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 2024.09.19 07:39:47 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 0.664 0.665 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.414 0.915 1.000- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80 19 2.80 4 0.164 0.915 1.000- 12 2.77 6 2.77 2 2.77 3 2.77 8 2.77 9 2.77 32 2.80 23 2.80 26 2.81 5 0.914 0.415 1.000- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80 20 2.81 6 0.914 0.165 1.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 32 2.80 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 14 2.77 5 2.77 13 2.77 1 2.77 3 2.77 18 2.80 25 2.80 29 2.80 8 0.164 0.165 1.000- 5 2.77 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 23 2.80 24 2.80 22 2.81 9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.80 30 2.80 28 2.81 10 0.914 0.665 1.000- 11 2.77 1 2.77 9 2.77 16 2.77 5 2.77 12 2.77 28 2.80 17 2.80 20 2.81 11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.164 0.665 1.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.80 26 2.80 27 2.81 13 0.665 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.81 14 0.414 0.415 1.000- 7 2.77 15 2.77 13 2.77 12 2.77 16 2.77 3 2.77 25 2.80 31 2.80 27 2.80 15 0.414 0.165 1.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.80 21 2.80 22 2.81 16 0.164 0.415 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.81 22 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 36 2.77 19 2.77 28 2.77 21 2.77 20 2.78 30 2.78 10 2.80 1 2.80 11 2.80 18 0.748 0.498 0.079- 36 2.76 17 2.77 41 2.77 44 2.77 24 2.77 29 2.77 19 2.77 25 2.77 20 2.77 5 2.80 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 26 2.77 25 2.77 17 2.77 21 2.77 18 2.77 23 2.77 3 2.80 1 2.80 2 2.81 20 0.998 0.498 0.079- 24 2.76 36 2.76 34 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.78 35 2.79 16 2.81 5 2.81 10 2.81 21 0.498 0.998 0.079- 39 2.76 37 2.77 23 2.77 38 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.78 15 2.80 2 2.80 11 2.80 22 0.248 0.249 0.079- 24 2.76 33 2.76 20 2.76 27 2.76 31 2.77 39 2.77 23 2.77 21 2.78 35 2.78 16 2.81 8 2.81 15 2.81 23 0.248 0.999 0.079- 46 2.77 39 2.77 21 2.77 24 2.77 32 2.77 45 2.77 19 2.77 22 2.77 26 2.77 8 2.80 2 2.80 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 2.80 5 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 26 2.77 19 2.77 31 2.77 29 2.77 18 2.77 27 2.77 14 2.80 3 2.80 7 2.80 26 0.248 0.748 0.079- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 28 2.77 32 2.77 23 2.77 27 2.78 12 2.80 3 2.80 4 2.81 27 0.248 0.498 0.079- 43 2.76 34 2.76 22 2.76 20 2.76 31 2.77 28 2.77 33 2.77 25 2.77 26 2.78 16 2.80 14 2.80 12 2.81 28 0.998 0.748 0.079- 47 2.76 40 2.76 27 2.77 20 2.77 34 2.77 17 2.77 26 2.77 30 2.78 32 2.78 12 2.80 10 2.80 9 2.81 29 0.748 0.248 0.079- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.748 0.998 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.78 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.497 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 33 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.81 32 0.998 0.999 0.079- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 26 2.77 30 2.77 28 2.78 24 2.78 6 2.80 9 2.80 4 2.80 33 0.331 0.331 0.157- 35 2.75 49 2.75 22 2.76 34 2.77 27 2.77 31 2.77 39 2.77 37 2.78 43 2.78 42 2.78 50 2.80 51 2.83 34 0.082 0.581 0.157- 35 2.76 20 2.76 27 2.76 33 2.77 28 2.77 40 2.77 47 2.77 43 2.78 36 2.78 53 2.78 55 2.79 51 2.83 35 0.083 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 22 2.78 58 2.78 57 2.78 20 2.79 46 2.79 44 2.79 24 2.79 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78 40 2.78 55 2.78 64 2.80 58 2.80 37 0.582 0.081 0.157- 30 2.76 42 2.76 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.80 52 2.80 38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.79 61 2.79 64 2.80 39 0.332 0.081 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 46 2.77 35 2.77 33 2.77 37 2.78 50 2.79 57 2.79 61 2.80 40 0.831 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 2.77 36 2.78 55 2.79 56 2.80 54 2.80 41 0.582 0.581 0.157- 43 2.77 25 2.77 18 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.79 60 2.80 62 2.80 42 0.582 0.331 0.156- 49 2.75 29 2.75 31 2.76 37 2.76 48 2.77 25 2.77 41 2.77 44 2.77 43 2.78 33 2.78 60 2.81 52 2.82 43 0.332 0.582 0.157- 25 2.76 27 2.76 26 2.76 49 2.76 41 2.77 45 2.77 34 2.78 53 2.78 42 2.78 33 2.78 47 2.78 62 2.82 44 0.832 0.331 0.157- 24 2.75 29 2.76 46 2.77 18 2.77 36 2.77 48 2.77 42 2.77 41 2.77 35 2.79 58 2.79 60 2.80 59 2.80 45 0.331 0.831 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 47 2.77 23 2.77 46 2.77 38 2.78 41 2.78 63 2.79 61 2.79 62 2.82 46 0.081 0.082 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 39 2.77 45 2.77 35 2.79 57 2.79 59 2.80 63 2.80 47 0.081 0.832 0.156- 26 2.76 32 2.76 28 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.77 34 2.77 43 2.78 54 2.80 63 2.80 48 0.831 0.081 0.157- 47 2.76 42 2.77 30 2.77 40 2.77 32 2.77 44 2.77 37 2.77 29 2.77 46 2.77 59 2.79 52 2.80 54 2.80 49 0.417 0.413 0.234- 66 2.72 42 2.75 33 2.75 65 2.75 43 2.76 60 2.76 52 2.77 62 2.78 50 2.79 51 2.79 53 2.80 50 0.416 0.162 0.235- 56 2.76 61 2.77 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 33 2.80 51 2.80 51 0.164 0.416 0.237- 55 2.78 67 2.78 58 2.79 53 2.79 49 2.79 35 2.80 57 2.80 50 2.80 34 2.83 33 2.83 52 0.666 0.163 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.80 42 2.82 53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.76 47 2.77 43 2.78 34 2.78 51 2.79 55 2.80 49 2.80 54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80 47 2.80 55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.78 40 2.79 58 2.79 34 2.79 53 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.79 40 2.80 37 2.80 57 0.166 0.162 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.78 46 2.79 58 2.79 39 2.79 51 2.80 58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 35 2.78 51 2.79 55 2.79 44 2.79 57 2.79 36 2.80 59 0.915 0.164 0.236- 52 2.77 58 2.77 54 2.77 57 2.77 60 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.913 0.236- 62 2.76 64 2.76 50 2.77 57 2.77 63 2.77 56 2.77 45 2.79 38 2.79 39 2.80 62 0.416 0.664 0.236- 66 2.75 64 2.76 61 2.76 53 2.76 63 2.77 60 2.77 49 2.78 41 2.80 45 2.82 43 2.82 63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 62 2.77 59 2.77 54 2.77 45 2.79 47 2.80 46 2.80 64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 60 2.77 58 2.77 56 2.77 41 2.79 36 2.80 38 2.80 65 0.500 0.370 0.324- 69 0.97 66 1.55 67 2.38 49 2.75 66 0.419 0.529 0.316- 69 1.03 65 1.55 67 2.33 49 2.72 62 2.75 67 0.256 0.455 0.322- 70 1.01 68 1.58 69 1.60 66 2.33 65 2.38 51 2.78 68 0.094 0.562 0.321- 70 0.98 67 1.58 69 0.405 0.446 0.324- 65 0.97 66 1.03 67 1.60 70 0.162 0.463 0.317- 68 0.98 67 1.01 71 0.559 0.452 0.400- 72 0.305 0.576 0.411- 73 0.433 0.441 0.411- 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 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 position of ions in fractional coordinates (direct lattice) 0.664199870 0.665290850 0.999893110 0.414431200 0.915029940 0.999828850 0.414393610 0.665284800 0.999934470 0.164330890 0.915240110 0.999740390 0.914425360 0.415050730 0.999997230 0.914305870 0.165190090 0.999807140 0.664427890 0.415097410 0.999777770 0.164251680 0.165290230 0.999976490 0.914255060 0.915333480 0.999844070 0.914217590 0.665277550 0.999949220 0.664344260 0.915177310 0.999802100 0.164358690 0.665268730 0.999980730 0.664533830 0.165067930 0.999821170 0.414438260 0.415139650 0.999971260 0.414424650 0.165071550 0.999970730 0.164317090 0.415144600 0.999893220 0.747858940 0.748125930 0.079004060 0.747957770 0.498348980 0.078950040 0.497830080 0.748305230 0.079188990 0.998345600 0.498024220 0.079370870 0.497635900 0.998346520 0.078987750 0.247526020 0.248907730 0.079410480 0.247889140 0.998547430 0.078878240 0.998525680 0.248977350 0.079386550 0.497711490 0.498429920 0.078976800 0.247902930 0.748318940 0.079036780 0.247632930 0.498157510 0.079201040 0.998045340 0.747789180 0.078973710 0.747984050 0.248349890 0.079016670 0.747729350 0.998494160 0.078993660 0.497048620 0.248669760 0.079051490 0.997865050 0.998548050 0.078914950 0.330648280 0.331467500 0.157064900 0.081508820 0.581348280 0.156895120 0.082655030 0.332059660 0.157991670 0.831251840 0.581058680 0.156689840 0.581611750 0.081445730 0.156619830 0.581601620 0.831284730 0.156626920 0.331559030 0.080850030 0.156707860 0.831469980 0.831623120 0.156421490 0.581563220 0.580820160 0.156795230 0.581991640 0.330644260 0.156355800 0.331736170 0.581526620 0.156529470 0.831889480 0.330957800 0.156562210 0.331205020 0.831285360 0.156653450 0.081269840 0.081501480 0.156549840 0.080854450 0.831936590 0.156299780 0.831484540 0.081345770 0.156763790 0.416952830 0.413307730 0.233693020 0.416379150 0.162163470 0.235487010 0.164008150 0.415642580 0.237448040 0.665862800 0.163368880 0.235981420 0.165070080 0.666974860 0.234630230 0.914984540 0.914275110 0.235676440 0.913037310 0.665671620 0.235041950 0.665240440 0.913861780 0.235571900 0.165532360 0.162266730 0.235634970 0.913679750 0.413974840 0.235638570 0.915123630 0.163766910 0.235663390 0.665836070 0.413890510 0.235789460 0.415451370 0.913217310 0.235602470 0.415793250 0.664179040 0.236275490 0.165410090 0.913793320 0.235560040 0.664706650 0.663880130 0.235684140 0.500307880 0.370012930 0.324377370 0.419013770 0.529106730 0.315935770 0.256093140 0.455253270 0.322192030 0.093847690 0.561834630 0.320627050 0.404920220 0.446086440 0.323977420 0.162147050 0.462764510 0.316854080 0.558793720 0.451784260 0.399532280 0.305176220 0.575664220 0.410792320 0.433350630 0.441126040 0.411057310 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) 0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716665 0.034716665 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 13.205631 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 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 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) 0.66419987 0.66529085 0.99989311 0.41443120 0.91502994 0.99982885 0.41439361 0.66528480 0.99993447 0.16433089 0.91524011 0.99974039 0.91442536 0.41505073 0.99999723 0.91430587 0.16519009 0.99980714 0.66442789 0.41509741 0.99977777 0.16425168 0.16529023 0.99997649 0.91425506 0.91533348 0.99984407 0.91421759 0.66527755 0.99994922 0.66434426 0.91517731 0.99980210 0.16435869 0.66526873 0.99998073 0.66453383 0.16506793 0.99982117 0.41443826 0.41513965 0.99997126 0.41442465 0.16507155 0.99997073 0.16431709 0.41514460 0.99989322 0.74785894 0.74812593 0.07900406 0.74795777 0.49834898 0.07895004 0.49783008 0.74830523 0.07918899 0.99834560 0.49802422 0.07937087 0.49763590 0.99834652 0.07898775 0.24752602 0.24890773 0.07941048 0.24788914 0.99854743 0.07887824 0.99852568 0.24897735 0.07938655 0.49771149 0.49842992 0.07897680 0.24790293 0.74831894 0.07903678 0.24763293 0.49815751 0.07920104 0.99804534 0.74778918 0.07897371 0.74798405 0.24834989 0.07901667 0.74772935 0.99849416 0.07899366 0.49704862 0.24866976 0.07905149 0.99786505 0.99854805 0.07891495 0.33064828 0.33146750 0.15706490 0.08150882 0.58134828 0.15689512 0.08265503 0.33205966 0.15799167 0.83125184 0.58105868 0.15668984 0.58161175 0.08144573 0.15661983 0.58160162 0.83128473 0.15662692 0.33155903 0.08085003 0.15670786 0.83146998 0.83162312 0.15642149 0.58156322 0.58082016 0.15679523 0.58199164 0.33064426 0.15635580 0.33173617 0.58152662 0.15652947 0.83188948 0.33095780 0.15656221 0.33120502 0.83128536 0.15665345 0.08126984 0.08150148 0.15654984 0.08085445 0.83193659 0.15629978 0.83148454 0.08134577 0.15676379 0.41695283 0.41330773 0.23369302 0.41637915 0.16216347 0.23548701 0.16400815 0.41564258 0.23744804 0.66586280 0.16336888 0.23598142 0.16507008 0.66697486 0.23463023 0.91498454 0.91427511 0.23567644 0.91303731 0.66567162 0.23504195 0.66524044 0.91386178 0.23557190 0.16553236 0.16226673 0.23563497 0.91367975 0.41397484 0.23563857 0.91512363 0.16376691 0.23566339 0.66583607 0.41389051 0.23578946 0.41545137 0.91321731 0.23560247 0.41579325 0.66417904 0.23627549 0.16541009 0.91379332 0.23556004 0.66470665 0.66388013 0.23568414 0.50030788 0.37001293 0.32437737 0.41901377 0.52910673 0.31593577 0.25609314 0.45525327 0.32219203 0.09384769 0.56183463 0.32062705 0.40492022 0.44608644 0.32397742 0.16214705 0.46276451 0.31685408 0.55879372 0.45178426 0.39953228 0.30517622 0.57566422 0.41079232 0.43335063 0.44112604 0.41105731 position of ions in cartesian coordinates (Angst): 11.05192366 6.38781458 29.04930532 9.66717957 8.78569364 29.04743841 8.28231319 6.38775649 29.05050693 6.89550760 8.78771160 29.04486843 12.43895504 3.98512486 29.05233025 11.05254038 1.58607873 29.04680768 9.66751695 3.98557306 29.04595441 2.73731997 1.58704023 29.05172771 15.21035920 8.78860809 29.04788059 13.82377130 6.38768688 29.05093545 12.43875752 8.78710862 29.04666126 5.51011204 6.38760219 29.05185089 8.28266565 1.58490580 29.04721529 6.89614116 3.98597863 29.05157576 5.50975034 1.58494056 29.05156037 4.12310029 3.98602615 29.04930851 12.43863547 7.18315865 2.29525840 11.05510523 4.78491607 2.29368899 9.66758454 7.18488020 2.30063106 13.82932969 4.78179788 2.30591512 11.05152300 9.58566085 2.29478456 4.12410362 2.38989673 2.30706588 8.28371947 9.58758990 2.29160303 12.45074742 2.39056519 2.30637066 8.28109853 4.78569322 2.29446643 6.89674331 7.18501184 2.29620900 5.50699254 4.78307766 2.30098114 15.21056023 7.17992533 2.29437666 9.66953922 2.38454061 2.29562475 13.82510241 9.58707842 2.29495626 6.88921647 2.38761185 2.29663636 16.59863055 9.58759585 2.29266954 5.50333771 3.18259740 4.56311399 4.12635506 5.58183690 4.55818147 2.75714404 3.18828305 4.59003889 12.43707529 5.57905630 4.55221759 6.89976141 0.78200417 