87335E-03 rms(broyden)= 0.87286E-03 rms(prec ) = 0.10378E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2577 13.1967 9.7569 3.8914 2.0545 2.0545 2.4780 1.9869 1.8461 1.8461 0.9156 0.9156 1.0713 0.9421 0.9421 0.7272 0.7272 0.6086 0.6086 0.6258 0.5848 0.5249 0.0815 0.4518 0.3931 0.3758 0.3458 0.1655 0.1692 0.1680 0.1845 0.1909 0.3210 0.3210 0.3211 0.2996 0.2187 0.2716 0.2716 0.2541 0.2541 0.2338 0.2468 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.60595802 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399784.15044381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30574746 PAW double counting = 61663.22621849 -60041.97794649 entropy T*S EENTRO = 0.00113530 eigenvalues EBANDS = -2570.23859214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84577915 eV energy without entropy = -417.84691445 energy(sigma->0) = -417.84615758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5644 total energy-change (2. order) :-0.3390424E-03 (-0.4110981E-06) number of electron 674.0000008 magnetization 0.0003031 augmentation part 200.1757159 magnetization 0.0004547 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.018838 electrons x Angstroem Tr[quadrupol] -14399.093177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction 1.291493 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10448E-02 rms(broyden)= 0.10445E-02 rms(prec ) = 0.14643E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2608 13.6167 9.8839 3.9916 2.0547 2.0547 2.3017 2.3017 1.8387 1.8387 0.9246 0.9246 1.0891 0.9832 0.9383 0.7450 0.7450 0.6109 0.6109 0.7054 0.5865 0.5865 0.4960 0.0777 0.3917 0.3836 0.3546 0.3306 0.3306 0.3131 0.3131 0.1655 0.1693 0.1680 0.1834 0.1906 0.2078 0.2977 0.2717 0.2717 0.2543 0.2543 0.2338 0.2463 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.94368542 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399784.39750902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30605343 PAW double counting = 61663.22949701 -60041.98210201 entropy T*S EENTRO = 0.00112742 eigenvalues EBANDS = -2570.32901446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84611819 eV energy without entropy = -417.84724561 energy(sigma->0) = -417.84649400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3952 total energy-change (2. order) :-0.1385845E-03 (-0.1494691E-06) number of electron 674.0000008 magnetization 0.0009153 augmentation part 200.1756845 magnetization 0.0006217 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.017865 electrons x Angstroem Tr[quadrupol] -14399.111447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 1.331344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90445E-03 rms(broyden)= 0.90404E-03 rms(prec ) = 0.13162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1323 9.6387 6.3349 4.0701 1.7362 1.7362 2.3103 1.9831 1.9831 1.3747 1.3747 1.2205 0.6810 0.6810 0.8612 0.8715 0.7098 0.5793 0.5793 0.6439 0.5962 0.0793 0.4458 0.4143 0.3808 0.1729 0.1656 0.1674 0.1903 0.3495 0.2089 0.3236 0.3080 0.3080 0.2925 0.2328 0.2383 0.2468 0.2556 0.2722 0.2722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.98353692 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399784.68443064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30649526 PAW double counting = 61663.15927700 -60041.91195022 entropy T*S EENTRO = 0.00113220 eigenvalues EBANDS = -2570.08246132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84625677 eV energy without entropy = -417.84738898 energy(sigma->0) = -417.84663417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4733 total energy-change (2. order) :-0.1411910E-03 (-0.1825429E-06) number of electron 674.0000008 magnetization 0.0055006 augmentation part 200.1756896 magnetization 0.0052979 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.016575 electrons x Angstroem Tr[quadrupol] -14399.133108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction 1.235253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42819E-03 rms(broyden)= 0.42727E-03 rms(prec ) = 