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 2024.09.18 09:00:25 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 0.000- 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 0.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.80 19 2.80 3 0.414 0.665 0.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.80 26 2.80 19 2.80 4 0.164 0.915 0.000- 8 2.77 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 32 2.80 23 2.80 26 2.80 5 0.914 0.415 0.000- 8 2.77 7 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.79 24 2.80 20 2.80 6 0.914 0.165 0.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 29 2.80 32 2.80 24 2.81 7 0.664 0.415 0.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 18 2.80 29 2.80 25 2.80 8 0.164 0.165 0.000- 5 2.77 4 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.80 22 2.80 9 0.914 0.915 0.000- 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 2.80 10 0.914 0.665 0.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.80 28 2.80 20 2.80 11 0.664 0.915 0.000- 15 2.77 10 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 0.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.79 26 2.80 27 2.80 13 0.664 0.165 0.000- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 30 2.80 29 2.80 31 2.80 14 0.414 0.415 0.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.80 27 2.80 15 0.414 0.165 0.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.80 21 2.80 22 2.80 16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.77 27 2.80 20 2.80 22 2.80 17 0.748 0.748 0.079- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.80 1 2.80 11 2.80 18 0.748 0.498 0.079- 36 2.76 41 2.76 44 2.76 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.76 25 2.77 21 2.77 26 2.77 17 2.77 18 2.77 23 2.77 3 2.80 1 2.80 2 2.80 20 0.998 0.498 0.079- 36 2.76 34 2.76 22 2.76 27 2.76 24 2.76 28 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.498 0.998 0.079- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.80 2 2.80 11 2.80 22 0.247 0.249 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.77 31 2.77 35 2.77 23 2.77 21 2.77 16 2.80 8 2.80 15 2.80 23 0.248 0.998 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 32 2.77 26 2.77 22 2.77 8 2.79 2 2.79 4 2.80 24 0.998 0.249 0.079- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 29 2.78 32 2.78 35 2.78 8 2.80 5 2.80 6 2.81 25 0.498 0.499 0.079- 43 2.76 41 2.76 42 2.76 26 2.77 19 2.77 31 2.77 18 2.77 27 2.77 29 2.77 14 2.80 3 2.80 7 2.80 26 0.248 0.748 0.079- 47 2.76 45 2.76 43 2.76 25 2.77 19 2.77 28 2.77 32 2.77 23 2.77 27 2.77 12 2.80 3 2.80 4 2.80 27 0.247 0.498 0.079- 43 2.76 34 2.76 20 2.76 33 2.77 22 2.77 28 2.77 31 2.77 25 2.77 26 2.77 16 2.80 14 2.80 12 2.80 28 0.998 0.748 0.079- 40 2.75 47 2.76 27 2.77 20 2.77 34 2.77 26 2.77 17 2.77 30 2.78 32 2.78 12 2.79 10 2.80 9 2.80 29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.80 13 2.80 7 2.80 30 0.748 0.998 0.079- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.497 0.249 0.079- 42 2.75 37 2.76 22 2.77 33 2.77 27 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.80 32 0.998 0.998 0.079- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 26 2.77 23 2.77 28 2.78 24 2.78 9 2.80 4 2.80 6 2.80 33 0.331 0.331 0.157- 35 2.75 22 2.76 34 2.76 27 2.77 31 2.77 39 2.77 49 2.78 43 2.78 37 2.78 42 2.78 50 2.80 51 2.82 34 0.082 0.581 0.157- 35 2.76 27 2.76 20 2.76 33 2.76 28 2.77 43 2.77 47 2.77 40 2.77 36 2.77 53 2.79 55 2.79 51 2.83 35 0.082 0.332 0.158- 33 2.75 34 2.76 22 2.77 39 2.77 36 2.77 20 2.78 24 2.78 46 2.79 44 2.79 58 2.79 57 2.79 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.76 41 2.77 38 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.80 37 0.582 0.081 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.582 0.831 0.156- 19 2.76 17 2.76 21 2.76 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.332 0.081 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 35 2.77 33 2.77 46 2.77 37 2.78 50 2.79 57 2.79 61 2.81 40 0.832 0.831 0.156- 28 2.75 17 2.76 30 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- 25 2.76 18 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.81 62 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.75 25 2.76 48 2.77 37 2.77 49 2.77 44 2.77 41 2.77 43 2.78 33 2.78 60 2.81 52 2.82 43 0.331 0.581 0.157- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 42 2.78 49 2.78 53 2.78 62 2.81 44 0.832 0.331 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77 35 2.79 58 2.79 60 2.80 59 2.81 45 0.331 0.831 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 38 2.78 41 2.78 63 2.79 61 2.80 62 2.82 46 0.081 0.081 0.156- 24 2.76 32 2.76 23 2.76 44 2.77 48 2.77 47 2.77 45 2.77 39 2.77 35 2.79 57 2.79 59 2.80 63 2.81 47 0.081 0.831 0.156- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 34 2.77 43 2.77 53 2.78 54 2.80 63 2.80 48 0.831 0.081 0.157- 30 2.76 32 2.76 29 2.77 42 2.77 47 2.77 37 2.77 46 2.77 44 2.77 40 2.77 59 2.80 54 2.80 52 2.80 49 0.417 0.413 0.234- 66 2.71 60 2.76 52 2.76 42 2.77 62 2.77 33 2.78 43 2.78 65 2.78 50 2.79 51 2.80 53 2.80 50 0.417 0.162 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 51 2.80 33 2.80 51 0.165 0.414 0.237- 58 2.79 55 2.79 57 2.79 50 2.80 49 2.80 53 2.80 35 2.80 33 2.82 34 2.83 52 0.666 0.164 0.236- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.165 0.666 0.235- 63 2.74 54 2.76 62 2.76 47 2.78 43 2.78 34 2.79 51 2.80 49 2.80 55 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 47 2.80 40 2.80 55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 36 2.79 51 2.79 40 2.79 34 2.79 53 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.80 37 2.81 57 0.165 0.162 0.235- 63 2.75 61 2.77 59 2.77 50 2.78 35 2.79 46 2.79 58 2.79 51 2.79 39 2.79 58 0.914 0.414 0.236- 60 2.75 64 2.76 59 2.77 55 2.79 35 2.79 51 2.79 44 2.79 57 2.79 36 2.80 59 0.915 0.164 0.236- 58 2.77 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.77 44 2.80 41 2.81 42 2.81 61 0.415 0.913 0.236- 62 2.76 64 2.76 50 2.76 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.416 0.664 0.236- 66 2.75 64 2.76 53 2.76 61 2.76 49 2.77 60 2.77 63 2.77 41 2.81 43 2.81 45 2.82 63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.79 47 2.80 46 2.81 64 0.665 0.664 0.236- 55 2.76 62 2.76 61 2.76 58 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.496 0.371 0.327- 69 0.88 66 1.57 67 2.35 49 2.78 66 0.416 0.532 0.316- 69 1.00 65 1.57 67 2.31 49 2.71 62 2.75 67 0.255 0.457 0.323- 70 0.99 68 1.56 66 2.31 65 2.35 68 0.096 0.563 0.321- 70 0.97 67 1.56 69 0.414 0.448 0.328- 65 0.88 66 1.00 70 0.164 0.466 0.315- 68 0.97 67 0.99 71 0.561 0.445 0.397- 72 0.300 0.573 0.410- 73 0.434 0.445 0.406- 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) 0.664242870 0.665191950 0.000125650 0.414360460 0.915045300 0.000098160 0.414354230 0.665164080 0.000144440 0.164309750 0.915179560 0.000034010 0.914321760 0.415040140 0.000158060 0.914275910 0.165094120 0.000046530 0.664359260 0.415075950 0.000050860 0.164255360 0.165132870 0.000144510 0.914240430 0.915259830 0.000095150 0.914232440 0.665224410 0.000142380 0.664310350 0.915129300 0.000067030 0.164305140 0.665192860 0.000161650 0.664467910 0.165027990 0.000065470 0.414411620 0.415090780 0.000163160 0.414409370 0.165050790 0.000152000 0.164320050 0.415106870 0.000095400 0.747750750 0.748202850 0.079069810 0.747802420 0.498404930 0.079025340 0.497725980 0.748338710 0.079186050 0.998175320 0.498165150 0.079332140 0.497581030 0.998346270 0.079055570 0.247454270 0.248802190 0.079299430 0.247800220 0.998461910 0.078992090 0.998169350 0.248799070 0.079298570 0.497599430 0.498507740 0.079058440 0.247755010 0.748369760 0.079082500 0.247482270 0.498230300 0.079280040 0.997978610 0.747860360 0.079105360 0.747898240 0.248272750 0.079042350 0.747717440 0.998463530 0.079058890 0.497136930 0.248621080 0.079128660 0.997741670 0.998420050 0.079019520 0.330597210 0.331422630 0.156872690 0.081561420 0.581072510 0.156827430 0.082406610 0.331902430 0.157508560 0.831283290 0.581079570 0.156503050 0.581610840 0.081381270 0.156400940 0.581544100 0.831184300 0.156464650 0.331505510 0.080885850 0.156476670 0.831522680 0.831364530 0.156308910 0.581512370 0.580827110 0.156574180 0.581886600 0.330743990 0.156237060 0.331466210 0.581371700 0.156528360 0.831668240 0.330954720 0.156388520 0.331234000 0.831188080 0.156489240 0.081130890 0.081351560 0.156342260 0.080994570 0.831480220 0.156316860 0.831396030 0.081264280 0.156609870 0.417415780 0.413238880 0.234445580 0.416591220 0.161919900 0.235391640 0.164702590 0.414288740 0.237101170 0.665640740 0.163512930 0.235998150 0.165209210 0.666300160 0.235028720 0.914873150 0.914187520 0.235602570 0.913038420 0.665355270 0.235142990 0.665249240 0.913680410 0.235552770 0.165437550 0.162006130 0.235471600 0.913600850 0.413842570 0.235521710 0.915125320 0.163672900 0.235640990 0.665664930 0.413702150 0.235824970 0.415494850 0.913140980 0.235588850 0.415669370 0.663810590 0.236231650 0.165339010 0.913700990 0.235529480 0.664813800 0.663818940 0.235669410 0.496153440 0.371217240 0.326556080 0.415647750 0.531613270 0.316182320 0.255398400 0.457061600 0.323218550 0.095907300 0.563270920 0.321369720 0.413655420 0.447501900 0.327578650 0.164114390 0.466210520 0.315420900 0.561280930 0.445260600 0.396583830 0.300149090 0.573379240 0.410228330 0.433725010 0.444876870 0.406272240 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) 0.66424287 0.66519195 0.00012565 0.41436046 0.91504530 0.00009816 0.41435423 0.66516408 0.00014444 0.16430975 0.91517956 0.00003401 0.91432176 0.41504014 0.00015806 0.91427591 0.16509412 0.00004653 0.66435926 0.41507595 0.00005086 0.16425536 0.16513287 0.00014451 0.91424043 0.91525983 0.00009515 0.91423244 0.66522441 0.00014238 0.66431035 0.91512930 0.00006703 0.16430514 0.66519286 0.00016165 0.66446791 0.16502799 0.00006547 0.41441162 0.41509078 0.00016316 0.41440937 0.16505079 0.00015200 0.16432005 0.41510687 0.00009540 0.74775075 0.74820285 0.07906981 0.74780242 0.49840493 0.07902534 0.49772598 0.74833871 0.07918605 0.99817532 0.49816515 0.07933214 0.49758103 0.99834627 0.07905557 0.24745427 0.24880219 0.07929943 0.24780022 0.99846191 0.07899209 0.99816935 0.24879907 0.07929857 0.49759943 0.49850774 0.07905844 0.24775501 0.74836976 0.07908250 0.24748227 0.49823030 0.07928004 0.99797861 0.74786036 0.07910536 0.74789824 0.24827275 0.07904235 0.74771744 0.99846353 0.07905889 0.49713693 0.24862108 0.07912866 0.99774167 0.99842005 0.07901952 0.33059721 0.33142263 0.15687269 0.08156142 0.58107251 0.15682743 0.08240661 0.33190243 0.15750856 0.83128329 0.58107957 0.15650305 0.58161084 0.08138127 0.15640094 0.58154410 0.83118430 0.15646465 0.33150551 0.08088585 0.15647667 0.83152268 0.83136453 0.15630891 0.58151237 0.58082711 0.15657418 0.58188660 0.33074399 0.15623706 0.33146621 0.58137170 0.15652836 0.83166824 0.33095472 0.15638852 0.33123400 0.83118808 0.15648924 0.08113089 0.08135156 0.15634226 0.08099457 0.83148022 0.15631686 0.83139603 0.08126428 0.15660987 0.41741578 0.41323888 0.23444558 0.41659122 0.16191990 0.23539164 0.16470259 0.41428874 0.23710117 0.66564074 0.16351293 0.23599815 0.16520921 0.66630016 0.23502872 0.91487315 0.91418752 0.23560257 0.91303842 0.66535527 0.23514299 0.66524924 0.91368041 0.23555277 0.16543755 0.16200613 0.23547160 0.91360085 0.41384257 0.23552171 0.91512532 0.16367290 0.23564099 0.66566493 0.41370215 0.23582497 0.41549485 0.91314098 0.23558885 0.41566937 0.66381059 0.23623165 0.16533901 0.91370099 0.23552948 0.66481380 0.66381894 0.23566941 0.49615344 0.37121724 0.32655608 0.41564775 0.53161327 0.31618232 0.25539840 0.45706160 0.32321855 0.09590730 0.56327092 0.32136972 0.41365542 0.44750190 0.32757865 0.16411439 0.46621052 0.31542090 0.56128093 0.44526060 0.39658383 0.30014909 0.57337924 0.41022833 0.43372501 0.44487687 0.40627224 position of ions in cartesian coordinates (Angst): 11.05185215 6.38686499 0.00365044 9.66648043 8.78584112 0.00285178 8.28120738 6.38659739 0.00419633 6.89493757 8.78713022 0.00098807 12.43774773 3.98502318 0.00459202 11.05167621 1.58515727 0.00135181 9.66663709 3.98536701 0.00147761 2.73648845 1.58552933 0.00419836 15.20978872 8.78790094 0.00276434 13.82364137 6.38717665 0.00413648 12.43811542 8.78664765 0.00194738 5.50909776 6.38687372 0.00469632 8.28171339 1.58452232 0.00190206 6.89557490 3.98550940 0.00474019 5.50946585 1.58474123 0.00441597 4.12292396 3.98566389 0.00277160 12.43786239 7.18389720 2.29716860 11.05369304 4.78545328 2.29587664 9.66661599 7.18520166 2.30054565 13.82822305 4.78315102 2.30478992 11.05091327 9.58565845 2.29675489 4.12272308 2.38888338 2.30383961 8.28225955 9.58676877 2.29491064 12.44580854 2.38885343 2.30381463 8.28028752 4.78644041 2.29683827 6.89538505 7.18549979 2.29753727 5.50572570 4.78377656 2.30327628 15.21021498 7.18060877 2.29820141 9.66816023 2.38379995 2.29637082 13.82480057 9.58678433 2.29685134 6.88992570 2.38714445 2.29887833 16.59655309 9.58636685 2.29570755 5.50252277 3.18216658 4.55752982 4.12540951 5.57918909 4.55621491 2.75351824 3.18677340 4.57600338 12.43753978 5.57925688 4.54679089 6.89939399 0.78138526 4.54382435 11.05514943 7.98064664 4.54567528 4.12375496 0.77662847 4.54602449 13.82763596 7.98237713 4.54115065 9.66695515 5.57683287 4.54885739 8.28478101 3.17565059 4.53906324 6.89773738 5.58206177 4.54752621 11.05525315 3.17767392 4.54346352 8.28000743 7.98068294 4.54638968 1.35045832 0.78110000 4.54211955 5.50724745 7.98348793 4.54138162 9.66808879 0.78026197 4.54989427 6.91861581 3.96772831 6.81120928 5.51629987 1.55467988 6.83869461 4.12262988 3.97780858 6.88836058 8.28631778 