4.55018363 11.05634388 7.98161093 4.55038961 4.12414976 0.77628454 4.55274111 13.82848516 7.98485999 4.54442137 9.66748040 5.57676614 4.55527942 8.28539273 3.17469303 4.54251292 6.90158919 5.58354924 4.54755845 11.05772309 3.17770350 4.54850963 8.28022540 7.98161698 4.55116037 1.35282991 0.78253946 4.54815025 5.50822381 7.98786978 4.54088541 9.66952183 0.78104440 4.55436601 6.91386479 3.96838938 6.78934560 5.51529889 1.55701852 6.84146534 4.12243563 3.99080753 6.89843799 8.28798121 1.56859231 6.85582914 5.52745700 6.40398366 6.81657381 15.21257985 8.77844611 6.84696873 13.81287017 6.39147056 6.82853527 12.44140080 8.77447751 6.84393160 2.73475812 1.55800998 6.84576393 12.42472439 3.97479466 6.84586852 11.05371747 1.57241401 6.84658960 9.67643891 3.97398496 6.85025224 9.66844187 8.76828961 6.84481973 8.29170113 6.37713949 6.86437258 6.89945237 8.77382019 6.84358703 11.04972203 6.37426950 6.84719244 7.59801132 3.55269276 9.42394458 7.57864016 5.08023774 9.17869575 5.36295254 4.37113103 9.36045519 4.15498193 5.39447588 9.31498875 6.96216758 4.28311537 9.41232507 4.36301985 4.44325047 9.20537487 8.69973321 4.33782320 11.60737590 6.57462377 5.52726119 11.93450721 7.24987496 4.23548791 11.94220580 -------------------------------------------------------------------------------------------------------- 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 4705 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4217186E+04 (-0.2537986E+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 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14411.945558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010486 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64173957 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401371.00980183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35814543 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00268086 eigenvalues EBANDS = 2466.24914748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.18646844 eV energy without entropy = 4217.18914931 energy(sigma->0) = 4217.18736206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4321728E+04 (-0.3925228E+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 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14411.945558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010486 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64173957 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401371.00980183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35814543 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00251384 eigenvalues EBANDS = -1855.47921762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.54172964 eV energy without entropy = -104.53921580 energy(sigma->0) = -104.54089169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3227224E+03 (-0.3013449E+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 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14411.945558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010486 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64173957 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401371.00980183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35814543 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01143225 eigenvalues EBANDS = -2178.21556547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.26413140 eV energy without entropy = -427.27556365 energy(sigma->0) = -427.26794215 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8546357E+01 (-0.8447369E+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 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14411.945558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010486 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64173957 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401371.00980183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35814543 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01335808 eigenvalues EBANDS = -2186.76384822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.81048831 eV energy without entropy = -435.82384639 energy(sigma->0) = -435.81494101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2804954E+00 (-0.2798050E+00) number of electron 674.0000008 magnetization 69.8780095 augmentation part 188.3595120 magnetization 53.6149232 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14411.945558 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98747E+01 rms(broyden)= 0.98743E+01 rms(prec ) = 0.99501E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64173957 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401371.00980183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35814543 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01344006 eigenvalues EBANDS = -2187.04442564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.09098376 eV energy without entropy = -436.10442382 energy(sigma->0) = -436.09546378 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9703 total energy-change (2. order) : 0.4907829E+02 (-0.1094398E+02) number of electron 674.0000008 magnetization 67.1761472 augmentation part 199.4089359 magnetization 49.3551833 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.685407 electrons x Angstroem Tr[quadrupol] -14399.243204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013744 eV added-field ion interaction 32.603027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71715E+01 rms(broyden)= 0.71705E+01 rms(prec ) = 0.76029E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8844 0.8844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.24150870 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400521.19201466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93763687 PAW double counting = 52004.88850812 -50296.75975309 entropy T*S EENTRO = 0.01984604 eigenvalues EBANDS = -2935.24641899 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.01269205 eV energy without entropy = -387.03253810 energy(sigma->0) = -387.01930740 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10935 total energy-change (2. order) :-0.3267308E+03 (-0.3348879E+02) number of electron 674.0000008 magnetization 65.6121685 augmentation part 183.4466891 magnetization 46.9207313 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -5.809406 electrons x Angstroem Tr[quadrupol] -14415.735469 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.987340 eV added-field ion interaction -224.339038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13491E+02 rms(broyden)= 0.13491E+02 rms(prec ) = 0.17958E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6283 1.0715 0.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1128.32584768 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401437.47237085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.02874579 PAW double counting = 55968.12252575 -54293.36570883 entropy T*S EENTRO = -0.01452640 eigenvalues EBANDS = -2042.46604764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -713.74353954 eV energy without entropy = -713.72901314 energy(sigma->0) = -713.73869741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) : 0.2101280E+03 (-0.1146742E+02) number of electron 674.0000008 magnetization 62.7536721 augmentation part 196.7367197 magnetization 50.1675903 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.946477 electrons x Angstroem Tr[quadrupol] -14418.378515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.253986 eV added-field ion interaction 113.782696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89320E+01 rms(broyden)= 0.89317E+01 rms(prec ) = 0.10420E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6594 1.4586 0.3708 0.1489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1467.18093558 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401106.17147617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.42092694 PAW double counting = 57907.47913546 -56257.21901710 entropy T*S EENTRO = 0.00671323 eigenvalues EBANDS = -2478.41070520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -503.61549230 eV energy without entropy = -503.62220554 energy(sigma->0) = -503.61773005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10243 total energy-change (2. order) : 0.1099905E+03 (-0.6901886E+01) number of electron 674.0000008 magnetization 60.4783381 augmentation part 202.2014153 magnetization 47.8314046 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.550928 electrons x Angstroem Tr[quadrupol] -14394.252599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008880 eV added-field ion interaction 24.562465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47425E+01 rms(broyden)= 0.47424E+01 rms(prec ) = 0.57875E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7236 1.8104 0.5454 0.4147 0.1240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.20581095 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400441.19606999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.53918926 PAW double counting = 60746.61634338 -59127.57377880 entropy T*S EENTRO = 0.00925246 eigenvalues EBANDS = -2918.32370444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.62496224 eV energy without entropy = -393.63421470 energy(sigma->0) = -393.62804639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) :-0.3732868E+01 (-0.4044736E+01) number of electron 674.0000008 magnetization 58.9017490 augmentation part 200.6750154 magnetization 43.8757492 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.539416 electrons x Angstroem Tr[quadrupol] -14406.827282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.069329 eV added-field ion interaction -68.632958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46882E+01 rms(broyden)= 0.46877E+01 rms(prec ) = 0.64414E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6868 1.9787 0.6246 0.1281 0.3513 0.3513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1284.94993870 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400837.31495406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.89526269 PAW double counting = 61392.38713568 -59768.47312190 entropy T*S EENTRO = -0.01971525 eigenvalues EBANDS = -2439.88037126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.35783045 eV energy without entropy = -397.33811521 energy(sigma->0) = -397.35125870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10212 total energy-change (2. order) : 0.8272469E+01 (-0.2191504E+01) number of electron 674.0000008 magnetization 57.2983003 augmentation part 199.7739860 magnetization 42.1099659 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.230065 electrons x Angstroem Tr[quadrupol] -14419.618591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001548 eV added-field ion interaction 9.570739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45067E+01 rms(broyden)= 0.45064E+01 rms(prec ) = 0.59294E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6735 2.2222 0.6837 0.4035 0.4035 0.1316 0.1963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.22141604 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401083.11561621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07284559 PAW double counting = 61854.80955019 -60232.13387415 entropy T*S EENTRO = -0.00372478 eigenvalues EBANDS = -2266.03395312 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08536150 eV energy without entropy = -389.08163671 energy(sigma->0) = -389.08411990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9980 total energy-change (2. order) : 0.1322411E+02 (-0.7743924E+00) number of electron 674.0000008 magnetization 56.2745024 augmentation part 200.7241989 magnetization 41.5665472 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.944057 electrons x Angstroem Tr[quadrupol] -14410.665496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.026074 eV added-field ion interaction 42.089622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28079E+01 rms(broyden)= 0.28069E+01 rms(prec ) = 0.34754E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6386 2.0300 0.7056 0.7056 0.3372 0.3372 0.1303 0.2243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.71577346 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400881.45813973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.53428572 PAW double counting = 62459.42490604 -60844.90766147 entropy T*S EENTRO = -0.00153600 eigenvalues EBANDS = -2477.26687506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.86125208 eV energy without entropy = -375.85971608 energy(sigma->0) = -375.86074008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10063 total energy-change (2. order) : 0.1318735E+01 (-0.2458657E+00) number of electron 674.0000008 magnetization 55.5703042 augmentation part 200.9898139 magnetization 39.6711337 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.887924 electrons x Angstroem Tr[quadrupol] -14407.853690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023065 eV added-field ion interaction 28.990058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21801E+01 rms(broyden)= 0.21801E+01 rms(prec ) = 0.28167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5917 2.0378 0.6583 0.6583 0.3605 0.3605 0.3266 0.1308 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.61921810 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400832.13884517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.19932868 PAW double counting = 61958.69730251 -60339.13277837 entropy T*S EENTRO = -0.00138726 eigenvalues EBANDS = -2516.88335010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.54251666 eV energy without entropy = -374.54112940 energy(sigma->0) = -374.54205424 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10167 total energy-change (2. order) : 0.2166975E+00 (-0.1140160E+00) number of electron 674.0000008 magnetization 54.2081833 augmentation part 200.9825785 magnetization 38.6516787 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.809131 electrons x Angstroem Tr[quadrupol] -14405.748179 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019153 eV added-field ion interaction 26.417538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14321E+01 rms(broyden)= 0.14320E+01 rms(prec ) = 0.16624E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5972 2.0708 0.7446 0.7446 0.5238 0.3549 0.3549 0.1306 0.2432 0.2076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.05060989 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400793.64213720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.22526627 PAW double counting = 61954.01753968 -60334.31293857 entropy T*S EENTRO = -0.01464636 eigenvalues EBANDS = -2550.74750785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.32581918 eV energy without entropy = -374.31117283 energy(sigma->0) = -374.32093707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10466 total energy-change (2. order) :-0.3563107E+01 (-0.1057390E+00) number of electron 674.0000008 magnetization 52.0344745 augmentation part 201.0938292 magnetization 36.0969970 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.741007 electrons x Angstroem Tr[quadrupol] -14402.349175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016064 eV added-field ion interaction 19.771570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13033E+01 rms(broyden)= 0.13032E+01 rms(prec ) = 0.14954E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6176 2.0105 0.8807 0.8807 0.5859 0.5859 0.3447 0.3447 0.1306 0.2060 0.2060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.40773161 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400737.05585690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.16817595 PAW double counting = 62026.39874513 -60407.64824448 entropy T*S EENTRO = -0.00932122 eigenvalues EBANDS = -2600.24815158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.88892654 eV energy without entropy = -377.87960532 energy(sigma->0) = -377.88581947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10932 total energy-change (2. order) :-0.6165752E+01 (-0.1406660E+00) number of electron 674.0000008 magnetization 50.2950059 augmentation part 200.8298462 magnetization 35.4900247 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.674528 electrons x Angstroem Tr[quadrupol] -14402.527163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013311 eV added-field ion interaction 17.997772 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16972E+01 rms(broyden)= 0.16971E+01 rms(prec ) = 0.21334E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6153 1.6740 1.1898 0.9536 0.6856 0.6856 0.3307 0.3307 0.3756 0.1306 0.2212 0.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.63668631 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400765.13691716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.44747710 PAW double counting = 61937.28742860 -60317.01144304 entropy T*S EENTRO = -0.01828032 eigenvalues EBANDS = -2575.35762485 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.05467841 eV energy without entropy = -384.03639809 energy(sigma->0) = -384.04858497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10545 total energy-change (2. order) :-0.1717928E+01 (-0.8545082E-01) number of electron 674.0000008 magnetization 47.9697850 augmentation part 200.5437464 magnetization 32.5670876 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.568463 electrons x Angstroem Tr[quadrupol] -14404.507169 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009454 eV added-field ion interaction 15.167739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13257E+01 rms(broyden)= 0.13257E+01 rms(prec ) = 0.17086E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6507 1.7807 1.7807 0.6866 0.6866 0.7997 0.6276 0.3373 0.3373 0.1306 0.2445 0.2080 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.81051025 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400823.30440404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.43575136 PAW double counting = 61818.69307158 -60196.40999965 entropy T*S EENTRO = -0.01325346 eigenvalues EBANDS = -2517.08227769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.77260670 eV energy without entropy = -385.75935324 energy(sigma->0) = -385.76818888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10952 total energy-change (2. order) :-0.3554733E+01 (-0.9505388E-01) number of electron 674.0000008 magnetization 44.5408303 augmentation part 200.3302926 magnetization 29.6759869 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.511897 electrons x Angstroem Tr[quadrupol] -14406.493104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007666 eV added-field ion interaction 13.658447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99386E+00 rms(broyden)= 0.99384E+00 rms(prec ) = 0.12327E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6764 2.0071 2.0071 0.9469 0.6825 0.6825 0.6694 0.3448 0.3448 0.3530 0.1306 0.2312 0.2116 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.30300607 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400873.21901217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.65623386 PAW double counting = 61810.29879165 -60187.52080690 entropy T*S EENTRO = -0.01202940 eigenvalues EBANDS = -2466.93151759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.32733953 eV energy without entropy = -389.31531014 energy(sigma->0) = -389.32332973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11389 total energy-change (2. order) :-0.4594429E+01 (-0.1215265E+00) number of electron 674.0000008 magnetization 41.2793079 augmentation part 200.2932194 magnetization 27.3651582 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.514241 electrons x Angstroem Tr[quadrupol] -14408.035705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007736 eV added-field ion interaction 13.720998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66813E+00 rms(broyden)= 0.66810E+00 rms(prec ) = 0.75477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6996 2.1298 2.1298 0.9970 0.7158 0.7158 0.7582 0.5773 0.3425 0.3425 0.3339 0.1306 0.2259 0.2116 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.36548687 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400901.58455561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.12830627 PAW double counting = 61853.96834526 -60231.98711735 entropy T*S EENTRO = -0.01600275 eigenvalues EBANDS = -2438.89422655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.92176893 eV energy without entropy = -393.90576617 energy(sigma->0) = -393.91643468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11340 total energy-change (2. order) :-0.3581847E+01 (-0.1022751E+00) number of electron 674.0000008 magnetization 37.8114890 augmentation part 200.3911609 magnetization 25.1068948 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.564878 electrons x Angstroem Tr[quadrupol] -14408.984126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009335 eV added-field ion interaction 26.869763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58261E+00 rms(broyden)= 0.58260E+00 rms(prec ) = 0.61030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7100 2.2985 2.1361 1.0085 1.0085 0.7465 0.7465 0.4845 0.4845 0.3402 0.3402 0.1306 0.3045 0.2275 0.2103 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.51265327 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400898.90180769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.52493855 PAW double counting = 61853.22879970 -60232.06241028 entropy T*S EENTRO = -0.02006312 eigenvalues EBANDS = -2454.88372175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.50361638 eV energy without entropy = -397.48355326 energy(sigma->0) = -397.49692867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11672 total energy-change (2. order) :-0.3091618E+01 (-0.1152773E+00) number of electron 674.0000008 magnetization 35.1628558 augmentation part 200.4588604 magnetization 23.7717773 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.537403 electrons x Angstroem Tr[quadrupol] -14409.482438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008449 eV added-field ion interaction 28.769693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55309E+00 rms(broyden)= 0.55308E+00 rms(prec ) = 0.58286E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7300 2.6438 2.1039 1.1116 1.1116 0.7399 0.7399 0.5851 0.5851 0.3411 0.3411 0.3579 0.1306 0.2661 0.2278 0.2109 0.1839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.41346940 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400895.34922885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.41218748 PAW double counting = 61804.32888969 -60183.36352525 entropy T*S EENTRO = -0.01866867 eigenvalues EBANDS = -2461.11635294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.59523420 eV energy without entropy = -400.57656553 energy(sigma->0) = -400.58901131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11267 total energy-change (2. order) :-0.2543932E+01 (-0.6745629E-01) number of electron 674.0000008 magnetization 30.2149120 augmentation part 200.3795238 magnetization 19.7789134 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.469479 electrons x Angstroem Tr[quadrupol] -14409.869990 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006448 eV added-field ion interaction 22.331884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57565E+00 rms(broyden)= 0.57565E+00 rms(prec ) = 0.63109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8006 3.5659 2.1760 1.3417 1.3417 0.7132 0.7132 0.6932 0.6932 0.4358 0.3417 0.3417 0.1306 0.2974 0.2301 0.1834 0.2096 0.2023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.97766088 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400903.74649624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.56632178 PAW double counting = 61752.78217777 -60131.55047012 entropy T*S EENTRO = -0.01361900 eigenvalues EBANDS = -2447.25273602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.13916600 eV energy without entropy = -403.12554700 energy(sigma->0) = -403.13462633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12582 total energy-change (2. order) :-0.3965090E+01 (-0.1781703E+00) number of electron 674.0000008 magnetization 25.4606090 augmentation part 200.1985784 magnetization 16.8834220 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.276206 electrons x Angstroem Tr[quadrupol] -14411.276891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002232 eV added-field ion interaction 12.314295 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69482E+00 rms(broyden)= 0.69480E+00 rms(prec ) = 0.84372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9014 5.2914 2.2511 1.4390 1.4390 0.7266 0.7266 0.7445 0.7445 0.5752 0.3416 0.3416 0.3519 0.3074 0.1306 0.2261 0.2109 0.1838 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.96428810 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400931.71318873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.75727004 PAW double counting = 61641.80094883 -60019.87913860 entropy T*S EENTRO = -0.02121183 eigenvalues EBANDS = -2411.11121862 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.10425587 eV energy without entropy = -407.08304404 energy(sigma->0) = -407.09718526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12435 total energy-change (2. order) :-0.2412889E+01 (-0.1307092E+00) number of electron 674.0000008 magnetization 22.2913335 augmentation part 200.0428766 magnetization 16.0339930 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.047759 electrons x Angstroem Tr[quadrupol] -14413.776108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000067 eV added-field ion interaction 1.844279 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75399E+00 rms(broyden)= 0.75398E+00 rms(prec ) = 0.90819E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8961 5.7281 2.3384 1.4797 1.4797 0.7313 0.7313 0.7586 0.7586 0.5781 0.3417 0.3417 0.3459 0.3158 0.1306 0.2244 0.2120 0.1841 0.1980 0.1482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.49643723 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400974.82922460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.99403325 PAW double counting = 61542.45419619 -59920.17559033 entropy T*S EENTRO = -0.02383596 eigenvalues EBANDS = -2358.53115607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.51714533 eV energy without entropy = -409.49330937 energy(sigma->0) = -409.50920001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11434 total energy-change (2. order) :-0.1298614E+01 (-0.4317123E-01) number of electron 674.0000008 magnetization 22.6441169 augmentation part 199.9635794 magnetization 17.8075386 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.138994 electrons x Angstroem Tr[quadrupol] -14415.973049 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000565 eV added-field ion interaction -4.123344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70004E+00 rms(broyden)= 0.70003E+00 rms(prec ) = 0.84038E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8579 5.6861 2.3146 1.4684 1.4684 0.7310 0.7310 0.7585 0.7585 0.5888 0.3416 0.3416 0.3555 0.3136 0.1306 0.2199 0.2199 0.2076 0.1846 0.1797 0.1570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.52831645 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401007.51030240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.88632239 PAW double counting = 61464.33107011 -59841.71185096 entropy T*S EENTRO = -0.01896956 eigenvalues EBANDS = -2320.41833989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.81575891 eV energy without entropy = -410.79678935 energy(sigma->0) = -410.80943573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10505 total energy-change (2. order) : 0.1146953E+00 (-0.2068223E-02) number of electron 674.0000008 magnetization 22.2753366 augmentation part 199.9712467 magnetization 17.2826123 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.087476 electrons x Angstroem Tr[quadrupol] -14415.556190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000224 eV added-field ion interaction -6.509973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68588E+00 rms(broyden)= 0.68588E+00 rms(prec ) = 0.81656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8432 5.7595 2.3156 1.4739 1.4739 0.7300 0.7300 0.7542 0.7542 0.5923 0.3049 0.3049 0.3416 0.3416 0.3594 0.3109 0.1306 0.2248 0.2248 0.2098 0.1833 0.