0.53904E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1489 9.4585 6.9967 4.2760 2.7363 1.6903 1.6903 1.9282 1.9282 1.5529 1.4027 1.4027 0.6824 0.6824 0.8920 0.8731 0.7490 0.6138 0.6138 0.5764 0.5764 0.4975 0.0775 0.4583 0.3854 0.3854 0.1727 0.1656 0.1673 0.3478 0.1902 0.2037 0.3160 0.3042 0.3042 0.2878 0.2331 0.2384 0.2467 0.2556 0.2722 0.2722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.88744750 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399785.13914648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30719498 PAW double counting = 61663.10604646 -60041.85913583 entropy T*S EENTRO = 0.00113641 eigenvalues EBANDS = -2569.53208503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84639797 eV energy without entropy = -417.84753438 energy(sigma->0) = -417.84677677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4200 total energy-change (2. order) :-0.7007010E-04 (-0.1376375E-06) number of electron 674.0000008 magnetization 0.0023989 augmentation part 200.1756064 magnetization 0.0012217 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.015765 electrons x Angstroem Tr[quadrupol] -14399.143449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.080798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44843E-03 rms(broyden)= 0.44759E-03 rms(prec ) = 0.49836E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1445 9.6323 6.6571 4.4087 2.8936 1.7180 1.7180 1.9500 1.9500 1.9142 1.3822 1.3822 0.9640 0.6827 0.6827 0.8668 0.7470 0.5829 0.5829 0.6145 0.6145 0.5718 0.0759 0.4712 0.3894 0.3966 0.1655 0.1674 0.1725 0.3470 0.3237 0.3102 0.3102 0.1907 0.2934 0.2023 0.2145 0.2501 0.2501 0.2366 0.2417 0.2721 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.73299263 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399785.48954806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30795589 PAW double counting = 61663.06346097 -60041.81633186 entropy T*S EENTRO = 0.00113514 eigenvalues EBANDS = -2569.02827676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84646804 eV energy without entropy = -417.84760318 energy(sigma->0) = -417.84684642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3490 total energy-change (2. order) :-0.3356854E-04 (-0.6781107E-07) number of electron 674.0000008 magnetization 0.0013781 augmentation part 200.1756429 magnetization 0.0009485 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.015440 electrons x Angstroem Tr[quadrupol] -14399.149707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 1.012456 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29148E-03 rms(broyden)= 0.29020E-03 rms(prec ) = 0.35702E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1461 9.7694 6.5066 4.8081 3.0425 1.7176 1.7176 1.9856 1.9856 1.9256 1.3843 1.3843 1.0166 0.6745 0.6745 0.8617 0.8243 0.6476 0.6476 0.6427 0.5806 0.5806 0.0718 0.4700 0.4101 0.3858 0.3858 0.1655 0.1674 0.1726 0.3467 0.1813 0.1914 0.2025 0.3228 0.3094 0.3094 0.2919 0.2354 0.2386 0.2471 0.2539 0.2720 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.66465161 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399785.65128865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30807437 PAW double counting = 61662.99502206 -60041.74789938 entropy T*S EENTRO = 0.00114097 eigenvalues EBANDS = -2568.79834661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84650160 eV energy without entropy = -417.84764257 energy(sigma->0) = -417.84688193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3161 total energy-change (2. order) :-0.2114334E-04 (-0.4772521E-07) number of electron 674.0000008 magnetization 0.0007652 augmentation part 200.1756596 magnetization 0.0005514 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.015147 electrons x Angstroem Tr[quadrupol] -14399.155027 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction 0.993254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15316E-03 rms(broyden)= 0.15073E-03 rms(prec ) = 0.18102E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1559 