1.56997541 6.85631519 5.52525935 6.39750551 6.82815091 15.21085933 8.77760512 6.84482263 13.81112880 6.38843311 6.83147073 12.44049295 8.77273608 6.84337582 2.73226235 1.55550782 6.84101764 12.42311641 3.97352467 6.84247345 11.05321507 1.57151137 6.84593883 9.67349733 3.97217642 6.85128389 9.66850079 8.76755672 6.84442403 8.28828520 6.37360181 6.86309892 6.89815249 8.77293368 6.84269919 11.05057078 6.37368198 6.84676450 7.55862749 3.56425599 9.48724136 7.55521631 5.10430438 9.18585863 5.36527442 4.38849377 9.39027807 4.18577862 5.40826647 9.33656510 7.06686040 4.29670596 9.51694949 4.40393434 4.47633746 9.16373754 8.69114508 4.27518604 11.52171632 6.50622181 5.50532187 11.91812194 7.27481821 4.27150164 11.80318798 -------------------------------------------------------------------------------------------------------- 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 4700 (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) : 0.4226335E+04 (-0.2538831E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14416.904551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010524 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64170184 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401966.37859404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09379084 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00250806 eigenvalues EBANDS = 2461.79659691 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4226.33531705 eV energy without entropy = 4226.33782510 energy(sigma->0) = 4226.33615307 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4330177E+04 (-0.3935548E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14416.904551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010524 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64170184 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401966.37859404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09379084 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00008004 eigenvalues EBANDS = -1868.38260642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.84145827 eV energy without entropy = -103.84137823 energy(sigma->0) = -103.84143159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3226262E+03 (-0.3016237E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14416.904551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010524 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64170184 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401966.37859404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09379084 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01369053 eigenvalues EBANDS = -2191.02253818 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.46761945 eV energy without entropy = -426.48130999 energy(sigma->0) = -426.47218296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.8530745E+01 (-0.8426955E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14416.904551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010524 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64170184 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401966.37859404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09379084 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01457805 eigenvalues EBANDS = -2199.55417114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.99836490 eV energy without entropy = -435.01294295 energy(sigma->0) = -435.00322425 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11216 total energy-change (2. order) :-0.2838353E+00 (-0.2830843E+00) number of electron 674.0000007 magnetization 69.8794137 augmentation part 188.3959858 magnetization 53.6167519 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14416.904551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10010E+02 rms(broyden)= 0.10009E+02 rms(prec ) = 0.10085E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64170184 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401966.37859404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.09379084 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01457843 eigenvalues EBANDS = -2199.83800680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.28220018 eV energy without entropy = -435.29677861 energy(sigma->0) = -435.28705965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.4766688E+02 (-0.1097808E+02) number of electron 674.0000007 magnetization 67.0266871 augmentation part 199.4874062 magnetization 50.7129621 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.751193 electrons x Angstroem Tr[quadrupol] -14404.299056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016508 eV added-field ion interaction 35.749186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71909E+01 rms(broyden)= 0.71903E+01 rms(prec ) = 0.76646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9217 0.9217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.38490254 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401117.27744009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.03078191 PAW double counting = 52123.68877622 -50415.74370623 entropy T*S EENTRO = 0.02007381 eigenvalues EBANDS = -2952.05111185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.61531784 eV energy without entropy = -387.63539165 energy(sigma->0) = -387.62200911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11212 total energy-change (2. order) :-0.3740283E+03 (-0.3979791E+02) number of electron 674.0000007 magnetization 65.4036182 augmentation part 182.5167159 magnetization 47.6826022 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.195555 electrons x Angstroem Tr[quadrupol] -14417.618572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.122958 eV added-field ion interaction -239.390140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14474E+02 rms(broyden)= 0.14474E+02 rms(prec ) = 0.19183E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6245 1.0901 0.1590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1113.13912692 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -402000.69820695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.79638783 PAW double counting = 56185.13647610 -54511.32275626 entropy T*S EENTRO = -0.00118218 eigenvalues EBANDS = -2125.02582001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -761.64356871 eV energy without entropy = -761.64238652 energy(sigma->0) = -761.64317464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10085 total energy-change (2. order) : 0.2648875E+03 (-0.1117779E+02) number of electron 674.0000007 magnetization 62.6506562 augmentation part 196.2564615 magnetization 50.0707765 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.482474 electrons x Angstroem Tr[quadrupol] -14420.707763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.180290 eV added-field ion interaction 95.920339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90878E+01 rms(broyden)= 0.90875E+01 rms(prec ) = 0.10350E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6391 1.4170 0.3383 0.1619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1449.39227455 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401713.29679504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.95260918 PAW double counting = 58213.82781747 -56564.88855598 entropy T*S EENTRO = 0.00607182 eigenvalues EBANDS = -2459.08192053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.75609269 eV energy without entropy = -496.76216451 energy(sigma->0) = -496.75811663 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) : 0.8833874E+02 (-0.6901157E+01) number of electron 674.0000007 magnetization 60.3495737 augmentation part 200.9572000 magnetization 48.2027417 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.192922 electrons x Angstroem Tr[quadrupol] -14398.274738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001089 eV added-field ion interaction -8.605518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54051E+01 rms(broyden)= 0.54050E+01 rms(prec ) = 0.70409E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7069 1.7001 0.6178 0.3856 0.1241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.04561903 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401088.41529265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.33119131 PAW double counting = 60902.96582630 -59282.84819834 entropy T*S EENTRO = -0.00123299 eigenvalues EBANDS = -2866.82767113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.41735263 eV energy without entropy = -408.41611964 energy(sigma->0) = -408.41694163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10294 total energy-change (2. order) : 0.1904691E+02 (-0.4044438E+01) number of electron 674.0000007 magnetization 58.5757694 augmentation part 200.2172604 magnetization 43.6935728 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.017116 electrons x Angstroem Tr[quadrupol] -14420.333035 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.119032 eV added-field ion interaction -77.939386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40350E+01 rms(broyden)= 0.40345E+01 rms(prec ) = 0.56415E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6980 1.8769 0.6359 0.4248 0.4248 0.1276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1275.59380710 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401647.14331592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.70883726 PAW double counting = 61310.29763532 -59683.25965568 entropy T*S EENTRO = 0.00841281 eigenvalues EBANDS = -2226.90857314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.37044641 eV energy without entropy = -389.37885922 energy(sigma->0) = -389.37325068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10345 total energy-change (2. order) :-0.4497823E+01 (-0.2442036E+01) number of electron 674.0000007 magnetization 56.9121657 augmentation part 199.4775343 magnetization 41.2339062 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.151129 electrons x Angstroem Tr[quadrupol] -14431.959722 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000668 eV added-field ion interaction -7.192233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49210E+01 rms(broyden)= 0.49208E+01 rms(prec ) = 0.64044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6783 2.1716 0.7243 0.4212 0.4212 0.1300 0.2016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.45932384 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401844.49931060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.46208324 PAW double counting = 61826.51021476 -60201.59351592 entropy T*S EENTRO = -0.00277407 eigenvalues EBANDS = -2104.53669609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.86826900 eV energy without entropy = -393.86549493 energy(sigma->0) = -393.86734431 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9922 total energy-change (2. order) : 0.1850097E+02 (-0.7518705E+00) number of electron 674.0000007 magnetization 56.0527566 augmentation part 200.5175110 magnetization 40.2673651 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.307330 electrons x Angstroem Tr[quadrupol] -14424.012839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002763 eV added-field ion interaction 14.625806 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28936E+01 rms(broyden)= 0.28929E+01 rms(prec ) = 0.36177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6373 2.0309 0.6651 0.6651 0.3580 0.3580 0.1289 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.27526865 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401669.17188717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72519675 PAW double counting = 62586.10593368 -60970.28745854 entropy T*S EENTRO = 0.00087768 eigenvalues EBANDS = -2273.34763129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.36729441 eV energy without entropy = -375.36817209 energy(sigma->0) = -375.36758697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10168 total energy-change (2. order) : 0.4672384E+00 (-0.3059759E+00) number of electron 674.0000007 magnetization 55.2518560 augmentation part 200.9237565 magnetization 38.8218228 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.376339 electrons x Angstroem Tr[quadrupol] -14420.028526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004143 eV added-field ion interaction 12.295662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24177E+01 rms(broyden)= 0.24177E+01 rms(prec ) = 0.31718E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6111 2.0814 0.6114 0.5493 0.5493 0.3706 0.3706 0.1292 0.2272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.94374385 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401579.34538985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.67293756 PAW double counting = 62261.38373921 -60642.43949828 entropy T*S EENTRO = 0.00392451 eigenvalues EBANDS = -2362.45191882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.90005598 eV energy without entropy = -374.90398049 energy(sigma->0) = -374.90136415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) : 0.6925884E+00 (-0.1629428E+00) number of electron 674.0000007 magnetization 53.9831333 augmentation part 200.9403903 magnetization 38.2402389 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.342102 electrons x Angstroem Tr[quadrupol] -14416.215395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003424 eV added-field ion interaction 9.135665 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14645E+01 rms(broyden)= 0.14644E+01 rms(prec ) = 0.16599E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6170 2.1358 0.7251 0.7251 0.6237 