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.14202812 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401003.65653079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.95588993 PAW double counting = 61473.06019978 -59850.49944887 entropy T*S EENTRO = -0.02043794 eigenvalues EBANDS = -2321.78075878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.70106361 eV energy without entropy = -410.68062567 energy(sigma->0) = -410.69425097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10507 total energy-change (2. order) :-0.1627322E+00 (-0.8923872E-03) number of electron 674.0000008 magnetization 19.7579886 augmentation part 199.9614568 magnetization 14.9406453 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.072591 electrons x Angstroem Tr[quadrupol] -14415.731696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000154 eV added-field ion interaction -6.918301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65005E+00 rms(broyden)= 0.65005E+00 rms(prec ) = 0.75521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8802 6.1103 2.2907 1.4835 1.4835 0.8555 0.8555 0.7251 0.7251 0.7519 0.7519 0.6103 0.3416 0.3416 0.3743 0.3075 0.1306 0.2340 0.2300 0.2106 0.1850 0.1829 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.73376993 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401007.67733859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.77090589 PAW double counting = 61469.10732819 -59846.52506281 entropy T*S EENTRO = -0.02145337 eigenvalues EBANDS = -2317.34993997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.86379578 eV energy without entropy = -410.84234241 energy(sigma->0) = -410.85664466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13164 total energy-change (2. order) :-0.8564777E+00 (-0.1136759E-01) number of electron 674.0000008 magnetization 18.0560410 augmentation part 199.9304827 magnetization 14.3492365 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.191411 electrons x Angstroem Tr[quadrupol] -14417.163283 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001072 eV added-field ion interaction -10.818205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59489E+00 rms(broyden)= 0.59488E+00 rms(prec ) = 0.66464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8536 6.1422 2.2873 1.4839 1.4839 0.9348 0.9348 0.7258 0.7258 0.7538 0.7538 0.6093 0.3416 0.3416 0.3744 0.3079 0.1306 0.2311 0.2311 0.2105 0.1847 0.1828 0.1828 0.0776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.83294844 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401027.59972362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.96905971 PAW double counting = 61457.31230932 -59834.77252883 entropy T*S EENTRO = -0.01589145 eigenvalues EBANDS = -2293.54444204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.72027353 eV energy without entropy = -411.70438208 energy(sigma->0) = -411.71497638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11825 total energy-change (2. order) :-0.6826617E+00 (-0.4022411E-02) number of electron 674.0000008 magnetization 15.9590942 augmentation part 199.9168405 magnetization 12.9195820 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.260067 electrons x Angstroem Tr[quadrupol] -14418.019696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001979 eV added-field ion interaction -10.042878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57122E+00 rms(broyden)= 0.57122E+00 rms(prec ) = 0.63732E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9182 6.6176 2.2701 1.5404 1.5404 1.4710 1.4710 0.7334 0.7334 0.7528 0.7528 0.5993 0.4260 0.4260 0.3416 0.3416 0.3612 0.3074 0.1306 0.2400 0.2275 0.2107 0.1837 0.1881 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.60736852 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401037.36817861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.32013409 PAW double counting = 61448.76027780 -59826.27006900 entropy T*S EENTRO = -0.00828103 eigenvalues EBANDS = -2284.54218198 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.40293525 eV energy without entropy = -412.39465422 energy(sigma->0) = -412.40017491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12129 total energy-change (2. order) :-0.5111052E+00 (-0.5203968E-02) number of electron 674.0000008 magnetization 10.9789356 augmentation part 199.9160680 magnetization 8.6010810 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.312989 electrons x Angstroem Tr[quadrupol] -14419.045579 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002866 eV added-field ion interaction -9.285028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53695E+00 rms(broyden)= 0.53695E+00 rms(prec ) = 0.59352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0269 8.7378 2.1972 2.0554 2.0554 1.4254 1.4254 0.7411 0.7411 0.7757 0.7757 0.6228 0.5891 0.5891 0.3416 0.3416 0.3706 0.3042 0.1306 0.2456 0.2288 0.2288 0.2105 0.1838 0.1885 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.36433187 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401045.61672159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.83186087 PAW double counting = 61430.03275793 -59807.55913891 entropy T*S EENTRO = 0.00421287 eigenvalues EBANDS = -2277.06933844 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.91404045 eV energy without entropy = -412.91825332 energy(sigma->0) = -412.91544474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14638 total energy-change (2. order) :-0.8253733E+00 (-0.1944045E-01) number of electron 674.0000008 magnetization 8.1869033 augmentation part 199.9336623 magnetization 6.5199597 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.408677 electrons x Angstroem Tr[quadrupol] -14421.102415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004886 eV added-field ion interaction -9.684996 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44475E+00 rms(broyden)= 0.44474E+00 rms(prec ) = 0.47498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1315 11.9233 2.0597 2.0597 2.0310 1.4225 1.4225 0.9090 0.9090 0.7394 0.7394 0.7055 0.6313 0.6313 0.3416 0.3416 0.3956 0.3095 0.3095 0.1306 0.2450 0.2271 0.2107 0.1891 0.1837 0.1807 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.96234314 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401063.12875183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03197746 PAW double counting = 61379.26673988 -59756.81439830 entropy T*S EENTRO = 0.01117061 eigenvalues EBANDS = -2259.16648969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.73941378 eV energy without entropy = -413.75058439 energy(sigma->0) = -413.74313731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14605 total energy-change (2. order) :-0.1049037E+01 (-0.1557088E-01) number of electron 674.0000008 magnetization 7.4807469 augmentation part 199.8944794 magnetization 6.3676030 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.487892 electrons x Angstroem Tr[quadrupol] -14422.818077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006964 eV added-field ion interaction -11.562251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37334E+00 rms(broyden)= 0.37332E+00 rms(prec ) = 0.41326E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1766 13.5226 2.0905 2.0905 2.0003 1.5452 1.5452 0.9498 0.9498 0.7377 0.7377 0.7118 0.7118 0.6093 0.3416 0.3416 0.4282 0.3593 0.1306 0.3012 0.2699 0.2416 0.2274 0.2107 0.1838 0.1885 0.1749 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.08301008 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401082.99773655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.04954108 PAW double counting = 61362.65900895 -59740.32370532 entropy T*S EENTRO = 0.01043594 eigenvalues EBANDS = -2237.36700040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.78845127 eV energy without entropy = -414.79888721 energy(sigma->0) = -414.79192992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14095 total energy-change (2. order) :-0.6787350E+00 (-0.1112521E-01) number of electron 674.0000008 magnetization 5.5278966 augmentation part 199.8737310 magnetization 4.3806277 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.555157 electrons x Angstroem Tr[quadrupol] -14422.542154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009016 eV added-field ion interaction -34.689243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31743E+00 rms(broyden)= 0.31743E+00 rms(prec ) = 0.35869E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2551 15.7606 2.1818 2.1818 2.0229 1.6685 1.6685 1.0295 1.0295 0.7367 0.7367 0.7400 0.7400 0.5214 0.5214 0.4877 0.3416 0.3416 0.3627 0.3037 0.1306 0.2440 0.2440 0.2275 0.2106 0.1838 0.1885 0.1722 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.95396575 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401086.48534382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.38977186 PAW double counting = 61359.34714858 -59736.98448476 entropy T*S EENTRO = 0.00979328 eigenvalues EBANDS = -2210.79603208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46718625 eV energy without entropy = -415.47697953 energy(sigma->0) = -415.47045068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13110 total energy-change (2. order) :-0.2777372E+00 (-0.7039245E-02) number of electron 674.0000008 magnetization 3.0552449 augmentation part 199.9202516 magnetization 2.2355999 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.652035 electrons x Angstroem Tr[quadrupol] -14423.500547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012438 eV added-field ion interaction -27.124735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28663E+00 rms(broyden)= 0.28662E+00 rms(prec ) = 0.31760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3600 19.0968 2.2469 2.2469 1.9631 1.6347 1.6347 1.2541 1.2541 0.7374 0.7374 0.7881 0.7881 0.5773 0.5364 0.5364 0.3416 0.3416 0.3739 0.1306 0.3007 0.2986 0.2456 0.2106 0.2279 0.2279 0.1838 0.1885 0.1715 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.51505293 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401077.59768452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.01059895 PAW double counting = 61339.88696955 -59717.51237755 entropy T*S EENTRO = 0.00863903 eigenvalues EBANDS = -2227.15411675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74492342 eV energy without entropy = -415.75356245 energy(sigma->0) = -415.74780310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12838 total energy-change (2. order) :-0.3451034E+00 (-0.6033017E-02) number of electron 674.0000008 magnetization 2.1112114 augmentation part 200.0045499 magnetization 1.7885217 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.659729 electrons x Angstroem Tr[quadrupol] -14423.076647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012733 eV added-field ion interaction -43.191871 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30365E+00 rms(broyden)= 0.30364E+00 rms(prec ) = 0.35466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3734 20.3563 2.2575 2.2575 1.7138 1.6909 1.6909 1.3962 1.3962 0.7378 0.7378 0.8036 0.8036 0.6117 0.5378 0.5378 0.3416 0.3416 0.3838 0.3400 0.3029 0.1306 0.2516 0.2361 0.2279 0.2107 0.1838 0.1885 0.1953 0.1708 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.44762115 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401061.74630100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.46593571 PAW double counting = 61341.62237093 -59719.50691894 entropy T*S EENTRO = 0.00688278 eigenvalues EBANDS = -2226.47761235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09002678 eV energy without entropy = -416.09690955 energy(sigma->0) = -416.09232104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11308 total energy-change (2. order) :-0.5803348E-01 (-0.2097948E-02) number of electron 674.0000008 magnetization 2.1021492 augmentation part 200.0323153 magnetization 1.9718542 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.674741 electrons x Angstroem Tr[quadrupol] -14423.537000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013319 eV added-field ion interaction -30.082505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22000E+00 rms(broyden)= 0.21999E+00 rms(prec ) = 0.26072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3632 20.6937 2.2301 2.2301 1.9108 1.9108 1.4633 1.4633 1.4526 0.7378 0.7378 0.8159 0.8159 0.6142 0.5679 0.5679 0.4478 0.3416 0.3416 0.3744 0.3047 0.3047 0.1306 0.2408 0.2408 0.2279 0.2106 0.1885 0.1838 0.1657 0.1701 0.