9.9316 6.3222 5.0746 3.2208 1.7312 1.7312 2.0602 2.0602 1.9883 1.3771 1.3771 1.2461 0.8830 0.8830 0.6823 0.6823 0.7091 0.7091 0.6681 0.5676 0.5676 0.5674 0.0718 0.4686 0.4000 0.3872 0.1657 0.1674 0.1701 0.1742 0.3471 0.1902 0.2019 0.3307 0.3176 0.3071 0.3071 0.2911 0.2353 0.2387 0.2471 0.2554 0.2717 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.64545013 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399785.75950948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30815819 PAW double counting = 61662.97567317 -60041.72864104 entropy T*S EENTRO = 0.00113869 eigenvalues EBANDS = -2568.67093643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84652275 eV energy without entropy = -417.84766143 energy(sigma->0) = -417.84690231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3121 total energy-change (2. order) :-0.2148018E-04 (-0.4186262E-07) number of electron 674.0000008 magnetization -0.0009447 augmentation part 200.1756688 magnetization -0.0010859 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.014899 electrons x Angstroem Tr[quadrupol] -14399.160651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.977013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15781E-03 rms(broyden)= 0.15546E-03 rms(prec ) = 0.20217E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1785 9.7962 7.3462 4.4250 2.7374 2.3570 2.3570 1.8618 1.5550 1.2448 1.0515 0.7740 0.7740 0.8689 0.8689 0.7841 0.7037 0.7037 0.6545 0.5842 0.0696 0.4606 0.4139 0.3904 0.1652 0.1672 0.1715 0.1948 0.3544 0.2161 0.3155 0.3155 0.3216 0.2339 0.2410 0.2472 0.3023 0.2930 0.2798 0.2687 0.2713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.62920888 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399785.86940353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30819656 PAW double counting = 61662.95885528 -60041.71194372 entropy T*S EENTRO = 0.00113811 eigenvalues EBANDS = -2568.54473983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84654423 eV energy without entropy = -417.84768234 energy(sigma->0) = -417.84692360 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2987 total energy-change (2. order) :-0.9126270E-05 (-0.3424452E-07) number of electron 674.0000008 magnetization -0.0009447 augmentation part 200.1756688 magnetization -0.0010859 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.014747 electrons x Angstroem Tr[quadrupol] -14399.163348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.923030 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57522614 Ewald energy TEWEN = 349904.43151071 -Hartree energ DENC = -399785.96086495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30822832 PAW double counting = 61662.93773767 -60041.69089128 entropy T*S EENTRO = 0.00113878 eigenvalues EBANDS = -2568.39927206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.84655335 eV energy without entropy = -417.84769213 energy(sigma->0) = -417.84693295 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.9056 2 -73.9024 3 -73.9082 4 -73.8958 5 -73.9063 6 -73.8824 7 -73.9010 8 -73.9058 9 -73.8812 10 -73.8978 11 -73.8968 12 -73.8976 13 -73.8840 14 -73.8932 15 -73.8999 16 -73.8867 17 -74.4195 18 -74.4162 19 -74.4268 20 -74.4139 21 -74.4159 22 -74.4175 23 -74.4157 24 -74.3931 25 -74.4221 26 -74.4277 27 -74.4121 28 -74.3951 29 -74.4343 30 -74.4225 31 -74.3896 32 -74.4275 33 -74.4178 34 -74.3968 35 -74.4338 36 -74.4110 37 -74.4019 38 -74.4114 39 -74.4115 40 -74.4048 41 -74.4134 42 -74.4253 43 -74.4236 44 -74.4121 45 -74.4112 46 -74.4162 47 -74.4140 48 -74.4024 49 -73.9938 50 -73.8727 51 -74.1601 52 -73.8844 53 -73.8945 54 -73.9116 55 -73.8897 56 -73.9210 57 -73.8775 58 -73.8879 59 -73.9041 60 -73.9149 61 -73.9213 62 -73.9009 63 -73.9289 64 -73.9177 65 -40.9171 66 -40.7079 67 -39.8950 68 -40.5083 69 -77.5816 70 -77.0929 71 -76.0724 72 -76.3653 73 -94.5734 E-fermi : -0.2454 XC(G=0): -5.1757 alpha+bet : -5.3824 Fermi energy: -0.2453531770 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.0031 1.00000 2 -22.0452 