0.3739 0.3739 0.1291 0.2452 0.2211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.78446704 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401510.87749750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.14638072 PAW double counting = 62357.08930294 -60739.00338751 entropy T*S EENTRO = -0.01624400 eigenvalues EBANDS = -2423.66289517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.20746763 eV energy without entropy = -374.19122363 energy(sigma->0) = -374.20205296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10462 total energy-change (2. order) :-0.3591535E+01 (-0.1245221E+00) number of electron 674.0000007 magnetization 51.7933594 augmentation part 201.0520281 magnetization 35.7070645 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.345142 electrons x Angstroem Tr[quadrupol] -14412.228769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003485 eV added-field ion interaction 8.187083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13617E+01 rms(broyden)= 0.13615E+01 rms(prec ) = 0.16039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6314 2.0761 0.8595 0.8595 0.6181 0.6181 0.3564 0.3564 0.1291 0.2254 0.2153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.83582350 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401436.41682992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.11326034 PAW double counting = 62484.44904827 -60867.61064047 entropy T*S EENTRO = -0.00958200 eigenvalues EBANDS = -2496.49248828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.79900272 eV energy without entropy = -377.78942072 energy(sigma->0) = -377.79580872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10756 total energy-change (2. order) :-0.5575878E+01 (-0.1491924E+00) number of electron 674.0000007 magnetization 49.6012116 augmentation part 200.8264647 magnetization 34.3220430 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.383292 electrons x Angstroem Tr[quadrupol] -14411.758468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004298 eV added-field ion interaction 9.092030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14740E+01 rms(broyden)= 0.14740E+01 rms(prec ) = 0.18188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6496 1.8214 1.1567 1.1567 0.6707 0.6707 0.3456 0.3456 0.4098 0.1291 0.2437 0.1955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.73995728 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401445.99246391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.37230050 PAW double counting = 62379.33371016 -60760.13642843 entropy T*S EENTRO = -0.01715521 eigenvalues EBANDS = -2493.00720728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37488105 eV energy without entropy = -383.35772584 energy(sigma->0) = -383.36916264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10737 total energy-change (2. order) :-0.3184503E+01 (-0.1282310E+00) number of electron 674.0000007 magnetization 47.1945903 augmentation part 200.5263981 magnetization 31.6884795 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.395395 electrons x Angstroem Tr[quadrupol] -14412.703380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004574 eV added-field ion interaction 9.379114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10451E+01 rms(broyden)= 0.10451E+01 rms(prec ) = 0.12847E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6745 1.8381 1.8381 0.9331 0.6710 0.6710 0.6482 0.3471 0.3471 0.1291 0.2562 0.2245 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.02676545 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401481.26765506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21538720 PAW double counting = 62266.48214524 -60644.87037899 entropy T*S EENTRO = -0.00745325 eigenvalues EBANDS = -2461.47060018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.55938375 eV energy without entropy = -386.55193050 energy(sigma->0) = -386.55689934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10712 total energy-change (2. order) :-0.4054007E+01 (-0.9406325E-01) number of electron 674.0000007 magnetization 44.9873775 augmentation part 200.3735358 magnetization 30.2598536 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.453244 electrons x Angstroem Tr[quadrupol] -14413.033426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006010 eV added-field ion interaction 10.751364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78881E+00 rms(broyden)= 0.78879E+00 rms(prec ) = 0.93312E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6737 1.9587 1.9587 0.9323 0.6622 0.6622 0.6780 0.3563 0.3563 0.4032 0.1291 0.2377 0.2377 0.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.39757965 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401494.53916166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.23297966 PAW double counting = 62278.54427914 -60656.49798735 entropy T*S EENTRO = -0.00741246 eigenvalues EBANDS = -2451.07607352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.61339070 eV energy without entropy = -390.60597824 energy(sigma->0) = -390.61091988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10641 total energy-change (2. order) :-0.3095452E+01 (-0.5811742E-01) number of electron 674.0000007 magnetization 41.0239687 augmentation part 200.4004765 magnetization 27.0030968 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.535337 electrons x Angstroem Tr[quadrupol] -14413.101546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008384 eV added-field ion interaction 27.073878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69783E+00 rms(broyden)= 0.69782E+00 rms(prec ) = 0.82266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7173 2.1383 2.1383 0.9319 0.9319 0.7012 0.7012 0.6798 0.3535 0.3535 0.1291 0.3243 0.2446 0.2259 0.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.71771968 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401481.93036260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.92825502 PAW double counting = 62312.32986495 -60690.79532794 entropy T*S EENTRO = -0.01259351 eigenvalues EBANDS = -2480.27880410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.70884266 eV energy without entropy = -393.69624915 energy(sigma->0) = -393.70464482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11766 total energy-change (2. order) :-0.4109888E+01 (-0.1424242E+00) number of electron 674.0000007 magnetization 37.7516587 augmentation part 200.4994585 magnetization 25.2514389 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.617448 electrons x Angstroem Tr[quadrupol] -14412.715316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011153 eV added-field ion interaction 36.753213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70813E+00 rms(broyden)= 0.70812E+00 rms(prec ) = 0.82423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7352 2.2678 2.2678 1.0907 1.0907 0.7010 0.7010 0.5565 0.5565 0.3508 0.3508 0.1291 0.3117 0.2401 0.2265 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.39428513 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401456.39082685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.11799241 PAW double counting = 62313.45695751 -60692.54698805 entropy T*S EENTRO = -0.01685635 eigenvalues EBANDS = -2516.16569997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.81873033 eV energy without entropy = -397.80187398 energy(sigma->0) = -397.81311155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11671 total energy-change (2. order) :-0.2856484E+01 (-0.1078292E+00) number of electron 674.0000007 magnetization 34.4804270 augmentation part 200.4717661 magnetization 23.2448313 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.638399 electrons x Angstroem Tr[quadrupol] -14412.730029 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011923 eV added-field ion interaction 36.095578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65019E+00 rms(broyden)= 0.65018E+00 rms(prec ) = 0.74324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7695 2.5887 2.3792 1.2811 1.2811 0.6823 0.6823 0.6500 0.6500 0.3516 0.3516 0.3539 0.1291 0.2764 0.2425 0.2254 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.73587987 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401452.44796323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.16089603 PAW double counting = 62261.83149040 -60640.70934315 entropy T*S EENTRO = -0.01731066 eigenvalues EBANDS = -2520.56126950 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.67521439 eV energy without entropy = -400.65790373 energy(sigma->0) = -400.66944417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11829 total energy-change (2. order) :-0.2906399E+01 (-0.9312514E-01) number of electron 674.0000007 magnetization 29.8289187 augmentation part 200.3485398 magnetization 19.8056625 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.607959 electrons x Angstroem Tr[quadrupol] -14413.215386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010813 eV added-field ion interaction 34.374451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63184E+00 rms(broyden)= 0.63184E+00 rms(prec ) = 0.72069E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8343 3.7490 2.3629 1.4197 1.4197 0.6809 0.6809 0.6931 0.6931 0.4787 0.3522 0.3522 0.1291 0.3015 0.2444 0.1876 0.2262 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.01586338 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401460.07478426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.03391065 PAW double counting = 62189.34328367 -60567.74746323 entropy T*S EENTRO = -0.01651815 eigenvalues EBANDS = -2512.46831131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.58161341 eV energy without entropy = -403.56509526 energy(sigma->0) = -403.57610736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12501 total energy-change (2. order) :-0.3235282E+01 (-0.1349634E+00) number of electron 674.0000007 magnetization 25.4566417 augmentation part 200.1831429 magnetization 17.4348817 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.507802 electrons x Angstroem Tr[quadrupol] -14414.069087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007544 eV added-field ion interaction 25.681326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62424E+00 rms(broyden)= 0.62423E+00 rms(prec ) = 0.72095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8732 4.6549 2.4705 1.4564 1.4564 0.6860 0.6860 0.7115 0.7115 0.5937 0.3522 0.3522 0.1291 0.3103 0.3103 0.2397 0.2264 0.1871 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.32600736 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401475.72440063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.58598015 PAW double counting = 62072.22318690 -60449.97311299 entropy T*S EENTRO = -0.02476804 eigenvalues EBANDS = -2489.56219414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.81689555 eV energy without entropy = -406.79212751 energy(sigma->0) = -406.80863953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12061 total energy-change (2. order) :-0.2402632E+01 (-0.9045448E-01) number of electron 674.0000007 magnetization 24.9927730 augmentation part 200.1021035 magnetization 19.0521862 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.350480 electrons x Angstroem Tr[quadrupol] -14415.178163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003594 eV added-field ion interaction 14.587920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64901E+00 rms(broyden)= 0.64901E+00 rms(prec ) = 0.75160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8354 4.6045 2.3986 1.4373 1.4373 0.6853 0.6853 0.7138 0.7138 0.6203 0.3521 0.3521 0.2632 0.1291 0.3345 0.3039 0.2408 0.2263 0.1874 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.23655133 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401493.32351698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.66353848 PAW double counting = 61959.60089884 -60336.99204872 entropy T*S EENTRO = -0.02492003 eigenvalues EBANDS = -2461.71243637 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.21952761 eV energy without entropy = -409.19460758 energy(sigma->0) = -409.21122093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10745 total energy-change (2. order) :-0.1382049E-01 (-0.3640957E-02) number of electron 674.0000007 magnetization 26.3164145 augmentation part 200.0892656 magnetization 20.6000947 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.356356 electrons x Angstroem Tr[quadrupol] -14416.144729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003715 eV added-field ion interaction 28.654513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62428E+00 rms(broyden)= 0.62428E+00 rms(prec ) = 0.71553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8306 4.6377 2.3413 1.4280 1.4280 0.8124 0.6866 0.6866 0.7227 0.7227 0.6386 0.3520 0.3520 0.3434 0.1291 0.3048 0.2403 0.2265 0.1880 0.1880 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.30302301 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401496.33835547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.66228662 PAW double counting = 61948.29013195 -60325.65216142 entropy T*S EENTRO = -0.02493202 eigenvalues EBANDS = -2472.80574661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.23334810 eV energy without entropy = -409.20841608 energy(sigma->0) = -409.22503743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10411 total energy-change (2. order) : 0.5897353E+00 (-0.4168842E-02) number of electron 674.0000007 magnetization 28.4667925 augmentation part 200.1138147 magnetization 22.0030961 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.416354 