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.55640149 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401049.81103291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.25522921 PAW double counting = 61363.73771102 -59741.86742570 entropy T*S EENTRO = 0.00504696 eigenvalues EBANDS = -2251.12198527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14806025 eV energy without entropy = -416.15310722 energy(sigma->0) = -416.14974257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10511 total energy-change (2. order) :-0.2052083E+00 (-0.9036100E-03) number of electron 674.0000008 magnetization 1.9196654 augmentation part 200.0403732 magnetization 1.7877491 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.641480 electrons x Angstroem Tr[quadrupol] -14423.309657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012038 eV added-field ion interaction -20.943867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17272E+00 rms(broyden)= 0.17271E+00 rms(prec ) = 0.20248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3699 21.3953 2.0325 2.0325 2.1447 2.1447 1.5984 1.5984 1.3329 0.7374 0.7374 0.8514 0.8514 0.6525 0.6525 0.5596 0.4713 0.4713 0.3416 0.3416 0.3688 0.1306 0.3024 0.2914 0.2441 0.2345 0.2282 0.2106 0.1838 0.1885 0.1718 0.1655 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.69632049 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401036.39931728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.96289010 PAW double counting = 61394.82788664 -59773.15320488 entropy T*S EENTRO = 0.00347431 eigenvalues EBANDS = -2273.38931289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.35326855 eV energy without entropy = -416.35674286 energy(sigma->0) = -416.35442666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10730 total energy-change (2. order) :-0.1787154E+00 (-0.8746960E-03) number of electron 674.0000008 magnetization 1.4627469 augmentation part 200.0561743 magnetization 1.3581409 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.596128 electrons x Angstroem Tr[quadrupol] -14422.679533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010396 eV added-field ion interaction -15.905893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14718E+00 rms(broyden)= 0.14718E+00 rms(prec ) = 0.17242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 22.3105 2.2739 2.2739 1.9506 1.9506 1.6056 1.6056 1.3632 0.9330 0.9330 0.7371 0.7371 0.7459 0.7459 0.5710 0.5164 0.5164 0.3416 0.3416 0.3787 0.1306 0.3254 0.3017 0.2730 0.2389 0.2368 0.2282 0.2106 0.1838 0.1885 0.1716 0.1658 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.73593653 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -401016.82716146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67962103 PAW double counting = 61420.55850553 -59799.02440024 entropy T*S EENTRO = 0.00282294 eigenvalues EBANDS = -2297.75530322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53198393 eV energy without entropy = -416.53480687 energy(sigma->0) = -416.53292491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10591 total energy-change (2. order) :-0.1015363E+00 (-0.5970324E-03) number of electron 674.0000008 magnetization 1.1279417 augmentation part 200.0774595 magnetization 1.0971687 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.574781 electrons x Angstroem Tr[quadrupol] -14421.552309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009665 eV added-field ion interaction -29.055764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13849E+00 rms(broyden)= 0.13849E+00 rms(prec ) = 0.16594E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3840 22.8062 2.3548 2.3548 1.9502 1.9502 1.5396 1.5396 1.5475 1.0334 1.0334 0.7375 0.7375 0.7995 0.7995 0.5776 0.5404 0.5404 0.3416 0.3416 0.4007 0.3630 0.1306 0.3006 0.3006 0.2485 0.2106 0.2403 0.2294 0.2294 0.1838 0.1885 0.1717 0.1657 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.58679643 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400999.04004055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47579209 PAW double counting = 61420.29844759 -59798.74732652 entropy T*S EENTRO = 0.00223753 eigenvalues EBANDS = -2302.30742180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63352027 eV energy without entropy = -416.63575780 energy(sigma->0) = -416.63426611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10676 total energy-change (2. order) :-0.6686998E-01 (-0.4769301E-03) number of electron 674.0000008 magnetization 1.0466529 augmentation part 200.0947549 magnetization 1.0627954 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.549932 electrons x Angstroem Tr[quadrupol] -14421.375084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008847 eV added-field ion interaction -19.595655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13858E+00 rms(broyden)= 0.13857E+00 rms(prec ) = 0.16970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3774 22.9693 2.4880 2.4880 1.9721 1.9721 1.8212 1.5496 1.5496 1.0057 1.0057 0.7378 0.7378 0.8421 0.8421 0.5653 0.5653 0.5641 0.4677 0.3416 0.3416 0.3744 0.3229 0.3016 0.1306 0.2705 0.2439 0.2318 0.2287 0.2106 0.1838 0.1885 0.1910 0.1716 0.1657 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.04772297 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400983.02873467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32572422 PAW double counting = 61416.36875400 -59794.77415710 entropy T*S EENTRO = 0.00298898 eigenvalues EBANDS = -2327.74068361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70039025 eV energy without entropy = -416.70337924 energy(sigma->0) = -416.70138658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10961 total energy-change (2. order) :-0.4288187E-01 (-0.4493827E-03) number of electron 674.0000008 magnetization 1.2203336 augmentation part 200.1084465 magnetization 1.2258270 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.509593 electrons x Angstroem Tr[quadrupol] -14420.725818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007597 eV added-field ion interaction -15.117415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12129E+00 rms(broyden)= 0.12129E+00 rms(prec ) = 0.14963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3651 22.8614 2.6152 2.6152 1.9679 1.9679 1.9737 1.6230 1.6230 0.9710 0.9710 0.8820 0.8820 0.7378 0.7378 0.6179 0.6179 0.5323 0.5323 0.3416 0.3416 0.3982 0.3746 0.1306 0.3024 0.3024 0.2574 0.2418 0.2346 0.2283 0.2106 0.1838 0.1885 0.1655 0.1678 0.1719 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.52721355 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400964.71550103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20184347 PAW double counting = 61418.99028103 -59797.37992518 entropy T*S EENTRO = 0.00233334 eigenvalues EBANDS = -2350.46751225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74327212 eV energy without entropy = -416.74560546 energy(sigma->0) = -416.74404990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11793 total energy-change (2. order) :-0.9681030E-01 (-0.7431848E-03) number of electron 674.0000008 magnetization 1.5165956 augmentation part 200.1217509 magnetization 1.4443014 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.447646 electrons x Angstroem Tr[quadrupol] -14419.531078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005862 eV added-field ion interaction -11.944114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78951E-01 rms(broyden)= 0.78949E-01 rms(prec ) = 0.90607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 22.6846 2.8898 2.2813 2.2813 1.9313 1.9313 1.7896 1.7896 1.0126 1.0126 0.9187 0.9187 0.7376 0.7376 0.7119 0.7119 0.5422 0.5117 0.5117 0.3416 0.3416 0.3796 0.3427 0.1306 0.2999 0.2999 0.2510 0.2445 0.2324 0.2286 0.2106 0.1885 0.1838 0.1657 0.1668 0.1709 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.70224896 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400937.67867525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00391546 PAW double counting = 61429.45188919 -59807.87193173 entropy T*S EENTRO = 0.00194248 eigenvalues EBANDS = -2380.54746649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84008242 eV energy without entropy = -416.84202491 energy(sigma->0) = -416.84072992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12429 total energy-change (2. order) :-0.1258562E+00 (-0.1139443E-02) number of electron 674.0000008 magnetization 1.6108957 augmentation part 200.1446915 magnetization 1.4209650 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.368712 electrons x Angstroem Tr[quadrupol] -14417.579118 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003977 eV added-field ion interaction -15.338458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56358E-01 rms(broyden)= 0.56352E-01 rms(prec ) = 0.61594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 22.6642 3.2975 2.2145 2.2145 1.9365 1.9365 1.8110 1.8110 1.1341 1.1341 0.7375 0.7375 0.8520 0.8520 0.7266 0.7266 0.5473 0.5033 0.5033 0.3416 0.3416 0.3948 0.3721 0.3227 0.1306 0.3018 0.2752 0.2526 0.2421 0.2284 0.2332 0.2106 0.1885 0.1838 0.1714 0.1656 0.1670 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.30978981 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400901.64909183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76322882 PAW double counting = 61435.72689072 -59814.18477203 entropy T*S EENTRO = 0.00168777 eigenvalues EBANDS = -2413.03166680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96593860 eV energy without entropy = -416.96762637 energy(sigma->0) = -416.96650119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11127 total energy-change (2. order) :-0.4925584E-01 (-0.3838101E-03) number of electron 674.0000008 magnetization 1.4681672 augmentation part 200.1631061 magnetization 1.2257577 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.314063 electrons x Angstroem Tr[quadrupol] -14416.507707 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002886 eV added-field ion interaction -14.002110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63872E-01 rms(broyden)= 0.63870E-01 rms(prec ) = 0.76864E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3429 22.7222 3.5343 2.3361 2.3361 1.9727 1.9727 1.7701 1.7701 1.1844 1.1844 0.7376 0.7376 0.8191 0.8191 0.7554 0.7554 0.6129 0.6129 0.5349 0.5349 0.3416 0.3416 0.3897 0.3697 0.1306 0.3048 0.3048 0.2806 0.2452 0.2452 0.2323 0.2286 0.2106 0.1838 0.1885 0.1657 0.1668 0.1712 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.64723018 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400879.60958472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65341724 PAW double counting = 61435.36212581 -59813.84637079 entropy T*S EENTRO = 0.00182074 eigenvalues EBANDS = -2436.32182784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01519444 eV energy without entropy = -417.01701518 energy(sigma->0) = -417.01580136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10870 total energy-change (2. order) : 0.4695561E-03 (-0.2745836E-03) number of electron 674.0000008 magnetization 1.1505612 augmentation part 200.1792050 magnetization 0.9168452 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.257234 electrons x Angstroem Tr[quadrupol] -14415.617171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001936 eV added-field ion interaction -10.700958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63580E-01 rms(broyden)= 0.63578E-01 rms(prec ) = 0.76801E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3627 22.8513 4.5193 2.2275 2.2275 2.0128 2.0128 1.7623 1.7623 1.2803 1.2803 0.9165 0.9165 0.7377 0.7377 0.8404 0.8404 0.6736 0.6736 0.5375 0.5375 0.5186 0.3416 0.3416 0.3806 0.3591 0.1306 0.3037 0.3037 0.2709 0.2463 0.2439 0.2285 0.2327 0.2106 0.1838 0.1885 0.1657 0.1668 0.1712 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.94933159 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400859.55515134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60898677 PAW double counting = 61437.54729772 -59816.08809947 entropy T*S EENTRO = 0.00170420 eigenvalues EBANDS = -2459.57678931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01472489 eV energy without entropy = -417.01642908 energy(sigma->0) = -417.01529295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11548 total energy-change (2. order) :-0.5222327E-01 (-0.3694554E-03) number of electron 674.0000008 magnetization 0.6461642 augmentation part 200.1934398 magnetization 0.4578333 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.196745 electrons x Angstroem Tr[quadrupol] -14414.663657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001132 eV added-field ion interaction -6.423571 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62634E-01 rms(broyden)= 0.62632E-01 rms(prec ) = 0.76743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4004 23.0901 6.3729 2.0248 2.0248 2.1561 2.1561 1.7164 1.4916 1.4916 1.3381 1.0657 1.0657 0.9230 0.9230 0.7376 0.7376 0.7318 0.7318 0.5824 0.5424 0.5424 0.3416 0.3416 0.3838 0.3705 0.1306 0.3194 0.3036 0.3036 0.2683 0.2447 0.2447 0.2285 0.2326 0.2106 0.1838 0.1885 0.1657 0.1668 0.1712 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.22752211 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400836.90171626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51135205 PAW double counting = 61445.15611848 -59823.78319857 entropy T*S EENTRO = 0.00117956 eigenvalues EBANDS = -2486.37620047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06694816 eV energy without entropy = -417.06812772 energy(sigma->0) = -417.06734134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11949 total energy-change (2. order) :-0.1460085E+00 (-0.5186001E-03) number of electron 674.0000008 magnetization 0.3812492 augmentation part 200.2020267 magnetization 0.2809861 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.146565 electrons x Angstroem Tr[quadrupol] -14413.615185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000628 eV added-field ion interaction -4.347954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59204E-01 