1.00000 3 -21.4098 1.00000 4 -20.4836 1.00000 5 -10.3525 1.00000 6 -9.8502 1.00000 7 -9.6397 1.00000 8 -9.3412 1.00000 9 -8.4891 1.00000 10 -8.0187 1.00000 11 -8.0138 1.00000 12 -8.0122 1.00000 13 -8.0090 1.00000 14 -8.0041 1.00000 15 -8.0022 1.00000 16 -7.3982 1.00000 17 -7.3279 1.00000 18 -7.2524 1.00000 19 -7.0852 1.00000 20 -7.0785 1.00000 21 -7.0765 1.00000 22 -6.9522 1.00000 23 -6.9383 1.00000 24 -6.9352 1.00000 25 -6.9338 1.00000 26 -6.9189 1.00000 27 -6.9163 1.00000 28 -6.9139 1.00000 29 -6.9113 1.00000 30 -6.9096 1.00000 31 -6.5959 1.00000 32 -6.4761 1.00000 33 -6.4724 1.00000 34 -6.4606 1.00000 35 -6.3103 1.00000 36 -6.2652 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.63938 E6 (eV) : -19.8914 E8 (eV) : -17.7480 % E8 : 47.15 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65220 1353.65220 1353.65220 Ewald 385570.67568384819.89313************ -246.18980 218.86603 156.85131 Hartree395751.44422395139.56811************ -116.55949 159.54851 177.33108 E(xc) -2990.27994 -2990.86853 -3010.08155 -0.51193 0.21245 -0.18650 Local ************************799403.77614 337.73098 -372.99195 -340.17769 n-local 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0.667E+01 -.207E+01 -.756E-04 -.305E-03 0.717E-03 ----------------------------------------------------------------------------------------------- -.270E+02 0.853E+01 0.215E+02 -.327E-12 -.568E-13 -.682E-11 0.270E+02 -.853E+01 -.215E+02 -.425E-03 -.383E-03 0.442E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.06412 6.39242 29.04485 -0.001117 0.001727 -0.026861 9.67923 8.79119 29.04320 0.000411 -0.002146 -0.024819 8.29424 6.39271 29.04370 0.001460 0.002150 -0.032124 6.90730 8.79318 29.03938 -0.000904 0.001181 -0.039137 12.45082 3.99093 29.05080 0.001546 -0.000382 -0.014441 11.06451 1.59165 29.04354 -0.001662 0.001051 -0.035586 9.67970 3.99060 29.04157 0.000164 -0.003230 -0.038034 2.75019 1.59200 29.05206 -0.001097 0.001700 -0.018833 15.22146 8.79394 29.03973 0.000238 0.001677 -0.032482 13.83539 6.39219 29.04627 -0.000176 0.001025 -0.016840 12.45053 8.79193 29.04154 0.001295 0.001351 -0.032958 5.52101 6.39269 29.04316 0.000876 0.000415 -0.021962 8.29441 1.58970 29.04268 0.002270 0.001008 -0.036642 6.90756 3.99032 29.04328 0.000477 0.000943 -0.018994 5.52116 1.58987 29.04938 0.000786 -0.000961 -0.019778 4.13448 3.99048 29.04978 -0.000786 0.001336 -0.025407 12.45089 7.18920 2.28429 0.003922 -0.003634 -0.010203 11.06735 4.79106 2.28460 0.006918 -0.001835 -0.015766 9.68046 7.19043 2.28708 0.002142 0.000550 -0.004041 13.84115 4.78811 2.29784 0.002187 -0.003048 0.010129 11.06429 9.59053 2.28498 -0.001823 0.001221 -0.010915 4.13684 2.39453 2.30102 -0.006553 -0.000065 0.001490 8.29656 9.59268 2.28279 0.003275 0.003696 -0.014740 12.46151 2.39518 2.29587 0.014323 0.008217 0.001782 8.29488 4.79046 2.27823 0.000803 0.000611 -0.017700 6.90907 7.19237 2.27825 0.001221 0.001259 -0.012078 5.51980 4.78920 2.28662 -0.000673 -0.000502 -0.004091 15.22254 7.18756 2.28066 0.001306 -0.008378 -0.010965 9.68254 2.38981 2.28363 0.006726 0.003167 -0.011105 13.83756 9.59318 2.28270 0.000360 0.000418 -0.015804 6.90308 2.39178 2.28469 -0.008427 0.005145 -0.013237 16.61060 9.59573 2.27889 0.008168 0.001795 -0.019015 5.51176 3.19090 4.55269 -0.004221 -0.002015 0.030754 4.13822 5.58536 4.55207 0.003089 0.011209 0.048842 2.76645 3.19579 4.58178 -0.003437 0.002974 0.055891 12.45077 5.58715 4.54352 -0.002323 0.004493 0.042093 6.91121 0.78930 4.53708 0.004005 0.004780 0.028625 11.06955 7.98802 4.53875 0.004198 0.006643 0.030043 4.13622 0.78354 4.54449 -0.001992 -0.000392 0.039470 13.84191 7.99183 4.53063 0.000294 0.004529 0.029459 9.68234 5.58315 4.53865 -0.002288 0.001572 0.031623 8.29933 3.18081 4.52476 0.002669 0.002432 0.015278 6.91382 5.59428 4.52472 0.000718 0.008088 0.028021 11.07310 3.18387 4.53708 -0.004914 0.006343 0.036785 8.29383 7.99130 4.53488 -0.002250 -0.000327 0.035422 1.36725 0.79219 4.53765 -0.002803 0.001613 0.028933 5.52093 7.99765 4.52233 -0.000236 0.000179 0.030201 