electrons x Angstroem Tr[quadrupol] -14415.173883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005071 eV added-field ion interaction 26.025461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59877E+00 rms(broyden)= 0.59876E+00 rms(prec ) = 0.67984E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8923 4.5731 2.5131 2.2904 1.3979 1.3979 0.6899 0.6899 0.7420 0.7420 0.6217 0.3519 0.3519 0.4172 0.4172 0.1291 0.2907 0.2816 0.2412 0.2261 0.1872 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.67261468 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401487.74739380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.17223414 PAW double counting = 61985.81339666 -60363.28062244 entropy T*S EENTRO = -0.02765962 eigenvalues EBANDS = -2478.57858828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.64361282 eV energy without entropy = -408.61595320 energy(sigma->0) = -408.63439294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11705 total energy-change (2. order) : 0.6179504E+00 (-0.9640434E-02) number of electron 674.0000007 magnetization 30.9482331 augmentation part 200.1353167 magnetization 23.2657044 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.507581 electrons x Angstroem Tr[quadrupol] -14414.307419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007537 eV added-field ion interaction 27.184592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55793E+00 rms(broyden)= 0.55793E+00 rms(prec ) = 0.62335E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9399 4.6746 3.9275 2.2934 1.3822 1.3822 0.6917 0.6917 0.7510 0.7510 0.5578 0.5578 0.4807 0.3520 0.3520 0.1291 0.3076 0.3076 0.2258 0.2432 0.2432 0.1872 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.82927991 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401476.64647930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.76132664 PAW double counting = 62023.08189477 -60400.54756456 entropy T*S EENTRO = -0.02461972 eigenvalues EBANDS = -2490.81190596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.02566238 eV energy without entropy = -408.00104265 energy(sigma->0) = -408.01745580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11819 total energy-change (2. order) : 0.3000157E+00 (-0.8117217E-02) number of electron 674.0000007 magnetization 34.2556775 augmentation part 200.1476682 magnetization 25.3275867 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.587537 electrons x Angstroem Tr[quadrupol] -14413.327307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010099 eV added-field ion interaction 27.960839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54088E+00 rms(broyden)= 0.54087E+00 rms(prec ) = 0.59583E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0200 5.7772 4.8769 2.3757 1.3872 1.3872 0.6919 0.6919 0.7662 0.7662 0.6735 0.6735 0.6217 0.3520 0.3520 0.3573 0.1291 0.3031 0.2555 0.2425 0.2259 0.1873 0.1873 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.60296530 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401465.44233611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.16743203 PAW double counting = 62049.35023643 -60426.74673333 entropy T*S EENTRO = -0.01398999 eigenvalues EBANDS = -2502.97562688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.72564671 eV energy without entropy = -407.71165673 energy(sigma->0) = -407.72098338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12004 total energy-change (2. order) : 0.4741924E-01 (-0.1031325E-01) number of electron 674.0000007 magnetization 33.6695229 augmentation part 200.1414578 magnetization 23.6275927 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.666834 electrons x Angstroem Tr[quadrupol] -14412.022337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013009 eV added-field ion interaction 29.744989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59631E+00 rms(broyden)= 0.59631E+00 rms(prec ) = 0.64079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9387 5.0094 4.5194 2.3414 1.3888 1.3888 0.6917 0.6917 0.7646 0.7646 0.6542 0.6542 0.6261 0.3520 0.3520 0.2576 0.3590 0.1291 0.3027 0.2562 0.2424 0.2259 0.1873 0.1873 0.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.38420595 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401448.31137580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.56561083 PAW double counting = 62056.02090485 -60433.25025146 entropy T*S EENTRO = -0.00913182 eigenvalues EBANDS = -2522.41059586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.67822748 eV energy without entropy = -407.66909566 energy(sigma->0) = -407.67518354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10075 total energy-change (2. order) :-0.2338739E+00 (-0.6156919E-03) number of electron 674.0000007 magnetization 20.3244350 augmentation part 200.1375828 magnetization 10.4421368 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.646914 electrons x Angstroem Tr[quadrupol] -14412.257953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012243 eV added-field ion interaction 28.856418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58498E+00 rms(broyden)= 0.58498E+00 rms(prec ) = 0.63188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0449 8.6915 2.3080 1.9940 1.9940 1.4415 1.4415 0.9129 0.9129 0.6896 0.6896 0.6525 0.6525 0.6178 0.3520 0.3520 0.3780 0.1291 0.3352 0.3000 0.2424 0.2505 0.2259 0.1872 0.1872 0.1835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.49640063 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401451.94716597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.30352289 PAW double counting = 62050.44753560 -60427.67519050 entropy T*S EENTRO = -0.00925028 eigenvalues EBANDS = -2517.86035960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.91210140 eV energy without entropy = -407.90285111 energy(sigma->0) = -407.90901797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17228 total energy-change (2. order) :-0.3573713E+01 (-0.2105499E+00) number of electron 674.0000007 magnetization 13.6853597 augmentation part 200.0406518 magnetization 9.2047471 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.097188 electrons x Angstroem Tr[quadrupol] -14418.330534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000276 eV added-field ion interaction 2.595357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58172E+00 rms(broyden)= 0.58168E+00 rms(prec ) = 0.60633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1267 10.6422 2.3393 2.3393 2.2558 1.4793 1.4793 0.9688 0.9688 0.6890 0.6890 0.6581 0.6581 0.5226 0.5226 0.3520 0.3520 0.3758 0.1291 0.3039 0.2978 0.2260 0.2423 0.2476 0.1872 0.1872 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.24730586 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401540.99987114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.91058751 PAW double counting = 61847.78171073 -60224.77240609 entropy T*S EENTRO = -0.02446015 eigenvalues EBANDS = -2402.96108738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.48581483 eV energy without entropy = -411.46135467 energy(sigma->0) = -411.47766144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16045 total energy-change (2. order) :-0.1719942E+01 (-0.3727027E-01) number of electron 674.0000007 magnetization 6.5354082 augmentation part 199.9520101 magnetization 4.2843276 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.172096 electrons x Angstroem Tr[quadrupol] -14422.422438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000866 eV added-field ion interaction -4.082270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53653E+00 rms(broyden)= 0.53651E+00 rms(prec ) = 0.56660E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1918 12.9962 2.3784 2.3784 2.2136 1.5327 1.5327 0.9778 0.9778 0.6887 0.6887 0.6932 0.6932 0.5476 0.5476 0.3520 0.3520 0.3894 0.1291 0.3150 0.3043 0.2415 0.2253 0.2345 0.2313 0.1873 0.1873 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.56908942 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401600.40795187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.35164535 PAW double counting = 61803.92503467 -60180.86312312 entropy T*S EENTRO = 0.00645721 eigenvalues EBANDS = -2337.11931454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.20575703 eV energy without entropy = -413.21221424 energy(sigma->0) = -413.20790944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15650 total energy-change (2. order) :-0.1029409E+01 (-0.2730576E-01) number of electron 674.0000007 magnetization 3.3888937 augmentation part 199.9100096 magnetization 2.3162725 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.453426 electrons x Angstroem Tr[quadrupol] -14426.620652 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006015 eV added-field ion interaction -9.402820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47870E+00 rms(broyden)= 0.47869E+00 rms(prec ) = 0.57816E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2025 14.2761 2.2925 2.2925 2.1816 1.5713 1.5713 0.9691 0.9691 0.6888 0.6888 0.7306 0.7306 0.6720 0.3520 0.3520 0.4050 0.4050 0.1291 0.3257 0.3257 0.2858 0.2598 0.2422 0.2259 0.1872 0.1872 0.1822 0.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.24339109 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401657.61820454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.50032144 PAW double counting = 61763.88835166 -60140.84867423 entropy T*S EENTRO = 0.01108632 eigenvalues EBANDS = -2274.74384389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.23516632 eV energy without entropy = -414.24625264 energy(sigma->0) = -414.23886176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13319 total energy-change (2. order) :-0.4817059E-01 (-0.6098604E-02) number of electron 674.0000007 magnetization 3.6540199 augmentation part 199.9310000 magnetization 3.2069224 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.578203 electrons x Angstroem Tr[quadrupol] -14427.556780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009781 eV added-field ion interaction -30.966877 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46625E+00 rms(broyden)= 0.46625E+00 rms(prec ) = 0.57174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2013 14.6955 2.2966 2.2966 2.1271 1.5969 1.5969 1.0065 1.0065 0.6894 0.6894 0.7355 0.7355 0.7404 0.4589 0.4589 0.3520 0.3520 0.4512 0.3740 0.1291 0.3006 0.3006 0.2423 0.2489 0.2259 0.1872 0.1872 0.1828 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.67556811 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401673.84659755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.42060828 PAW double counting = 61751.07325114 -60128.26333252 entropy T*S EENTRO = 0.00639745 eigenvalues EBANDS = -2236.68163765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.28333691 eV energy without entropy = -414.28973436 energy(sigma->0) = -414.28546939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11006 total energy-change (2. order) :-0.1996141E+00 (-0.1364414E-02) number of electron 674.0000007 magnetization 4.3188481 augmentation part 199.9613269 magnetization 3.8789447 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.588309 electrons x Angstroem Tr[quadrupol] -14427.474466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010125 eV added-field ion interaction -22.731689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38808E+00 rms(broyden)= 0.38808E+00 rms(prec ) = 0.46774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2580 16.2357 2.3523 2.3523 1.8330 1.8330 1.7704 1.2007 1.2007 0.6900 0.6900 0.8100 0.8100 0.6307 0.6307 0.5712 0.5712 0.3520 0.3520 0.3742 0.1291 0.3357 0.3007 0.2721 0.2423 0.2508 0.2259 0.1873 0.1873 0.1822 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.91041145 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401660.77867275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.09633327 PAW double counting = 61767.64029342 -60145.10589777 entropy T*S EENTRO = 0.00680013 eigenvalues EBANDS = -2257.58462465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.48295105 eV energy without entropy = -414.48975118 energy(sigma->0) = -414.48521776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12689 total energy-change (2. order) :-0.8197924E+00 (-0.4747733E-02) number of electron 674.0000007 magnetization 3.8604100 augmentation part 200.0232466 magnetization 3.2898579 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.516664 electrons x Angstroem Tr[quadrupol] -14426.072599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007809 eV added-field ion interaction -32.295642 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34526E+00 rms(broyden)= 0.34526E+00 rms(prec ) = 0.42546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 17.7288 2.3242 2.3242 2.1025 2.1025 1.4466 1.2502 1.2502 0.8896 0.8896 0.6895 0.6895 0.5685 0.5685 0.5875 0.5875 0.3520 0.3520 0.4460 0.3667 0.1291 0.3098 0.2951 0.2511 0.2424 0.2261 0.2289 0.1873 0.1873 0.1824 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.34877356 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401633.46323364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.08232611 PAW double counting = 61823.67578007 -60201.79972812 entropy T*S EENTRO = 0.00492583 eigenvalues EBANDS = -2274.48399306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30274341 eV energy without entropy = -415.30766925 energy(sigma->0) = -415.30438536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11748 total energy-change (2. order) :-0.1799436E+00 (-0.2214622E-02) number of electron 674.0000007 magnetization 2.9064766 augmentation