rms(broyden)= 0.59203E-01 rms(prec ) = 0.74109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4187 23.2451 7.2765 2.3212 2.3212 2.0364 2.0364 1.8842 1.5751 1.5751 1.2396 1.2396 0.7376 0.7376 0.8988 0.8988 0.8703 0.8703 0.6379 0.6379 0.5650 0.5196 0.5196 0.3416 0.3416 0.3846 0.3621 0.1306 0.3136 0.3019 0.2923 0.2657 0.2446 0.2446 0.2285 0.2327 0.2106 0.1838 0.1885 0.1657 0.1668 0.1712 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.30364299 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400814.39218095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32415227 PAW double counting = 61456.37552237 -59835.08859468 entropy T*S EENTRO = 0.00065871 eigenvalues EBANDS = -2510.83415228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21295663 eV energy without entropy = -417.21361534 energy(sigma->0) = -417.21317620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11213 total energy-change (2. order) :-0.8193124E-01 (-0.2542528E-03) number of electron 674.0000008 magnetization 0.1183930 augmentation part 200.2020397 magnetization 0.0704329 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.133404 electrons x Angstroem Tr[quadrupol] -14413.256417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000521 eV added-field ion interaction -3.559484 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50401E-01 rms(broyden)= 0.50400E-01 rms(prec ) = 0.63186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4404 23.4273 8.1127 2.4068 2.4068 2.0333 2.0333 1.9656 1.7384 1.7384 1.3322 1.3322 0.9470 0.9470 0.8898 0.8898 0.7376 0.7376 0.6730 0.6730 0.5860 0.5290 0.5290 0.3416 0.3416 0.3872 0.3795 0.3486 0.1306 0.3025 0.3025 0.2764 0.2552 0.2464 0.2434 0.2285 0.2326 0.2106 0.1838 0.1885 0.1657 0.1668 0.1712 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.09222040 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400807.21782828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23802470 PAW double counting = 61461.72503490 -59840.46550951 entropy T*S EENTRO = 0.00051742 eigenvalues EBANDS = -2518.76534246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29488788 eV energy without entropy = -417.29540530 energy(sigma->0) = -417.29506035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11593 total energy-change (2. order) :-0.6390124E-01 (-0.3367006E-03) number of electron 674.0000008 magnetization -0.0204807 augmentation part 200.1976682 magnetization -0.0128698 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.130183 electrons x Angstroem Tr[quadrupol] -14413.046509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000496 eV added-field ion interaction -3.473535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35068E-01 rms(broyden)= 0.35067E-01 rms(prec ) = 0.42099E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4470 23.5943 8.6953 2.3517 2.3517 2.0204 2.0204 2.1268 1.8076 1.8076 1.3961 1.3961 1.0175 1.0175 0.7376 0.7376 0.8797 0.8797 0.7014 0.7014 0.5427 0.5427 0.5564 0.5564 0.3416 0.3416 0.3861 0.3677 0.1306 0.3301 0.3026 0.3026 0.2709 0.2106 0.2285 0.2326 0.2503 0.2439 0.2439 0.1838 0.1885 0.1657 0.1668 0.1712 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.17819475 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400804.76843052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.18953689 PAW double counting = 61465.02623507 -59843.77261851 entropy T*S EENTRO = 0.00063001 eigenvalues EBANDS = -2521.31033175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35878911 eV energy without entropy = -417.35941913 energy(sigma->0) = -417.35899912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11118 total energy-change (2. order) :-0.3735144E-01 (-0.1552210E-03) number of electron 674.0000008 magnetization -0.1956742 augmentation part 200.1943396 magnetization -0.1629391 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.132448 electrons x Angstroem Tr[quadrupol] -14412.933767 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000513 eV added-field ion interaction -3.533968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27943E-01 rms(broyden)= 0.27943E-01 rms(prec ) = 0.32797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4305 23.6808 6.5741 2.9096 2.0347 2.0347 2.0046 1.6722 1.6722 1.2539 1.2539 1.0795 0.8487 0.8487 0.8997 0.6489 0.6489 0.6024 0.5808 0.4645 0.4645 0.4181 0.3787 0.3616 0.1284 0.3193 0.3193 0.2997 0.2997 0.1666 0.1681 0.1686 0.1796 0.1872 0.1872 0.2700 0.2239 0.2302 0.2425 0.2463 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.11774428 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400803.95871263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16365027 PAW double counting = 61464.69279747 -59843.43036448 entropy T*S EENTRO = 0.00077517 eigenvalues EBANDS = -2522.08002557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.39614055 eV energy without entropy = -417.39691572 energy(sigma->0) = -417.39639894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12568 total energy-change (2. order) : 0.3061183E-01 (-0.3435346E-03) number of electron 674.0000008 magnetization -0.0334434 augmentation part 200.1828257 magnetization 0.0388331 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.182552 electrons x Angstroem Tr[quadrupol] -14413.572519 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000975 eV added-field ion interaction -4.870847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18319E-01 rms(broyden)= 0.18317E-01 rms(prec ) = 0.19089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4428 23.3313 7.9401 2.8362 1.9729 1.9729 1.8978 1.8978 1.8592 1.3896 1.1728 1.1728 1.0125 0.8368 0.8368 0.7076 0.7076 0.6139 0.5895 0.4636 0.4636 0.5005 0.1280 0.3876 0.3742 0.3517 0.1666 0.1680 0.1686 0.1796 0.1872 0.1872 0.3200 0.3032 0.3032 0.2961 0.2694 0.2239 0.2302 0.2432 0.2455 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.78040305 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400819.41068377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24157869 PAW double counting = 61454.37221968 -59833.04620333 entropy T*S EENTRO = 0.00133622 eigenvalues EBANDS = -2505.40217421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36552872 eV energy without entropy = -417.36686494 energy(sigma->0) = -417.36597412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11148 total energy-change (2. order) :-0.3866863E-01 (-0.1020662E-03) number of electron 674.0000008 magnetization 0.1210800 augmentation part 200.1771850 magnetization 0.1500510 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.186712 electrons x Angstroem Tr[quadrupol] -14413.094820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001020 eV added-field ion interaction -12.223843 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11537E-01 rms(broyden)= 0.11536E-01 rms(prec ) = 0.12464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4595 23.0992 9.2043 2.7926 1.9859 1.9859 2.0399 2.0399 1.9399 1.3030 1.3030 1.1979 1.1979 0.8365 0.8365 0.7312 0.7312 0.6064 0.5722 0.5722 0.4648 0.4648 0.4364 0.1308 0.3857 0.3748 0.1666 0.1683 0.1684 0.1803 0.1874 0.1874 0.3316 0.3203 0.3097 0.2993 0.2911 0.2687 0.2234 0.2303 0.2426 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.42736274 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400819.35075516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20595077 PAW double counting = 61453.66955587 -59832.32461289 entropy T*S EENTRO = 0.00126385 eigenvalues EBANDS = -2498.13095749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.40419735 eV energy without entropy = -417.40546120 energy(sigma->0) = -417.40461863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11556 total energy-change (2. order) :-0.4251224E-01 (-0.1115777E-03) number of electron 674.0000008 magnetization 0.0869466 augmentation part 200.1719325 magnetization 0.0756947 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.198819 electrons x Angstroem Tr[quadrupol] -14412.855052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001156 eV added-field ion interaction -16.575728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11234E-01 rms(broyden)= 0.11233E-01 rms(prec ) = 0.15069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 23.1940 9.9460 2.7852 1.9733 1.9733 2.2634 2.0831 2.0831 1.4696 1.4696 1.1551 1.1551 0.8343 0.8343 0.7153 0.7153 0.7139 0.6190 0.6190 0.5296 0.4413 0.4413 0.3950 0.1345 0.3756 0.3581 0.1666 0.1684 0.1684 0.1817 0.1879 0.1879 0.3234 0.3162 0.3004 0.3004 0.2748 0.2691 0.2234 0.2291 0.2428 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.07534056 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400820.13423914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16709291 PAW double counting = 61453.59526847 -59832.24266957 entropy T*S EENTRO = 0.00112023 eigenvalues EBANDS = -2493.00661801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44670959 eV energy without entropy = -417.44782982 energy(sigma->0) = -417.44708300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10407 total energy-change (2. order) :-0.3664674E-01 (-0.3346111E-04) number of electron 674.0000008 magnetization 0.0166944 augmentation part 200.1718308 magnetization 0.0080502 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.208062 electrons x Angstroem Tr[quadrupol] -14412.762831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001266 eV added-field ion interaction -19.208651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79439E-02 rms(broyden)= 0.79435E-02 rms(prec ) = 0.10530E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 23.3167 10.2459 2.7525 1.9703 1.9703 2.4251 2.0593 2.0593 1.5700 1.5700 1.1265 1.1265 0.8468 0.8468 0.7811 0.7811 0.6732 0.6732 0.6158 0.5289 0.4881 0.4881 0.4746 0.1314 0.3921 0.3646 0.3646 0.1666 0.1682 0.1685 0.1812 0.1876 0.1876 0.3158 0.3080 0.3080 0.3003 0.2742 0.2233 0.2299 0.2675 0.2427 0.2455 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.44230772 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400821.01763684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13211546 PAW double counting = 61452.73877611 -59831.38915990 entropy T*S EENTRO = 0.00110697 eigenvalues EBANDS = -2489.48886081 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48335633 eV energy without entropy = -417.48446330 energy(sigma->0) = -417.48372532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9726 total energy-change (2. order) :-0.2001686E-01 (-0.1542860E-04) number of electron 674.0000008 magnetization -0.0267684 augmentation part 200.1722077 magnetization -0.0224600 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.214451 electrons x Angstroem Tr[quadrupol] -14412.758805 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001345 eV added-field ion interaction -20.438358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54412E-02 rms(broyden)= 0.54409E-02 rms(prec ) = 0.66252E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 18.1296 8.7283 1.8402 1.8402 2.0859 2.0859 1.9053 1.6852 1.6852 0.9820 0.9820 0.8743 0.8743 0.7304 0.7304 0.6086 0.6086 0.6628 0.5215 0.4014 0.3517 0.3517 0.3637 0.3100 0.3100 0.1491 0.3280 0.1660 0.1669 0.1693 0.1877 0.1989 0.3034 0.2924 0.2741 0.2655 0.2329 0.2329 0.2461 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.21252215 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400821.85396840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11335848 PAW double counting = 61452.18543634 -59830.83451921 entropy T*S EENTRO = 0.00117307 eigenvalues EBANDS = -2487.42537057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50337319 eV energy without entropy = -417.50454626 energy(sigma->0) = -417.50376421 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9191 total energy-change (2. order) :-0.9933567E-02 (-0.8800050E-05) number of electron 674.0000008 magnetization -0.0219059 augmentation part 200.1721765 magnetization -0.0099911 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.218322 electrons x Angstroem Tr[quadrupol] -14412.781596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001394 eV added-field ion interaction -20.807233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42259E-02 rms(broyden)= 0.42256E-02 rms(prec ) = 0.44615E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3449 18.1582 9.4074 1.8455 1.8455 2.2487 2.2487 2.0258 1.5557 1.5557 1.4655 0.9611 0.9611 0.8521 0.7770 0.7364 0.7364 0.6313 0.6313 0.5031 0.3983 0.3983 0.4234 0.3655 0.3587 0.1490 0.3100 0.3100 0.1660 0.1670 0.1693 0.3161 0.1877 0.1984 0.2905 0.2975 0.2718 0.2606 0.2327 0.2327 0.2461 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.84359840 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400822.70851206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10794205 PAW double counting = 61452.43874998 -59831.08817251 entropy T*S EENTRO = 0.00119782 eigenvalues EBANDS = -2486.20610538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51330676 eV energy without entropy = -417.51450458 energy(sigma->0) = -417.51370603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8957 total energy-change (2. order) :-0.6338229E-02 (-0.7877055E-05) number of electron 674.0000008 magnetization -0.0146595 augmentation part 200.1720100 magnetization -0.0059778 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.224849 electrons x Angstroem Tr[quadrupol] -14412.810832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001479 eV added-field ion interaction -21.429330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36360E-02 rms(broyden)= 0.36357E-02 rms(prec ) = 0.38960E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3442 18.1758 9.7140 2.3885 2.3885 1.8494 1.8494 2.0869 1.6377 1.6377 1.5225 0.9463 0.9463 