9.68350 0.78891 4.54164 -0.000906 0.003792 0.028337 6.92186 3.98229 6.77628 0.003378 -0.002333 -0.033337 5.52700 1.56436 6.83567 0.001316 0.007998 -0.005579 4.12213 3.98661 6.90293 0.005103 -0.001186 -0.010090 8.29840 1.57919 6.84702 -0.003380 0.007696 0.001912 5.53489 6.40993 6.81005 -0.007794 -0.005571 0.007620 15.22558 8.78932 6.83824 -0.001826 0.005913 -0.009799 13.82571 6.40392 6.83058 0.003918 0.000201 -0.001238 12.45391 8.78411 6.83950 -0.000638 0.008552 -0.009231 2.74476 1.56585 6.84733 -0.004076 0.002999 -0.003612 12.43183 3.98591 6.84668 -0.006147 0.002778 -0.008166 11.06617 1.58187 6.84411 -0.007757 0.006720 -0.007781 9.68639 3.98278 6.83841 -0.008630 0.010510 0.008716 9.68209 8.77952 6.84195 -0.005718 -0.000105 -0.012107 8.30370 6.38884 6.84235 -0.012413 -0.007466 0.020632 6.91173 8.78559 6.83515 -0.002311 -0.001738 -0.011732 11.06408 6.38594 6.84375 -0.008527 0.003148 -0.013158 7.52067 3.44894 9.38613 -0.166380 0.175127 -0.047043 7.44718 4.99765 9.16904 -0.159530 -0.231928 0.091244 5.25593 4.26622 9.34957 -0.239992 -0.070970 -0.105885 3.97746 5.19170 9.28431 -0.002360 -0.212965 -0.021424 6.95048 4.23380 9.57285 0.255837 0.038722 -0.373773 4.26569 4.25632 9.18125 0.100924 0.145506 0.017155 8.64754 4.38464 11.75766 -1.214389 -0.021889 0.445596 6.52970 5.63155 12.24001 -0.173338 0.280331 -0.009361 7.18878 4.36990 11.99562 1.627472 -0.213422 0.131821 ----------------------------------------------------------------------------------- total drift: 0.000174 0.000256 0.000891 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4859306412 eV energy without entropy= -455.4870694221 energy(sigma->0) = -455.48631023 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.214 7.202 7.792 2 0.375 0.214 7.202 7.792 3 0.375 0.215 7.202 7.792 4 0.375 0.214 7.203 7.792 5 0.375 0.215 7.202 7.792 6 0.376 0.213 7.204 7.793 7 0.375 0.214 7.203 7.792 8 0.376 0.215 7.202 7.792 9 0.375 0.213 7.205 7.793 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.203 7.792 12 0.375 0.214 7.203 7.792 13 0.375 0.214 7.204 7.793 14 0.375 0.214 7.203 7.792 15 0.375 0.214 7.203 7.792 16 0.376 0.214 7.202 7.792 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 0.366 0.273 7.198 7.837 22 0.366 0.274 7.197 7.837 23 0.366 0.274 7.198 7.838 24 0.365 0.273 7.201 7.839 25 0.366 0.274 7.198 7.838 26 0.366 0.275 7.197 7.838 27 0.365 0.274 7.198 7.837 28 0.365 0.273 7.200 7.838 29 0.366 0.274 7.195 7.836 30 0.365 0.273 7.196 7.835 31 0.365 0.273 7.201 7.839 32 0.366 0.274 7.196 7.835 33 0.366 0.275 7.196 7.837 34 0.365 0.273 7.198 7.836 35 0.366 0.274 7.192 7.832 36 0.365 0.273 7.198 7.837 37 0.365 0.272 7.199 7.837 38 0.365 0.272 7.198 7.836 39 0.365 0.273 7.198 7.837 40 0.366 0.273 7.199 7.838 41 0.365 0.272 7.198 7.836 42 0.367 0.275 7.197 7.839 43 0.367 0.275 7.198 7.840 44 0.366 0.273 7.198 7.838 45 0.365 0.273 7.199 7.837 46 0.366 0.273 7.198 7.837 47 0.366 0.274 7.199 7.839 48 0.365 0.273 7.199 7.838 49 0.374 0.225 7.215 7.814 50 0.374 0.213 7.210 7.797 51 0.353 0.232 7.174 7.760 52 0.376 0.215 7.205 7.796 53 0.376 0.216 7.214 7.806 54 0.376 0.215 7.201 7.792 55 0.377 0.216 7.210 7.802 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.208 7.794 58 0.375 0.213 7.207 7.795 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.203 7.797 61 0.376 0.216 7.200 7.792 62 0.378 0.218 7.205 7.801 63 0.376 0.217 7.199 7.792 64 0.376 0.216 7.200 7.792 65 1.146 0.612 0.344 2.101 66 1.133 0.612 0.337 2.081 67 1.133 0.685 0.333 2.151 68 1.161 0.616 0.344 2.121 69 0.147 0.641 0.000 0.788 70 0.148 0.637 0.000 0.785 71 0.155 0.621 0.000 0.776 72 0.155 0.624 0.000 0.779 73 0.523 0.692 0.107 1.322 -------------------------------------------------- tot 29.39 21.39 462.30 513.08 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): 6129.470 User time (sec): 5038.099 System time (sec): 1091.371 Elapsed time (sec): 6134.408 Maximum memory used (kb): 219996. Average memory used (kb): N/A Minor page faults: 554369 Major page faults: 7 Voluntary context switches: 3435