part 200.0499477 magnetization 2.4138799 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.504567 electrons x Angstroem Tr[quadrupol] -14425.573823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007448 eV added-field ion interaction -37.561222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29585E+00 rms(broyden)= 0.29585E+00 rms(prec ) = 0.36941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3246 19.3954 2.2478 2.2478 2.2825 2.2825 1.3142 1.3142 1.3244 0.9737 0.9737 0.6892 0.6892 0.6448 0.6448 0.6131 0.5098 0.5098 0.3520 0.3520 0.3692 0.1291 0.3310 0.2978 0.2727 0.2503 0.2422 0.2260 0.1871 0.1869 0.1869 0.1814 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.08355491 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401622.14086522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.75940968 PAW double counting = 61841.22618613 -60219.65270614 entropy T*S EENTRO = 0.00535457 eigenvalues EBANDS = -2280.09602683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48268706 eV energy without entropy = -415.48804163 energy(sigma->0) = -415.48447191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11196 total energy-change (2. order) :-0.2386339E+00 (-0.1571330E-02) number of electron 674.0000007 magnetization 1.9142383 augmentation part 200.0793568 magnetization 1.5789812 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.560409 electrons x Angstroem Tr[quadrupol] -14426.153302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009188 eV added-field ion interaction -26.669800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21616E+00 rms(broyden)= 0.21615E+00 rms(prec ) = 0.25730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3616 21.0294 2.4434 2.4434 2.1311 2.1311 1.4403 1.4403 1.3714 0.9819 0.9819 0.6894 0.6894 0.7075 0.7075 0.6613 0.5203 0.5203 0.3520 0.3520 0.3778 0.3683 0.1291 0.3042 0.3023 0.2259 0.2555 0.2422 0.2458 0.1873 0.1873 0.1822 0.1671 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.97323744 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401612.51633752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.37101195 PAW double counting = 61841.86299573 -60220.49104514 entropy T*S EENTRO = 0.00451170 eigenvalues EBANDS = -2300.25810093 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.72132094 eV energy without entropy = -415.72583264 energy(sigma->0) = -415.72282484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10873 total energy-change (2. order) :-0.3038207E+00 (-0.1249294E-02) number of electron 674.0000007 magnetization 1.6402022 augmentation part 200.1131220 magnetization 1.4961965 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.558232 electrons x Angstroem Tr[quadrupol] -14426.121188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009117 eV added-field ion interaction -19.903992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16636E+00 rms(broyden)= 0.16636E+00 rms(prec ) = 0.19542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 21.4615 2.5528 2.5528 2.0798 2.0798 1.4563 1.4563 1.4519 0.9656 0.9656 0.6896 0.6896 0.7494 0.7494 0.6516 0.5107 0.5107 0.3520 0.3520 0.3949 0.3949 0.3720 0.1291 0.3061 0.2956 0.2260 0.2419 0.2498 0.2498 0.1873 0.1873 0.1824 0.1671 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.73911641 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401596.30547749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.91568624 PAW double counting = 61839.45862796 -60218.23316885 entropy T*S EENTRO = 0.00355870 eigenvalues EBANDS = -2322.93589044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02514162 eV energy without entropy = -416.02870033 energy(sigma->0) = -416.02632786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.1362034E+00 (-0.3623604E-03) number of electron 674.0000007 magnetization 1.2510907 augmentation part 200.1173619 magnetization 1.1611838 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.528747 electrons x Angstroem Tr[quadrupol] -14425.417259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008179 eV added-field ion interaction -29.895760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16580E+00 rms(broyden)= 0.16580E+00 rms(prec ) = 0.20387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3602 22.0180 2.6668 2.6668 2.0618 2.0618 1.5929 1.4188 1.4188 0.9937 0.9937 0.6897 0.6897 0.8190 0.8190 0.5463 0.5463 0.5876 0.5297 0.5297 0.3520 0.3520 0.3667 0.1291 0.3250 0.2975 0.2852 0.2259 0.2497 0.2435 0.2413 0.1873 0.1873 0.1823 0.1677 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.74828682 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401588.61763734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.74499842 PAW double counting = 61842.54225996 -60221.33257871 entropy T*S EENTRO = 0.00359768 eigenvalues EBANDS = -2320.58267766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16134500 eV energy without entropy = -416.16494267 energy(sigma->0) = -416.16254422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10936 total energy-change (2. order) :-0.2961509E-01 (-0.4819509E-03) number of electron 674.0000007 magnetization 0.8971998 augmentation part 200.1271090 magnetization 0.8724062 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.495041 electrons x Angstroem Tr[quadrupol] -14425.181998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007169 eV added-field ion interaction -20.604907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16190E+00 rms(broyden)= 0.16190E+00 rms(prec ) = 0.20109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3747 22.5758 2.7629 2.7629 2.0845 2.0845 1.7604 1.4260 1.4260 1.0561 1.0561 0.9325 0.9325 0.6895 0.6895 0.6434 0.6434 0.6136 0.5357 0.5357 0.3520 0.3520 0.3672 0.3672 0.1291 0.3087 0.2994 0.2600 0.2259 0.2489 0.2422 0.2373 0.1873 0.1873 0.1823 0.1675 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.04014941 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401572.19970673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.65404240 PAW double counting = 61842.74005753 -60221.51145278 entropy T*S EENTRO = 0.00309164 eigenvalues EBANDS = -2346.24954740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19096008 eV energy without entropy = -416.19405172 energy(sigma->0) = -416.19199063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11872 total energy-change (2. order) :-0.6016888E-01 (-0.9068730E-03) number of electron 674.0000007 magnetization 1.0737934 augmentation part 200.1562497 magnetization 1.0944746 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.424108 electrons x Angstroem Tr[quadrupol] -14424.170934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005262 eV added-field ion interaction -13.856364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12822E+00 rms(broyden)= 0.12822E+00 rms(prec ) = 0.15607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 22.6399 2.8394 2.8394 2.0954 2.0954 1.8349 1.5290 1.5290 1.1459 1.1459 0.9414 0.9414 0.6894 0.6894 0.6724 0.6724 0.6289 0.5276 0.5276 0.3520 0.3520 0.3998 0.3735 0.1291 0.3290 0.3064 0.2954 0.2522 0.2522 0.2423 0.2259 0.2353 0.1873 0.1873 0.1823 0.1675 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.79059901 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401542.11109460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.46804891 PAW double counting = 61842.28457828 -60221.09725427 entropy T*S EENTRO = 0.00310861 eigenvalues EBANDS = -2382.92152074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.25112896 eV energy without entropy = -416.25423757 energy(sigma->0) = -416.25216516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11642 total energy-change (2. order) :-0.1853539E+00 (-0.7018395E-03) number of electron 674.0000007 magnetization 1.3550214 augmentation part 200.1803671 magnetization 1.3155515 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.342147 electrons x Angstroem Tr[quadrupol] -14422.863122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003425 eV added-field ion interaction -10.157710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87386E-01 rms(broyden)= 0.87383E-01 rms(prec ) = 0.10213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 22.5547 3.2078 2.6434 2.0950 2.0950 1.9603 1.5882 1.5882 1.1870 1.1870 0.9492 0.9492 0.6894 0.6894 0.6826 0.6826 0.6252 0.5258 0.5258 0.4974 0.3520 0.3520 0.3688 0.3688 0.1291 0.3140 0.2970 0.2817 0.2490 0.2490 0.2415 0.2259 0.2290 0.1873 0.1873 0.1823 0.1675 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.49109031 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401511.64058102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17730180 PAW double counting = 61851.13923483 -60230.02292529 entropy T*S EENTRO = 0.00234062 eigenvalues EBANDS = -2416.91535001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43648291 eV energy without entropy = -416.43882353 energy(sigma->0) = -416.43726311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11782 total energy-change (2. order) :-0.1473292E+00 (-0.7100545E-03) number of electron 674.0000007 magnetization 1.5984089 augmentation part 200.1950261 magnetization 1.4694474 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.252733 electrons x Angstroem Tr[quadrupol] -14421.346013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001869 eV added-field ion interaction -9.011278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67258E-01 rms(broyden)= 0.67254E-01 rms(prec ) = 0.73046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3433 22.5026 3.7919 2.0939 2.0939 2.2043 2.2043 1.5797 1.5797 1.2505 1.2505 0.9511 0.9511 0.6895 0.6895 0.7015 0.7015 0.6307 0.6307 0.5272 0.5272 0.3520 0.3520 0.4117 0.3669 0.3421 0.1291 0.3061 0.2983 0.2522 0.2502 0.2418 0.2259 0.2357 0.1873 0.1873 0.1675 0.1645 0.1822 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.63907893 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401480.08255977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94682442 PAW double counting = 61863.98471682 -60242.91777566 entropy T*S EENTRO = 0.00228361 eigenvalues EBANDS = -2449.48878632 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58381213 eV energy without entropy = -416.58609574 energy(sigma->0) = -416.58457333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11843 total energy-change (2. order) :-0.5979563E-01 (-0.7264725E-03) number of electron 674.0000007 magnetization 1.2996627 augmentation part 200.2105488 magnetization 1.0801276 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.150575 electrons x Angstroem Tr[quadrupol] -14419.782279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000663 eV added-field ion interaction -5.368826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56410E-01 rms(broyden)= 0.56406E-01 rms(prec ) = 0.57368E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 22.6912 3.8484 2.8133 2.1013 2.1013 1.7600 1.7600 1.6396 1.3348 1.3348 0.9559 0.9559 0.8592 0.8592 0.6895 0.6895 0.6570 0.6570 0.5253 0.5253 0.5526 0.3520 0.3520 0.3724 0.3724 0.1291 0.3161 0.3011 0.2927 0.2510 0.2510 0.2421 0.2259 0.2349 0.1873 0.1873 0.1823 0.1674 0.1645 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.28273629 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401446.50141422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80805209 PAW double counting = 61878.46422957 -60257.44775217 entropy T*S EENTRO = 0.00180629 eigenvalues EBANDS = -2486.58367145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64360776 eV energy without entropy = -416.64541405 energy(sigma->0) = -416.64420986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11177 total energy-change (2. order) :-0.5937468E-01 (-0.3890700E-03) number of electron 674.0000007 magnetization 0.9189346 augmentation part 200.2265854 magnetization 0.7122337 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.085599 electrons x Angstroem Tr[quadrupol] -14418.748126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000214 eV added-field ion interaction -2.285878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45449E-01 rms(broyden)= 0.45447E-01 rms(prec ) = 0.46708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 22.8042 4.2122 3.3218 2.1037 2.1037 1.9731 1.9731 1.6661 1.3086 1.3086 0.9326 0.9326 0.9338 0.9338 0.6895 0.6895 0.6724 0.6724 0.5913 0.5247 0.5247 0.3520 0.3520 0.4488 0.3683 0.3683 0.1291 0.3129 0.2964 0.2903 0.2503 0.2503 0.2421 0.2259 0.2347 0.1873 0.1873 0.1823 0.1675 0.1644 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.36613280 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401423.03832040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.69296845 PAW double counting = 61883.90155920 -60262.91840210 entropy T*S EENTRO = 0.00169915 eigenvalues EBANDS = -2513.04102538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70298244 eV energy without entropy = -416.70468158 energy(sigma->0) = -416.70354882 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11401 total energy-change (2. order) :-0.4270195E-01 (-0.4427903E-03) number of electron 674.0000007 magnetization 0.6700203 augmentation part 200.2355580 magnetization 0.5083628 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.039334 electrons x Angstroem Tr[quadrupol] -14417.814677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000045 eV added-field ion interaction -1.050391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37129E-01 rms(broyden)= 0.37128E-01 rms(prec ) = 0.38295E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 22.8346 6.8441 3.1627 2.1037 2.1037 2.2438 2.2438 1.4024 1.4024 1.3514 1.1178 0.9288 0.9288 