0.8171 0.8171 0.7577 0.7577 0.6319 0.6319 0.5069 0.4169 0.4169 0.4262 0.4069 0.3643 0.1480 0.3463 0.1660 0.1670 0.1693 0.1877 0.1984 0.3092 0.3092 0.3026 0.2855 0.2855 0.2716 0.2607 0.2318 0.2318 0.2461 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.22141613 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400823.80642066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10271576 PAW double counting = 61452.03661219 -59830.68350413 entropy T*S EENTRO = 0.00119694 eigenvalues EBANDS = -2484.48965617 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51964499 eV energy without entropy = -417.52084192 energy(sigma->0) = -417.52004397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8028 total energy-change (2. order) :-0.1842165E-02 (-0.3463209E-05) number of electron 674.0000008 magnetization -0.0081298 augmentation part 200.1718636 magnetization -0.0018788 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.230300 electrons x Angstroem Tr[quadrupol] -14412.814691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001552 eV added-field ion interaction -22.635912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23221E-02 rms(broyden)= 0.23216E-02 rms(prec ) = 0.25506E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 18.1596 10.0834 3.0102 1.8466 1.8466 2.1621 2.0222 1.7628 1.7628 1.4748 0.9364 0.9364 0.8764 0.8764 0.8013 0.7173 0.7173 0.5886 0.5886 0.5434 0.4805 0.4805 0.4096 0.1360 0.3808 0.3689 0.1662 0.1672 0.1695 0.1878 0.1966 0.3310 0.2143 0.3101 0.2973 0.2864 0.2864 0.2775 0.2686 0.2386 0.2460 0.2460 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.01476180 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400824.96955244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10194727 PAW double counting = 61451.76112023 -59830.40660603 entropy T*S EENTRO = 0.00121368 eigenvalues EBANDS = -2482.12236661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52148715 eV energy without entropy = -417.52270083 energy(sigma->0) = -417.52189171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7208 total energy-change (2. order) :-0.8443278E-03 (-0.1931580E-05) number of electron 674.0000008 magnetization -0.0021864 augmentation part 200.1718076 magnetization 0.0024184 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.234144 electrons x Angstroem Tr[quadrupol] -14412.813206 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001604 eV added-field ion interaction -23.712397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17381E-02 rms(broyden)= 0.17377E-02 rms(prec ) = 0.20112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 18.2270 10.5364 3.2646 1.8379 1.8379 2.1761 1.8573 1.8573 1.8773 1.4738 0.9775 0.9775 0.9737 0.9737 0.8145 0.7212 0.7212 0.5963 0.5963 0.6117 0.4738 0.4738 0.4598 0.1195 0.3933 0.3709 0.3585 0.1662 0.1671 0.1696 0.1869 0.1938 0.2079 0.3201 0.3109 0.2995 0.2907 0.2763 0.2709 0.2509 0.2408 0.2461 0.2461 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.93822480 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400825.94840485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10265667 PAW double counting = 61451.70146257 -59830.34645583 entropy T*S EENTRO = 0.00120758 eigenvalues EBANDS = -2480.06901739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52233148 eV energy without entropy = -417.52353906 energy(sigma->0) = -417.52273401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6753 total energy-change (2. order) :-0.6795666E-03 (-0.1126823E-05) number of electron 674.0000008 magnetization 0.0032844 augmentation part 200.1717030 magnetization 0.0062892 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.236395 electrons x Angstroem Tr[quadrupol] -14412.830490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001635 eV added-field ion interaction -23.940302 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10140E-02 rms(broyden)= 0.10134E-02 rms(prec ) = 0.11805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1880 11.7762 8.9246 2.8345 2.4256 1.4380 1.4380 1.8455 1.5912 1.5912 1.2785 0.9322 0.8660 0.8660 0.6435 0.6435 0.7225 0.7225 0.6503 0.6503 0.4997 0.1028 0.4084 0.3908 0.3768 0.3424 0.1660 0.1666 0.1695 0.1878 0.1971 0.3154 0.3037 0.2945 0.2732 0.2693 0.2360 0.2456 0.2456 0.2462 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.71028868 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400826.52282818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10339561 PAW double counting = 61451.64847962 -59830.29210775 entropy T*S EENTRO = 0.00121171 eigenvalues EBANDS = -2479.26944569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52301105 eV energy without entropy = -417.52422276 energy(sigma->0) = -417.52341495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6241 total energy-change (2. order) :-0.4200813E-03 (-0.4948352E-06) number of electron 674.0000008 magnetization 0.0018454 augmentation part 200.1717216 magnetization 0.0030475 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.236771 electrons x Angstroem Tr[quadrupol] -14412.863034 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001640 eV added-field ion interaction -23.271951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99012E-03 rms(broyden)= 0.98961E-03 rms(prec ) = 0.11800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1960 12.1001 8.8922 3.0206 2.2727 1.4507 1.4507 1.9025 1.9025 1.5440 1.5440 0.9221 0.9221 0.7801 0.7801 0.8513 0.6948 0.6948 0.6284 0.6284 0.5084 0.1110 0.4045 0.4045 0.3906 0.3627 0.1659 0.1665 0.1694 0.1877 0.1918 0.3380 0.3159 0.3053 0.2841 0.2276 0.2721 0.2683 0.2460 0.2460 0.2462 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.37863404 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400826.54812035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10353186 PAW double counting = 61451.56371580 -59830.20617766 entropy T*S EENTRO = 0.00120705 eigenvalues EBANDS = -2479.91421682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52343113 eV energy without entropy = -417.52463818 energy(sigma->0) = -417.52383348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5149 total energy-change (2. order) :-0.4782414E-03 (-0.4376329E-06) number of electron 674.0000008 magnetization 0.0009633 augmentation part 200.1716768 magnetization 0.0019149 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.237591 electrons x Angstroem Tr[quadrupol] -14412.903911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001651 eV added-field ion interaction -22.643675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69876E-03 rms(broyden)= 0.69810E-03 rms(prec ) = 0.87905E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2012 12.2851 8.9429 3.1524 2.3211 2.3211 1.4843 1.4843 1.7513 1.5490 1.5490 0.8924 0.8924 0.9305 0.9305 0.8318 0.6361 0.6361 0.6694 0.5997 0.5997 0.5148 0.1106 0.4157 0.3919 0.3741 0.3485 0.1662 0.1662 0.1694 0.1877 0.1913 0.3194 0.3104 0.3045 0.2277 0.2751 0.2707 0.2667 0.2425 0.2470 0.2448 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.00689920 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400826.76682184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10378345 PAW double counting = 61451.54815047 -59830.19019910 entropy T*S EENTRO = 0.00120480 eigenvalues EBANDS = -2480.32492130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52390937 eV energy without entropy = -417.52511417 energy(sigma->0) = -417.52431097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4156 total energy-change (2. order) :-0.2253817E-03 (-0.1526467E-06) number of electron 674.0000008 magnetization -0.0017586 augmentation part 200.1717109 magnetization -0.0009949 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.237905 electrons x Angstroem Tr[quadrupol] -14412.942622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001656 eV added-field ion interaction -21.963820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51433E-03 rms(broyden)= 0.51345E-03 rms(prec ) = 0.65743E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2041 12.4121 9.0084 3.1758 2.5181 2.5181 1.4666 1.4666 1.6092 1.5510 1.5510 1.1739 1.0065 0.8751 0.8751 0.8192 0.7404 0.6657 0.6657 0.6314 0.6314 0.5347 0.1113 0.4097 0.4097 0.3878 0.3768 0.3485 0.1661 0.1664 0.1694 0.1880 0.1914 0.3195 0.3100 0.3057 0.2280 0.2744 0.2716 0.2672 0.2446 0.2446 0.2430 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.68674917 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400826.86962116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10394173 PAW double counting = 61451.51080614 -59830.15274481 entropy T*S EENTRO = 0.00120566 eigenvalues EBANDS = -2480.90246644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52413475 eV energy without entropy = -417.52534042 energy(sigma->0) = -417.52453664 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4591 total energy-change (2. order) :-0.2282950E-03 (-0.1591392E-06) number of electron 674.0000008 magnetization -0.0036041 augmentation part 200.1718202 magnetization -0.0025858 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.238455 electrons x Angstroem Tr[quadrupol] -14412.983589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001663 eV added-field ion interaction -21.303110 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41134E-03 rms(broyden)= 0.41021E-03 rms(prec ) = 0.49115E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2062 12.3936 8.9221 3.3404 2.5955 2.5955 1.5218 1.5218 1.6122 1.6122 1.5896 1.5896 0.8613 0.8613 0.8714 0.8537 0.8537 0.6538 0.6538 0.6216 0.6216 0.6246 0.5066 0.1113 0.4089 0.3926 0.3749 0.1663 0.1663 0.1693 0.1880 0.1914 0.3474 0.3368 0.3161 0.3071 0.2994 0.2275 0.2738 0.2706 0.2670 0.2449 0.2449 0.2426 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.34745224 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400827.01088745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10384962 PAW double counting = 61451.39211986 -59830.03371840 entropy T*S EENTRO = 0.00120865 eigenvalues EBANDS = -2481.42238252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52436305 eV energy without entropy = -417.52557170 energy(sigma->0) = -417.52476593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4321 total energy-change (2. order) :-0.1169601E-03 (-0.1460603E-06) number of electron 674.0000008 magnetization -0.0025816 augmentation part 200.1718186 magnetization -0.0012495 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.239251 electrons x Angstroem Tr[quadrupol] -14413.028096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001675 eV added-field ion interaction -20.660409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38409E-03 rms(broyden)= 0.38289E-03 rms(prec ) = 0.40999E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0922 11.1968 3.6612 3.6612 2.5429 1.5060 1.5060 1.9782 1.5221 1.3870 1.3870 1.2982 0.9875 0.9875 0.8286 0.6782 0.6782 0.7121 0.6736 0.6399 0.5121 0.1041 0.4225 0.3898 0.3747 0.1687 0.1658 0.1666 0.1959 0.3480 0.3178 0.3178 0.3094 0.2934 0.2327 0.2717 0.2692 0.2678 0.2404 0.2454 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.99014199 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400827.24872990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10391567 PAW double counting = 61451.33076284 -59829.97237832 entropy T*S EENTRO = 0.00121128 eigenvalues EBANDS = -2481.82739852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52448001 eV energy without entropy = -417.52569129 energy(sigma->0) = -417.52488377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3145 total energy-change (2. order) :-0.3152225E-04 (-0.5362863E-07) number of electron 674.0000008 magnetization -0.0014796 augmentation part 200.1717775 magnetization -0.0004880 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.239841 electrons x Angstroem Tr[quadrupol] -14413.072037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001683 eV added-field ion interaction -19.995755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29235E-03 rms(broyden)= 0.29080E-03 rms(prec ) = 0.31116E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0978 11.2024 3.9999 3.6236 2.7002 1.5232 1.5232 1.9651 1.5251 1.5251 1.4005 1.4005 1.0299 0.9449 0.8109 0.8109 0.6688 0.6688 0.6682 0.6682 0.5608 0.5169 0.1041 0.4047 0.3730 0.3730 0.1660 0.1664 0.1687 0.1926 0.3485 0.3177 0.3084 0.2930 0.2869 0.2702 0.2684 0.2670 0.2347 0.2389 0.2452 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.65478734 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400827.46885115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10426099 PAW double counting = 61451.35549013 -59829.99756531 entropy T*S EENTRO = 0.00121061 eigenvalues EBANDS = -2482.27183909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52451153 eV energy without entropy = -417.52572214 energy(sigma->0) = -417.52491507 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2977 total energy-change (2. order) :-0.2918313E-04 (-0.3305736E-07) number of electron 674.0000008 magnetization 0.0008458 augmentation part 200.1717550 magnetization 0.0014758 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.240144 electrons x Angstroem Tr[quadrupol] -14413.112479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001687 eV added-field ion interaction -19.304495 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21144E-03 rms(broyden)= 0.20929E-03 rms(prec ) = 0.22767E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1015 11.1979 4.4624 3.5726 2.8241 1.5755 1.5755 1.9678 1.5583 1.5583 1.4295 1.4295 1.0600 0.8891 0.8891 0.8487 0.6843 0.6843 0.6635 0.6354 0.5733 0.5331 0.1020 0.4443 0.3979 0.3740 0.1656 0.1687 0.1669 0.1911 0.3465 0.3419 0.3181 0.3136 0.2928 0.2359 0.2387 0.2387 0.2434 0.2708 0.2708 0.2653 0.