0.6895 0.6895 0.8574 0.7382 0.6947 0.6947 0.5249 0.5249 0.5686 0.3520 0.3520 0.3775 0.3738 0.1291 0.3236 0.3046 0.2975 0.2742 0.2498 0.2498 0.2420 0.2259 0.2348 0.1873 0.1873 0.1823 0.1675 0.1644 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.60178915 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401403.89672396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61280446 PAW double counting = 61887.68762592 -60266.73104067 entropy T*S EENTRO = 0.00138961 eigenvalues EBANDS = -2533.35393474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74568439 eV energy without entropy = -416.74707400 energy(sigma->0) = -416.74614759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12670 total energy-change (2. order) :-0.1127300E+00 (-0.1087516E-02) number of electron 674.0000007 magnetization 0.2977572 augmentation part 200.2447119 magnetization 0.1660694 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.039560 electrons x Angstroem Tr[quadrupol] -14416.185419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000046 eV added-field ion interaction 1.056420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45639E-01 rms(broyden)= 0.45637E-01 rms(prec ) = 0.50520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 23.2339 8.1487 2.7866 2.4872 2.4872 2.1036 2.1036 1.4587 1.4587 1.2213 1.0658 0.9462 0.9462 0.9402 0.9402 0.6895 0.6895 0.6606 0.6606 0.5841 0.5246 0.5246 0.5166 0.3520 0.3520 0.3727 0.3727 0.1291 0.3163 0.3044 0.2975 0.2688 0.2259 0.2420 0.2494 0.2494 0.2346 0.1873 0.1873 0.1823 0.1675 0.1644 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.70859940 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401371.44761998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45349740 PAW double counting = 61904.20486044 -60283.34753145 entropy T*S EENTRO = 0.00096877 eigenvalues EBANDS = -2567.76359482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85841440 eV energy without entropy = -416.85938318 energy(sigma->0) = -416.85873733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11244 total energy-change (2. order) :-0.4890300E-01 (-0.2949432E-03) number of electron 674.0000007 magnetization -0.0320749 augmentation part 200.2448992 magnetization -0.0835994 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.044956 electrons x Angstroem Tr[quadrupol] -14415.912395 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction 2.944243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35874E-01 rms(broyden)= 0.35873E-01 rms(prec ) = 0.39117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4491 23.4875 8.6361 2.6845 2.6845 2.4490 2.1035 2.1035 1.5142 1.5142 1.1055 1.1055 1.0754 1.0754 0.9565 0.9565 0.6895 0.6895 0.6688 0.6688 0.5876 0.5876 0.5245 0.5245 0.3520 0.3520 0.3875 0.1291 0.3596 0.3534 0.3166 0.3038 0.2935 0.2657 0.2496 0.2496 0.2420 0.2259 0.2347 0.1873 0.1873 0.1823 0.1675 0.1644 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.59640946 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401365.83808234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39758293 PAW double counting = 61904.87637641 -60284.04303842 entropy T*S EENTRO = 0.00082264 eigenvalues EBANDS = -2575.22979393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90731741 eV energy without entropy = -416.90814005 energy(sigma->0) = -416.90759162 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11395 total energy-change (2. order) :-0.4245460E-01 (-0.2903474E-03) number of electron 674.0000007 magnetization -0.1997705 augmentation part 200.2416537 magnetization -0.1727965 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.020312 electrons x Angstroem Tr[quadrupol] -14415.978392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 1.693876 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27354E-01 rms(broyden)= 0.27354E-01 rms(prec ) = 0.29410E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 23.9407 7.1326 3.0013 1.9835 1.9835 2.1786 1.6598 1.6598 1.2505 1.2505 0.9295 0.9295 0.8157 0.8157 0.5605 0.5605 0.6075 0.6075 0.5917 0.5245 0.3967 0.3631 0.3631 0.3300 0.3300 0.1480 0.3017 0.2898 0.2722 0.2520 0.2491 0.2491 0.2352 0.2342 0.1835 0.1890 0.1873 0.1624 0.1684 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.34608968 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401367.85420422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36519279 PAW double counting = 61900.45497798 -60279.61569764 entropy T*S EENTRO = 0.00102563 eigenvalues EBANDS = -2571.97956207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94977201 eV energy without entropy = -416.95079763 energy(sigma->0) = -416.95011388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11822 total energy-change (2. order) :-0.1644121E-01 (-0.3170996E-03) number of electron 674.0000007 magnetization 0.0692646 augmentation part 200.2288246 magnetization 0.1447454 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.018525 electrons x Angstroem Tr[quadrupol] -14416.520854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -1.047445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26732E-01 rms(broyden)= 0.26731E-01 rms(prec ) = 0.33877E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 23.5907 8.0055 3.0357 1.9942 1.9942 2.0548 1.5738 1.5738 1.6138 1.1060 1.1060 0.9339 0.9339 0.8176 0.5761 0.5761 0.5938 0.5938 0.5836 0.5549 0.4504 0.1277 0.3741 0.3741 0.3397 0.3397 0.1678 0.1637 0.1648 0.1830 0.1877 0.1877 0.3045 0.3045 0.3015 0.2800 0.2310 0.2345 0.2569 0.2502 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.60477044 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401382.15079103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39691263 PAW double counting = 61889.64064951 -60268.72996005 entropy T*S EENTRO = 0.00147939 eigenvalues EBANDS = -2555.06167994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96621321 eV energy without entropy = -416.96769260 energy(sigma->0) = -416.96670634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11278 total energy-change (2. order) :-0.4757726E-01 (-0.1642860E-03) number of electron 674.0000007 magnetization 0.0726223 augmentation part 200.2195960 magnetization 0.0887153 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.020533 electrons x Angstroem Tr[quadrupol] -14416.321854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -1.651033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15625E-01 rms(broyden)= 0.15624E-01 rms(prec ) = 0.18854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4552 23.5471 8.7974 3.0339 1.9853 1.9853 2.0431 2.0431 1.5226 1.5226 1.0804 1.0804 0.9327 0.9327 0.8415 0.7295 0.7295 0.5753 0.5753 0.6281 0.6281 0.5395 0.1321 0.3453 0.3453 0.3739 0.3739 0.3335 0.3272 0.3019 0.2925 0.1635 0.1678 0.1648 0.1832 0.1877 0.1877 0.2711 0.2501 0.2501 0.2463 0.2314 0.2344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.00118046 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401381.28095899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36946239 PAW double counting = 61890.18892288 -60269.24468112 entropy T*S EENTRO = 0.00123839 eigenvalues EBANDS = -2555.38136032 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01379047 eV energy without entropy = -417.01502886 energy(sigma->0) = -417.01420327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10894 total energy-change (2. order) :-0.3532777E-01 (-0.7646867E-04) number of electron 674.0000007 magnetization 0.0262905 augmentation part 200.2157375 magnetization 0.0286705 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.031978 electrons x Angstroem Tr[quadrupol] -14416.369263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -1.808086 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10373E-01 rms(broyden)= 0.10372E-01 rms(prec ) = 0.11281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4610 23.5672 9.4652 3.0377 1.9975 1.9975 2.1337 2.1337 1.5729 1.5729 1.2004 1.2004 0.9175 0.9175 0.9080 0.6789 0.6789 0.5670 0.5670 0.6540 0.6540 0.5195 0.5195 0.1447 0.3672 0.3672 0.3647 0.3363 0.3363 0.1629 0.1682 0.1648 0.1835 0.1877 0.1877 0.3051 0.2930 0.2874 0.2874 0.2314 0.2344 0.2529 0.2486 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.84410991 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401382.17169400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33844762 PAW double counting = 61888.97043421 -60268.01259688 entropy T*S EENTRO = 0.00114176 eigenvalues EBANDS = -2554.35136670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04911824 eV energy without entropy = -417.05026001 energy(sigma->0) = -417.04949883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10910 total energy-change (2. order) :-0.3996875E-01 (-0.5217188E-04) number of electron 674.0000007 magnetization 0.0292011 augmentation part 200.2165883 magnetization 0.0341728 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.042683 electrons x Angstroem Tr[quadrupol] -14416.285539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -3.432127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87423E-02 rms(broyden)= 0.87416E-02 rms(prec ) = 0.11667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4674 23.4814 10.1518 3.0186 2.3776 2.3776 1.9971 1.9971 1.5578 1.5578 1.2344 1.2344 0.9290 0.9290 0.8888 0.8225 0.6391 0.6391 0.5676 0.5676 0.6896 0.6151 0.5420 0.4217 0.1458 0.3702 0.3702 0.3382 0.3382 0.1628 0.1682 0.1648 0.1836 0.1877 0.1877 0.3226 0.3079 0.2999 0.2904 0.2774 0.2313 0.2343 0.2522 0.2483 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.22004522 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401381.93989580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29481706 PAW double counting = 61886.96391312 -60266.00241611 entropy T*S EENTRO = 0.00114751 eigenvalues EBANDS = -2552.95910383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08908699 eV energy without entropy = -417.09023450 energy(sigma->0) = -417.08946949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10837 total energy-change (2. order) :-0.3431083E-01 (-0.3679843E-04) number of electron 674.0000007 magnetization 0.0395830 augmentation part 200.2174664 magnetization 0.0426830 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.048949 electrons x Angstroem Tr[quadrupol] -14416.295789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000070 eV added-field ion interaction -2.913678 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10026E-01 rms(broyden)= 0.10026E-01 rms(prec ) = 0.15248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 20.4969 7.8741 2.6823 1.7791 1.7791 2.2236 2.0464 1.4180 1.1518 1.1518 0.7314 0.7314 0.8185 0.7799 0.7799 0.6392 0.5381 0.5381 0.5835 0.5485 0.5485 0.4357 0.3641 0.3641 0.3208 0.3122 0.2966 0.2966 0.2882 0.1610 0.1627 0.1650 0.2094 0.1794 0.1828 0.1852 0.2321 0.2520 0.2459 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.73847730 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401381.35535209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25814851 PAW double counting = 61885.84854771 -60264.88654929 entropy T*S EENTRO = 0.00121157 eigenvalues EBANDS = -2554.06028737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.12339782 eV energy without entropy = -417.12460939 energy(sigma->0) = -417.12380168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10076 total energy-change (2. order) : 0.3617781E-02 (-0.9094381E-05) number of electron 674.0000007 magnetization -0.0324242 augmentation part 200.2179382 magnetization -0.0325356 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.048319 electrons x Angstroem Tr[quadrupol] -14416.348620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000068 eV added-field ion interaction -2.299477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48377E-02 rms(broyden)= 0.48371E-02 rms(prec ) = 0.54575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3784 20.5850 8.5487 2.6795 1.7078 1.7078 2.3268 2.0725 1.5383 1.3166 1.3166 0.7554 0.7554 0.8122 0.8122 0.8317 0.7136 0.5266 0.5266 0.5573 0.5573 0.5781 0.4542 0.4314 0.1310 0.3658 0.3658 0.1649 0.1638 0.1684 0.1824 0.1866 0.2086 0.3169 0.3086 0.2965 0.2882 0.2756 0.2341 0.2503 0.2474 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.35268034 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401382.13905857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26476522 PAW double counting = 61887.23687522 -60266.28550371 entropy T*S EENTRO = 0.00128314 eigenvalues EBANDS = -2553.88322752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11978004 eV energy without entropy = -417.12106319 energy(sigma->0) = -417.12020776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11172 total energy-change (2. order) :-0.2651944E-01 (-0.2531744E-04) number of electron 674.0000007 magnetization -0.0729068 augmentation part 200.2179548 magnetization -0.0624233 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.057227 electrons x Angstroem Tr[quadrupol] -14416.305079 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction -4.089348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45247E-02 rms(broyden)= 0.45243E-02 rms(prec ) = 0.48522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 20.6944 9.0576 2.5753 2.5753 1.7631 1.7631 2.1044 1.9104 1.2322 1.2322 1.0212 0.7690 0.7690 0.7814 0.7814 0.7698 0.6766 0.5335 0.5335 0.5617 0.5617 0.5701 0.4193 0.1216 0.3684 0.3684 0.1639 0.1649 0.1682 0.1824 0.1866 0.2083 0.3273 0.3138 0.3058 0.2954 0.2879 0.2735 0.2340 0.2519 0.2470 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.56278154 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401383.16757619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23815294 