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.34604282 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400827.59034038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10444736 PAW double counting = 61451.37528108 -59830.01759021 entropy T*S EENTRO = 0.00121039 eigenvalues EBANDS = -2482.84158671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52454071 eV energy without entropy = -417.52575110 energy(sigma->0) = -417.52494418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3155 total energy-change (2. order) :-0.1558650E-04 (-0.4324621E-07) number of electron 674.0000008 magnetization 0.0011636 augmentation part 200.1716943 magnetization 0.0012253 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.240536 electrons x Angstroem Tr[quadrupol] -14413.116808 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001693 eV added-field ion interaction -19.336041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16002E-03 rms(broyden)= 0.15715E-03 rms(prec ) = 0.19121E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1089 11.2713 4.5965 3.5595 3.0139 1.5904 1.5904 1.9199 1.7883 1.5371 1.5371 1.5608 1.0284 1.0284 0.9590 0.8465 0.6294 0.6294 0.7043 0.7043 0.6509 0.5494 0.4809 0.1038 0.4090 0.3866 0.3709 0.3526 0.1659 0.1665 0.1684 0.1888 0.2009 0.3185 0.3175 0.2956 0.2725 0.2725 0.2756 0.2704 0.2365 0.2489 0.2398 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.31449148 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400827.72020971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10468693 PAW double counting = 61451.38988515 -59830.03230435 entropy T*S EENTRO = 0.00121134 eigenvalues EBANDS = -2482.68031210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52455630 eV energy without entropy = -417.52576764 energy(sigma->0) = -417.52496008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3312 total energy-change (2. order) :-0.2739093E-04 (-0.4062258E-07) number of electron 674.0000008 magnetization 0.0021655 augmentation part 200.1716919 magnetization 0.0021118 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.239949 electrons x Angstroem Tr[quadrupol] -14413.628733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001684 eV added-field ion interaction -9.265982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60086E-03 rms(broyden)= 0.60007E-03 rms(prec ) = 0.87728E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1106 11.2437 4.6161 3.7140 3.0237 1.7291 1.7291 2.1362 1.7857 1.6054 1.6054 1.3693 1.0591 1.0591 1.0433 0.8421 0.0292 0.6144 0.6144 0.7031 0.7031 0.6906 0.6542 0.5393 0.4230 0.1762 0.1687 0.1659 0.1664 0.3906 0.3695 0.3584 0.3584 0.1967 0.3205 0.3171 0.2374 0.2397 0.2432 0.2487 0.2835 0.2681 0.2750 0.2750 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.38455935 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400827.80160383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10480578 PAW double counting = 61451.39665459 -59830.03927956 entropy T*S EENTRO = 0.00121142 eigenvalues EBANDS = -2492.66892640 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52458369 eV energy without entropy = -417.52579511 energy(sigma->0) = -417.52498750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2569 total energy-change (2. order) : 0.4542169E-05 (-0.1093257E-07) number of electron 674.0000008 magnetization 0.0021655 augmentation part 200.1716919 magnetization 0.0021118 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.239810 electrons x Angstroem Tr[quadrupol] -14413.847235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001682 eV added-field ion interaction -4.967608 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.68293489 Ewald energy TEWEN = 350881.14736164 -Hartree energ DENC = -400827.81363628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10484438 PAW double counting = 61451.39457765 -59830.03713652 entropy T*S EENTRO = 0.00121142 eigenvalues EBANDS = -2496.95536963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52457915 eV energy without entropy = -417.52579057 energy(sigma->0) = -417.52498296 -------------------------------------------------------------------------------------------------------- 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 -73.7786 2 -73.7764 3 -73.7833 4 -73.7691 5 -73.7776 6 -73.7545 7 -73.7742 8 -73.7727 9 -73.7641 10 -73.7719 11 -73.7743 12 -73.7768 13 -73.7612 14 -73.7712 15 -73.7726 16 -73.7564 17 -74.2988 18 -74.2914 19 -74.3024 20 -74.2920 21 -74.2941 22 -74.2948 23 -74.2889 24 -74.2740 25 -74.2978 26 -74.3031 27 -74.2902 28 -74.2819 29 -74.3071 30 -74.3026 31 -74.2717 32 -74.3059 33 -74.3129 34 -74.2859 35 -74.3256 36 -74.3018 37 -74.2912 38 -74.3006 39 -74.2970 40 -74.2985 41 -74.2967 42 -74.3144 43 -74.3070 44 -74.2933 45 -74.2893 46 -74.3003 47 -74.3035 48 -74.2901 49 -73.9287 50 -73.7589 51 -73.9883 52 -73.7726 53 -73.7881 54 -73.8020 55 -73.7881 56 -73.8114 57 -73.7696 58 -73.7836 59 -73.7974 60 -73.7986 61 -73.8175 62 -73.7753 63 -73.8209 64 -73.8127 65 -41.2999 66 -40.4236 67 -39.5701 68 -40.2763 69 -77.7139 70 -76.7057 71 -76.4848 72 -76.6560 73 -95.0504 E-fermi : -0.1294 XC(G=0): -5.1568 alpha+bet : -5.3912 Fermi energy: -0.1293695173 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2666 1.00000 2 -22.1458 1.00000 3 -21.0368 1.00000 4 -20.6563 1.00000 5 -10.8759 1.00000 6 -9.7317 1.00000 7 -9.5783 1.00000 8 -9.2271 1.00000 9 -8.3714 1.00000 10 -7.9034 1.00000 11 -7.8942 1.00000 12 -7.8915 1.00000 13 -7.8881 1.00000 14 -7.8867 1.00000 15 -7.8815 1.00000 16 -7.3147 1.00000 17 -7.2295 1.00000 18 -7.2014 1.00000 19 -6.9756 1.00000 20 -6.9624 1.00000 21 -6.9573 1.00000 22 -6.8793 1.00000 23 -6.8234 1.00000 24 -6.8164 1.00000 25 -6.8153 1.00000 26 -6.8100 1.00000 27 -6.8067 1.00000 28 -6.7980 1.00000 29 -6.7955 1.00000 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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) -37.65699 E6 (eV) : -19.9043 E8 (eV) : -17.7527 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65223 1353.65223 1353.65223 Ewald 386560.81184385763.66507************ -261.58957 123.64901 181.89656 Hartree396795.10671396146.47045************ -138.80071 105.13597 184.94984 E(xc) -2989.90802 -2990.63168 -3009.93429 -0.48117 0.07873 -0.11565 Local ************************801365.27585 378.41528 -223.29084 -366.19566 n-local 307.22466 308.58994 243.06437 -0.04104 -0.72984 -0.57664 augment 3335.54685 3336.57361 3451.54534 0.82602 -0.80944 -0.09734 Kinetic 9845.13122 9850.83364 10180.11615 19.63113 -3.89045 0.87496 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.62336 -39.55720 -26.60918 0.01024 -0.01023 -0.03658 ------------------------------------------------------------------------------------- Total -69.25379 -67.73823 -0.51135 -2.02982 0.13290 0.69949 in kB -35.87741 -35.09227 -0.26491 -1.05156 0.06885 0.36237 external pressure = -23.74 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 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0.592E+01 -.257E+01 -.193E-03 0.877E-04 -.691E-02 ----------------------------------------------------------------------------------------------- -.319E+02 0.160E+02 -.311E+01 0.384E-12 -.284E-13 -.327E-10 0.319E+02 -.160E+02 0.152E+01 -.145E-02 -.294E-03 0.159E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05192 6.38781 29.04931 -0.001842 -0.001369 0.020144 9.66718 8.78569 29.04744 -0.001598 0.001762 0.013695 8.28231 6.38776 29.05051 0.001465 0.003675 0.023778 6.89551 8.78771 29.04487 -0.000747 -0.000440 0.015227 12.43896 3.98512 29.05233 0.004352 0.000828 0.031826 11.05254 1.58608 29.04681 0.002783 0.004797 0.031477 9.66752 3.98557 29.04595 0.001387 0.001018 0.021388 2.73732 1.58704 29.05173 0.005557 0.006323 0.033817 15.21036 8.78861 29.04788 -0.000890 -0.000182 0.012772 13.82377 6.38769 29.05094 -0.004272 -0.004935 0.023386 12.43876 8.78711 29.04666 0.000444 -0.000228 0.017500 5.51011 6.38760 29.05185 0.001337 0.001297 0.019273 8.28267 1.58491 29.04722 0.000950 0.001830 0.026317 6.89614 3.98598 29.05158 -0.003354 0.000643 0.013419 5.50975 1.58494 29.05156 -0.008612 -0.000713 0.029058 4.12310 3.98603 29.04931 -0.005020 -0.001587 0.035821 12.43864 7.18316 2.29526 -0.001540 0.001469 -0.046341 11.05511 4.78492 2.29369 -0.005679 -0.000322 -0.038141 9.66758 7.18488 2.30063 0.004769 -0.001216 -0.047901 13.82933 4.78180 2.30592 -0.009553 0.000428 -0.043979 11.05152 9.58566 2.29478 0.005252 -0.001973 -0.043905 4.12410 2.38990 2.30707 0.008179 -0.010008 -0.021048 8.28372 9.58759 2.29160 0.003110 -0.002824 -0.042097 12.45075 2.39057 2.30637 -0.008408 -0.011569 -0.043602 8.28110 4.78569 2.29447 0.012058 -0.011886 -0.055795 6.89674 7.18501 2.29621 0.005569 0.002442 -0.058316 5.50699 4.78308 2.30098 0.012722 0.001041 -0.075768 15.21056 7.17993 2.29438 -0.006003 0.019123 -0.067953 9.66954 2.38454 2.29562 0.001821 0.005500 -0.038441 13.82510 9.58708 2.29496 -0.004475 0.003361 -0.047526 6.88922 2.38761 2.29664 0.015475 -0.015907 -0.054572 16.59863 9.58760 2.29267 0.006093 0.016899 -0.057305 5.50334 3.18260 4.56311 -0.019775 0.006857 -0.010186 4.12636 5.58184 4.55818 0.005776 -0.011052 0.000588 2.75714 3.18828 4.59004 -0.007452 0.005604 0.008187 12.43708 5.57906 4.55222 -0.006120 0.002403 -0.019168 6.89976 0.78200 4.55018 -0.007885 0.001282 -0.020192 11.05634 7.98161 4.55039 0.002942 -0.000445 -0.023146 4.12415 0.77628 4.55274 -0.004872 -0.004501 -0.008391 13.82849 7.98486 4.54442 -0.000000 0.011544 -0.036977 9.66748 5.57677 4.55528 0.005487 -0.004394 -0.024427 8.28539 3.17469 4.54251 0.015308 -0.013741 -0.057155 6.90159 5.58355 4.54756 0.015498 0.031644 -0.076084 11.05772 3.17770 4.54851 0.016088 -0.005578 -0.019146 8.28023 7.98162 4.55116 0.000952 0.009196 -0.027372 1.35283 0.78254 4.54815 0.016801 0.014755 -0.012455 5.50822 7.98787 4.54089 -0.000322 0.033485 -0.063212 9.66952 0.78104 4.55437 0.011637 0.009100 -0.029068 6.91386 3.96839 6.78935 -0.013386 0.009813 0.019900 5.51530 1.55702 6.84147 -0.025713 -0.009697 0.037385 4.12244 3.99081 6.89844 -0.068051 0.012949 0.141330 8.28798 1.56859 6.85583 0.005768 -0.020660 0.028316 5.52746 6.40398 6.81657 -0.036961 0.029509 0.011288 15.21258 8.77845 6.84697 -0.000215 0.020968 0.034714 13.81287 6.39147 6.82854 -0.003525 0.026370 0.044503 12.44140 8.77448 6.84393 -0.006432 0.005426 0.043369 2.73476 1.55801 6.84576 0.010636 0.021365 0.066626 12.42472 3.97479 6.84587 0.002796 0.010236 0.061077 11.05372 1.57241 6.84659 0.008794 0.005653 0.046213 9.67644 3.97398 6.85025 0.018852 0.004677 0.034471 9.66844 8.76829 6.84482 0.002792 0.018652 0.045742 8.29170 6.37714 6.86437 0.034213 0.028873 0.026371 6.89945 8.77382 6.84359 0.011808 0.031223 0.036623 11.04972 6.37427 6.84719 0.009545 0.013502 0.045748 7.59801 3.55269 9.42394 0.257032 -0.691531 -0.202518 7.57864 5.08024 9.17870 -1.148749 -1.017610 0.268836 5.36295 4.37113 9.36046 -0.784537 0.055023 -0.235251 4.15498 5.39448 9.31499 -0.067448 -0.076407 -0.107455 6.96217 4.28312 9.41233 1.305432 1.407625 -0.374232 4.36302 4.44325 9.20537 0.325899 -0.217766 0.148083 8.69973 4.33782 11.60738 -1.532420 -0.762600 0.658069 6.57462 5.52726 11.93451 -0.379085 -0.539426 0.435564 7.24987 4.23549 11.94221 1.997563 1.540398 -0.482777 ----------------------------------------------------------------------------------- total drift: 0.000331 0.000434 0.009040 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1815703134 eV energy without entropy= -455.1827817340 energy(sigma->0) = -455.18197412 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.790 4 0.375 0.213 7.203 7.791 5 0.375 0.213 7.202 7.790 6 0.375 0.212 7.204 7.792 7 0.375 0.213 7.202 7.790 8 0.375 0.213 7.202 7.790 9 0.375 0.213 7.204 7.792 10 0.375 0.213 7.203 7.790 11 0.375 0.213 7.203 7.791 12 0.375 0.213 7.202 7.790 13 0.375 0.213 7.204 7.791 14 0.375 0.213 7.202 7.791 15 0.374 0.213 7.202 7.790 16 0.375 0.212 7.203 7.790 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.198 7.836 19 0.366 0.273 7.197 7.835 20 0.365 0.273 7.198 7.836 21 0.365 0.273 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.200 7.836 25 0.365 0.273 7.197 7.836 26 0.366 0.273 7.197 7.836 27 0.365 0.273 7.198 7.837 28 0.365 0.273 7.199 7.837 29 0.365 0.273 7.195 7.833 30 0.365 0.273 7.196 7.833 31 0.365 0.272 7.200 7.837 32 0.365 0.273 7.195 7.833 33 0.366 0.276 7.195 7.838 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.191 7.832 36 0.366 0.274 7.198 7.838 37 0.365 0.273 7.199 7.838 38 0.365 0.273 7.198 7.837 39 0.366 0.274 7.198 7.838 40 0.366 0.274 7.199 7.839 41 0.365 0.272 7.199 7.836 42 0.367 0.276 7.197 7.839 43 0.367 0.276 7.199 7.841 44 0.366 0.273 7.199 7.838 45 0.365 0.273 7.200 7.838 46 0.366 0.274 7.198 7.837 47 0.367 0.275 7.199 7.841 48 0.366 0.274 7.199 7.839 49 0.371 0.228 7.211 7.809 50 0.374 0.213 7.210 7.798 51 0.352 0.227 7.181 7.760 52 0.376 0.216 7.206 7.798 53 0.377 0.218 7.217 7.811 54 0.376 0.216 7.201 7.794 55 0.377 0.217 7.210 7.804 56 0.376 0.217 7.200 7.794 57 0.374 0.213 7.207 7.794 58 0.375 0.214 7.206 7.795 59 0.376 0.216 7.201 7.793 60 0.377 0.218 7.205 7.800 61 0.377 0.217 7.199 7.793 62 0.378 0.218 7.208 7.805 63 0.377 0.218 7.199 7.794 64 0.377 0.217 7.200 7.794 65 1.175 0.650 0.366 2.190 66 1.080 0.554 0.305 1.938 67 1.130 0.711 0.333 2.174 68 1.169 0.622 0.348 2.139 69 0.148 0.640 0.000 0.788 70 0.147 0.638 0.000 0.785 71 0.155 0.619 0.000 0.774 72 0.155 0.622 0.000 0.777 73 0.523 0.692 0.099 1.314 -------------------------------------------------- tot 29.37 21.39 462.28 513.04 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): 4774.275 User time (sec): 4569.586 System time (sec): 204.690 Elapsed time (sec): 4777.076 Maximum memory used (kb): 207888. Average memory used (kb): N/A Minor page faults: 486218 Major page faults: 9 Voluntary context switches: 3441