PAW double counting = 61886.43865603 -60265.49527731 entropy T*S EENTRO = 0.00129096 eigenvalues EBANDS = -2551.05673330 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14629948 eV energy without entropy = -417.14759044 energy(sigma->0) = -417.14672980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9981 total energy-change (2. order) :-0.8715837E-02 (-0.1505897E-04) number of electron 674.0000007 magnetization -0.0294174 augmentation part 200.2187064 magnetization -0.0116824 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.066658 electrons x Angstroem Tr[quadrupol] -14416.345776 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000130 eV added-field ion interaction -4.564431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48170E-02 rms(broyden)= 0.48167E-02 rms(prec ) = 0.52485E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3947 20.6268 9.3784 2.7678 2.7678 1.7119 1.7119 2.1113 2.0707 1.3443 1.3443 0.9185 0.9185 0.9256 0.7625 0.7625 0.7561 0.7245 0.5696 0.5696 0.5782 0.4784 0.4784 0.4848 0.4848 0.1314 0.3729 0.3629 0.1650 0.1639 0.1684 0.1824 0.1868 0.2083 0.3243 0.3155 0.3070 0.2966 0.2879 0.2722 0.2339 0.2524 0.2471 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.08766447 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401384.12812747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22851699 PAW double counting = 61885.63761739 -60264.70092714 entropy T*S EENTRO = 0.00132962 eigenvalues EBANDS = -2549.61349503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15501532 eV energy without entropy = -417.15634494 energy(sigma->0) = -417.15545852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8811 total energy-change (2. order) :-0.2397726E-02 (-0.6694891E-05) number of electron 674.0000007 magnetization 0.0096748 augmentation part 200.2182208 magnetization 0.0188410 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.072328 electrons x Angstroem Tr[quadrupol] -14416.483276 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000153 eV added-field ion interaction -2.794692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27343E-02 rms(broyden)= 0.27340E-02 rms(prec ) = 0.36180E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4039 20.4392 9.9804 3.2367 2.7892 1.7035 1.7035 2.1516 2.0712 1.4717 1.4717 1.0193 1.0193 0.7534 0.7534 0.8580 0.7086 0.7086 0.6194 0.6194 0.6429 0.4817 0.4817 0.5434 0.4541 0.1295 0.3959 0.3665 0.3665 0.1640 0.1650 0.1681 0.1823 0.1868 0.2083 0.3199 0.3122 0.2981 0.2870 0.2870 0.2713 0.2339 0.2514 0.2472 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.85737992 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401385.07816236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22868514 PAW double counting = 61885.62037866 -60264.68313734 entropy T*S EENTRO = 0.00132585 eigenvalues EBANDS = -2550.43628876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15741304 eV energy without entropy = -417.15873889 energy(sigma->0) = -417.15785499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7868 total energy-change (2. order) :-0.9757416E-03 (-0.3522203E-05) number of electron 674.0000007 magnetization 0.0103828 augmentation part 200.2176330 magnetization 0.0109735 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.074343 electrons x Angstroem Tr[quadrupol] -14416.557741 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000162 eV added-field ion interaction -1.985299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17015E-02 rms(broyden)= 0.17010E-02 rms(prec ) = 0.18287E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 14.5871 10.5088 3.1400 2.4834 2.1376 1.8073 1.8073 1.3704 1.3704 1.0665 1.0665 0.9581 0.7029 0.7029 0.7175 0.5697 0.5697 0.6225 0.5980 0.4501 0.4501 0.0803 0.4645 0.3902 0.3641 0.1638 0.1648 0.1678 0.1874 0.1823 0.3383 0.3165 0.3069 0.2982 0.2859 0.2322 0.2716 0.2489 0.2489 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.66676469 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401385.91029970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23010116 PAW double counting = 61885.60123243 -60264.66076345 entropy T*S EENTRO = 0.00132592 eigenvalues EBANDS = -2550.41915568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15838878 eV energy without entropy = -417.15971471 energy(sigma->0) = -417.15883076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6796 total energy-change (2. order) :-0.5083795E-03 (-0.1239159E-05) number of electron 674.0000007 magnetization 0.0055673 augmentation part 200.2177570 magnetization 0.0045276 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.075368 electrons x Angstroem Tr[quadrupol] -14416.578909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000166 eV added-field ion interaction -2.012676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13966E-02 rms(broyden)= 0.13963E-02 rms(prec ) = 0.16762E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3309 14.9350 11.2513 3.2021 2.5337 2.1298 1.8327 1.8327 1.3231 1.3231 1.1410 1.1410 0.9614 0.7364 0.7364 0.7235 0.7235 0.5871 0.5871 0.5940 0.4476 0.4476 0.0701 0.4656 0.4468 0.3823 0.3643 0.1637 0.1648 0.1678 0.1874 0.1823 0.2322 0.2490 0.2490 0.2479 0.3280 0.3159 0.2720 0.2858 0.3039 0.2973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.63938307 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401386.32951840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22996087 PAW double counting = 61885.37571235 -60264.43246688 entropy T*S EENTRO = 0.00131996 eigenvalues EBANDS = -2549.97569397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15889716 eV energy without entropy = -417.16021712 energy(sigma->0) = -417.15933715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6412 total energy-change (2. order) :-0.2579631E-03 (-0.5621622E-06) number of electron 674.0000007 magnetization 0.0095384 augmentation part 200.2179140 magnetization 0.0088704 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.076352 electrons x Angstroem Tr[quadrupol] -14416.591961 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction -2.038951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74033E-03 rms(broyden)= 0.73971E-03 rms(prec ) = 0.86466E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3446 15.1326 11.7108 3.2576 2.5666 2.1328 2.0229 2.0229 1.3440 1.3440 1.2135 1.2135 0.9501 0.7302 0.7302 0.8520 0.7249 0.5936 0.5936 0.5536 0.5536 0.4781 0.4781 0.0754 0.4631 0.3976 0.3593 0.3569 0.1875 0.1823 0.1637 0.1648 0.1677 0.3228 0.3090 0.3035 0.2928 0.2324 0.2791 0.2719 0.2491 0.2491 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.61310426 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401386.56383898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22978938 PAW double counting = 61885.25020528 -60264.30571466 entropy T*S EENTRO = 0.00131526 eigenvalues EBANDS = -2549.71642151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15915513 eV energy without entropy = -417.16047039 energy(sigma->0) = -417.15959355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5626 total energy-change (2. order) :-0.2166704E-03 (-0.5315025E-06) number of electron 674.0000007 magnetization 0.0038265 augmentation part 200.2178697 magnetization 0.0021377 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.077488 electrons x Angstroem Tr[quadrupol] -14416.596525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000176 eV added-field ion interaction -2.300485 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10590E-02 rms(broyden)= 0.10585E-02 rms(prec ) = 0.14193E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 15.4579 11.6705 3.5033 2.5611 2.1663 2.0216 2.0216 1.3650 1.3650 1.2275 1.2275 0.9580 0.9580 0.7466 0.7466 0.6979 0.6979 0.5499 0.5499 0.0715 0.5564 0.5564 0.4699 0.4699 0.4678 0.3827 0.3624 0.1638 0.1648 0.1677 0.1872 0.1823 0.3392 0.3174 0.3058 0.2984 0.2324 0.2493 0.2493 0.2469 0.2823 0.2690 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.35156436 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401386.89979114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23025039 PAW double counting = 61885.28458009 -60264.33874885 entropy T*S EENTRO = 0.00131664 eigenvalues EBANDS = -2549.12094911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15937180 eV energy without entropy = -417.16068843 energy(sigma->0) = -417.15981067 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4873 total energy-change (2. order) :-0.1534517E-03 (-0.3447460E-06) number of electron 674.0000007 magnetization -0.0034942 augmentation part 200.2178746 magnetization -0.0040674 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.078835 electrons x Angstroem Tr[quadrupol] -14416.605830 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000182 eV added-field ion interaction -2.575688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86995E-03 rms(broyden)= 0.86946E-03 rms(prec ) = 0.12430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3668 16.6755 11.5057 3.8386 2.5821 2.2243 2.0089 1.8139 1.8139 1.2806 1.2806 1.1506 1.1506 0.9605 0.7468 0.7468 0.7678 0.7678 0.5763 0.5763 0.5962 0.5962 0.4601 0.4601 0.0704 0.4662 0.3938 0.3624 0.3624 0.1638 0.1648 0.1676 0.1873 0.1823 0.3292 0.3141 0.3053 0.2963 0.2324 0.2816 0.2491 0.2491 0.2468 0.2632 0.2724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.07635528 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401387.31250582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23067573 PAW double counting = 61885.31565881 -60264.36962582 entropy T*S EENTRO = 0.00131441 eigenvalues EBANDS = -2548.43380368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15952525 eV energy without entropy = -417.16083965 energy(sigma->0) = -417.15996338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4892 total energy-change (2. order) :-0.1075539E-03 (-0.2630665E-06) number of electron 674.0000007 magnetization -0.0037842 augmentation part 200.2178759 magnetization -0.0029780 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.079974 electrons x Angstroem Tr[quadrupol] -14416.599595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000187 eV added-field ion interaction -3.090121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70169E-03 rms(broyden)= 0.70108E-03 rms(prec ) = 0.97241E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3029 11.8071 11.4297 4.0249 2.2896 2.2896 2.0913 1.8332 1.4948 1.1449 1.1449 0.8893 0.8893 0.9228 0.5526 0.5526 0.7015 0.7015 0.6693 0.5951 0.5951 0.0597 0.4482 0.4286 0.4066 0.1816 0.1685 0.1640 0.1648 0.3621 0.3582 0.2322 0.3178 0.3134 0.3023 0.2882 0.2811 0.2703 0.2536 0.2475 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.56191721 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401387.65771328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23102539 PAW double counting = 61885.34058339 -60264.39471007 entropy T*S EENTRO = 0.00131810 eigenvalues EBANDS = -2547.57445938 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15963280 eV energy without entropy = -417.16095090 energy(sigma->0) = -417.16007217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3765 total energy-change (2. order) :-0.5036186E-04 (-0.1370781E-06) number of electron 674.0000007 magnetization -0.0009202 augmentation part 200.2178904 magnetization -0.0001964 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.080465 electrons x Angstroem Tr[quadrupol] -14416.596078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000189 eV added-field ion interaction -3.349168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46035E-03 rms(broyden)= 0.45944E-03 rms(prec ) = 0.62198E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2967 11.6432 11.6432 4.1020 2.3512 2.3512 2.1546 1.8338 1.4948 1.2093 1.2093 0.9295 0.9295 0.9078 0.7556 0.7556 0.5253 0.5253 0.6331 0.6331 0.5988 0.5988 0.0564 0.4358 0.4060 0.3767 0.3597 0.1816 0.1683 0.1648 0.1640 0.3303 0.3131 0.3131 0.2321 0.2945 0.2893 0.2798 0.2704 0.2477 0.2477 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.30286825 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401387.83478471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23125099 PAW double counting = 61885.33291670 -60264.38703690 entropy T*S EENTRO = 0.00131924 eigenvalues EBANDS = -2547.13862257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15968316 eV energy without entropy = -417.16100240 energy(sigma->0) = -417.16012291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.2885947E-04 (-0.9270628E-07) number of electron 674.0000007 magnetization 0.0014708 augmentation part 200.2178293 magnetization 0.0016143 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.080855 electrons x Angstroem Tr[quadrupol] -14416.591700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000191 eV added-field ion interaction -3.606658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24928E-03 rms(broyden)= 0.24761E-03 rms(prec ) = 0.31774E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3033 11.9731 11.9731 4.2093 2.4267 2.4267 2.2214 1.8453 1.4683 1.2343 1.2343 0.9219 0.9219 0.9290 0.9290 0.0503 0.5240 0.5240 0.6987 0.6639 0.6639 0.6093 0.6093 0.4262 0.4160 0.1816 0.1680 0.1640 0.1648 0.3801 0.3683 0.3521 0.2322 0.3262 0.3127 0.3127 0.2477 0.2477 0.2506 0.2701 0.2791 0.2877 0.2923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.04537607 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401388.01142347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23166871 PAW double counting = 61885.38007825 -60264.43429882 entropy T*S EENTRO = 0.00132034 eigenvalues EBANDS = -2546.70483894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15971202 eV energy without entropy = -417.16103236 energy(sigma->0) = -417.16015213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3303 total energy-change (2. order) :-0.1363245E-04 (-0.6612121E-07) number of electron 674.0000007 magnetization 0.0008782 augmentation part 200.2178030 magnetization 0.0006301 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.081250 electrons x Angstroem Tr[quadrupol] -14416.586366 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000193 eV added-field ion interaction -3.866672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26552E-03 rms(broyden)= 0.26396E-03 rms(prec ) = 0.32018E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3108 12.1394 12.1394 4.3280 2.4772 2.4772 2.2286 2.0084 1.4318 1.4318 1.2135 1.2135 0.9374 0.9374 0.9142 0.7176 0.7176 0.5238 0.5238 0.6655 0.5735 0.5735 0.6073 0.0499 0.4499 0.4039 0.3715 0.3653 0.1813 0.1682 0.1643 0.1648 0.1987 0.3287 0.3123 0.3123 0.2326 0.2932 0.2882 0.2806 0.2473 0.2492 0.2529 0.2707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.78535990 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401388.16219441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23198280 PAW double counting = 61885.39913240 -60264.45353369 entropy T*S EENTRO = 0.00131868 eigenvalues EBANDS = -2546.29419718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15972566 eV energy without entropy = -417.16104433 energy(sigma->0) = -417.16016521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3171 total energy-change (2. order) :-0.2564574E-04 (-0.5134569E-07) number of electron 674.0000007 magnetization -0.0001418 augmentation part 200.2178027 magnetization -0.0002190 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.081708 electrons x Angstroem Tr[quadrupol] -14416.568702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000195 eV added-field ion interaction -4.376059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17467E-03 rms(broyden)= 0.17230E-03 rms(prec ) = 0.21194E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3205 12.2794 12.2794 4.5842 2.7365 2.5161 2.2741 2.1454 1.5070 1.5070 1.2830 1.2830 0.9223 0.9223 0.9044 0.7638 0.7384 0.5237 0.5237 0.6410 0.6410 0.5678 0.5678 0.0499 0.4889 0.4082 0.4082 0.3744 0.1820 0.1749 0.1681 0.1640 0.1647 0.3557 0.2326 0.3223 0.3123 0.3098 0.2910 0.2873 0.2794 0.2707 0.2465 0.2495 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.27597160 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401388.30200167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23212352 PAW double counting = 61885.37412393 -60264.42876618 entropy T*S EENTRO = 0.00132201 eigenvalues EBANDS = -2545.64493034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15975130 eV energy without entropy = -417.16107331 energy(sigma->0) = -417.16019197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1570305E-04 (-0.4322481E-07) number of electron 674.0000007 magnetization -0.0002453 augmentation part 200.2178271 magnetization -0.0001160 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.082061 electrons x Angstroem Tr[quadrupol] -14416.548704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000197 eV added-field ion interaction -4.884604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10299E-03 rms(broyden)= 0.98919E-04 rms(prec ) = 0.13692E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2387 10.4504 9.3234 3.8031 2.8452 2.4482 2.0685 1.8042 1.5807 1.5807 1.2471 0.9500 0.9185 0.9185 0.7366 0.6688 0.6688 0.0474 0.5847 0.5418 0.5418 0.4947 0.1726 0.1686 0.1636 0.1648 0.4211 0.3905 0.3905 0.3574 0.3507 0.2310 0.2458 0.2494 0.2528 0.3192 0.3117 0.2732 0.2918 0.2850 0.2850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.76742414 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401388.39481143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23217076 PAW double counting = 61885.34301794 -60264.39779515 entropy T*S EENTRO = 0.00132137 eigenvalues EBANDS = -2545.04350048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15976700 eV energy without entropy = -417.16108838 energy(sigma->0) = -417.16020746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2769 total energy-change (2. order) :-0.5954163E-05 (-0.2416270E-07) number of electron 674.0000007 magnetization -0.0002453 augmentation part 200.2178271 magnetization -0.0001160 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.081666 electrons x Angstroem Tr[quadrupol] -14416.674455 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000195 eV added-field ion interaction -2.424505 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.22752524 Ewald energy TEWEN = 351489.38177253 -Hartree energ DENC = -401388.42750757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23216118 PAW double counting = 61885.32819352 -60264.38303389 entropy T*S EENTRO = 0.00132373 eigenvalues EBANDS = -2547.47084101 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15977296 eV energy without entropy = -417.16109669 energy(sigma->0) = -417.16021420 -------------------------------------------------------------------------------------------------------- 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 -73.8553 2 -73.8542 3 -73.8584 4 -73.8489 5 -73.8515 6 -73.8339 7 -73.8524 8 -73.8486 9 -73.8426 10 -73.8486 11 -73.8532 12 -73.8528 13 -73.8400 14 -73.8491 15 -73.8493 16 -73.8347 17 -74.3796 18 -74.3697 19 -74.3809 20 -74.3677 21 -74.3746 22 -74.3702 23 -74.3680 24 -74.3556 25 -74.3749 26 -74.3789 27 -74.3681 28 -74.3609 29 -74.3874 30 -74.3837 31 -74.3519 32 -74.3847 33 -74.3774 34 -74.3550 35 -74.4048 36 -74.3754 37 -74.3648 38 -74.3734 39 -74.3701 40 -74.3726 41 -74.3680 42 -74.3776 43 -74.3724 44 -74.3667 45 -74.3612 46 -74.3735 47 -74.3739 48 -74.3636 49 -73.9365 50 -73.8309 51 -74.0595 52 -73.8400 53 -73.8384 54 -73.8647 55 -73.8459 56 -73.8772 57 -73.8382 58 -73.8452 59 -73.8610 60 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.69114 E6 (eV) : -19.9223 E8 (eV) : -17.7688 % 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 387126.60771386302.30530************ -313.70451 154.11066 185.15103 Hartree397314.04958396652.90879************ -162.50717 114.67425 188.82404 E(xc) -2991.23310 -2991.84785 -3010.98954 -0.56460 0.15408 -0.06816 Local ************************802327.78671 446.98668 -261.54202 -374.92175 n-local 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-.268E+01 -.548E-04 0.188E-04 -.486E-02 ----------------------------------------------------------------------------------------------- -.286E+02 0.630E+01 0.227E+01 0.384E-12 0.000E+00 0.500E-11 0.286E+02 -.630E+01 -.346E+01 -.112E-02 -.145E-03 0.120E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05185 6.38686 0.00365 -0.004986 0.004423 -0.015055 9.66648 8.78584 0.00285 -0.000681 -0.003662 -0.024514 8.28121 6.38660 0.00420 0.001896 0.006649 -0.009091 6.89494 8.78713 0.00099 -0.002120 0.000938 -0.027220 12.43775 3.98502 0.00459 0.006878 -0.001608 0.003661 11.05168 1.58516 0.00135 0.004303 0.006308 -0.012317 9.66664 3.98537 0.00148 0.001131 -0.000607 -0.021669 2.73649 1.58553 0.00420 0.002085 0.012026 0.001544 15.20979 8.78790 0.00276 -0.001095 -0.001428 -0.016929 13.82364 6.38718 0.00414 -0.005051 -0.001347 -0.003500 12.43812 8.78665 0.00195 -0.000838 0.000130 -0.019490 5.50910 6.38687 0.00470 0.001736 0.001009 -0.000355 8.28171 1.58452 0.00190 -0.001863 0.002431 -0.013731 6.89557 3.98551 0.00474 -0.004459 0.001846 -0.004267 5.50947 1.58474 0.00442 -0.006078 0.000300 -0.001066 4.12292 3.98566 0.00277 -0.005573 0.000182 -0.003378 12.43786 7.18390 2.29717 0.002385 -0.005174 -0.062859 11.05369 4.78545 2.29588 0.005243 -0.009816 -0.063975 9.66662 7.18520 2.30055 0.002115 -0.004858 -0.051234 13.82822 4.78315 2.30479 -0.010951 -0.010320 -0.057269 11.05091 9.58566 2.29675 0.003717 -0.000957 -0.063440 4.12272 2.38888 2.30384 0.007861 -0.004389 -0.032023 8.28226 9.58677 2.29491 0.002005 0.005959 -0.073109 12.44581 2.38885 2.30381 0.023632 0.006113 -0.032764 8.28029 4.78644 2.29684 -0.002584 -0.014903 -0.064850 6.89539 7.18550 2.29754 0.003165 -0.009139 -0.054600 5.50573 4.78378 2.30328 0.018722 -0.005378 -0.086705 15.21021 7.18061 2.29820 -0.005088 0.005124 -0.086755 9.66816 2.38380 2.29637 0.001047 0.009593 -0.048372 13.82480 9.58678 2.29685 -0.008271 -0.003471 -0.060800 6.88993 2.38714 2.29888 -0.001890 -0.001016 -0.071186 16.59655 9.58637 2.29571 0.012128 0.006836 -0.068181 5.50252 3.18217 4.55753 0.014156 0.003060 0.080030 4.12541 5.57919 4.55621 0.003062 0.017514 0.056147 2.75352 3.18677 4.57600 0.007035 0.002734 0.124029 12.43754 5.57926 4.54679 -0.014112 -0.006334 0.061405 6.89939 0.78139 4.54382 -0.002558 -0.000017 0.072888 11.05515 7.98065 4.54568 0.002276 0.004954 0.056486 4.12375 0.77663 4.54602 -0.006365 -0.008346 0.073991 13.82764 7.98238 4.54115 -0.001845 0.021854 0.042038 9.66696 5.57683 4.54886 -0.004905 -0.001285 0.076377 8.28478 3.17565 4.53906 -0.008158 -0.007419 0.047140 6.89774 5.58206 4.54753 0.030837 0.007012 0.018298 11.05525 3.17767 4.54346 0.018087 -0.004664 0.056156 8.28001 7.98068 4.54639 -0.005291 0.003372 0.057997 1.35046 0.78110 4.54212 0.014496 0.010081 0.065834 5.50725 7.98349 4.54138 0.004140 0.036660 0.007833 9.66809 0.78026 4.54989 0.006280 0.003719 0.051890 6.91862 3.96773 6.81121 -0.058498 -0.007866 -0.193047 5.51630 1.55468 6.83869 -0.016900 0.011452 0.022765 4.12263 3.97781 6.88836 -0.020177 0.092432 0.080857 8.28632 1.56998 6.85632 0.009440 -0.030966 -0.015742 5.52526 6.39751 6.82815 -0.007392 0.047951 -0.079766 15.21086 8.77761 6.84482 0.002008 0.007814 0.023691 13.81113 6.38843 6.83147 0.010893 0.018493 -0.015468 12.44049 8.77274 6.84338 0.000848 0.015085 0.011249 2.73226 1.55551 6.84102 0.015946 0.018815 0.041491 12.42312 3.97352 6.84247 0.007694 0.007863 0.033101 11.05322 1.57151 6.84594 -0.002385 0.005023 0.012363 9.67350 3.97218 6.85128 0.034251 0.014996 -0.014698 9.66850 8.76756 6.84442 -0.009344 0.000653 0.008311 8.28829 6.37360 6.86310 0.042598 0.040351 0.007977 6.89815 8.77293 6.84270 0.010809 0.011132 0.013863 11.05057 6.37368 6.84676 -0.018897 0.000736 0.009843 7.55863 3.56426 9.48724 3.902608 -5.052865 -0.728795 7.55522 5.10430 9.18586 0.022233 -0.683830 0.048812 5.36527 4.38849 9.39028 -0.004291 -0.058123 -0.205612 4.18578 5.40827 9.33657 -0.183226 0.228341 -0.099933 7.06686 4.29671 9.51695 -3.944577 5.425655 -0.370191 4.40393 4.47634 9.16374 -0.210259 -0.467362 0.249365 8.69115 4.27519 11.52172 0.647850 0.367749 0.409142 6.50622 5.50532 11.91812 0.572805 -0.135129 0.155450 7.27482 4.27150 11.80319 -0.899693 0.046914 0.791932 ----------------------------------------------------------------------------------- total drift: 0.000083 0.000521 0.008609 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8509166631 eV energy without entropy= -454.8522403964 energy(sigma->0) = -454.85135791 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.214 7.202 7.792 3 0.375 0.214 7.202 7.792 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.791 6 0.376 0.213 7.204 7.793 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.203 7.791 9 0.375 0.214 7.204 7.793 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.203 7.792 12 0.375 0.214 7.202 7.791 13 0.375 0.214 7.204 7.793 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.203 7.791 16 0.376 0.213 7.203 7.791 17 0.366 0.274 7.197 7.838 18 0.366 0.274 7.198 7.838 19 0.366 0.274 7.197 7.838 20 0.366 0.274 7.198 7.838 21 0.366 0.274 7.198 7.838 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.199 7.838 24 0.365 0.273 7.200 7.838 25 0.366 0.274 7.198 7.838 26 0.366 0.274 7.198 7.838 27 0.366 0.274 7.198 7.838 28 0.366 0.274 7.200 7.839 29 0.366 0.274 7.196 7.836 30 0.366 0.274 7.196 7.836 31 0.365 0.274 7.200 7.839 32 0.366 0.274 7.196 7.836 33 0.366 0.276 7.196 7.838 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.191 7.832 36 0.366 0.274 7.198 7.838 37 0.366 0.273 7.199 7.838 38 0.366 0.274 7.198 7.837 39 0.366 0.274 7.199 7.838 40 0.366 0.274 7.199 7.840 41 0.365 0.273 7.199 7.837 42 0.367 0.275 7.198 7.839 43 0.366 0.275 7.199 7.840 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.200 7.838 46 0.366 0.274 7.198 7.838 47 0.367 0.275 7.199 7.840 48 0.366 0.274 7.199 7.839 49 0.372 0.223 7.216 7.811 50 0.375 0.213 7.209 7.797 51 0.352 0.227 7.181 7.760 52 0.376 0.215 7.205 7.797 53 0.375 0.215 7.218 7.809 54 0.376 0.216 7.202 7.793 55 0.377 0.215 7.211 7.803 56 0.376 0.216 7.200 7.793 57 0.374 0.213 7.206 7.793 58 0.375 0.213 7.206 7.794 59 0.376 0.215 7.201 7.792 60 0.377 0.217 7.204 7.798 61 0.376 0.216 7.200 7.792 62 0.379 0.218 7.207 7.804 63 0.376 0.217 7.199 7.793 64 0.377 0.216 7.200 7.793 65 1.291 0.795 0.450 2.535 66 1.115 0.599 0.332 2.046 67 1.152 0.701 0.346 2.199 68 1.176 0.632 0.355 2.163 69 0.146 0.655 0.000 0.801 70 0.147 0.641 0.000 0.788 71 0.155 0.626 0.000 0.780 72 0.155 0.623 0.000 0.778 73 0.522 0.693 0.114 1.329 -------------------------------------------------- tot 29.56 21.62 462.44 513.63 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 -0.000 -0.000 2 0.000 0.000 -0.000 -0.000 3 0.000 0.000 -0.000 -0.000 4 0.000 0.000 -0.000 -0.000 5 0.000 0.000 -0.000 -0.000 6 0.000 0.000 -0.000 -0.000 7 0.000 0.000 -0.000 -0.000 8 0.000 0.000 -0.000 -0.000 9 0.000 0.000 -0.000 -0.000 10 0.000 0.000 -0.000 -0.000 11 0.000 0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 0.000 0.000 -0.000 -0.000 14 0.000 0.000 -0.000 -0.000 15 0.000 0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 0.000 -0.000 -0.000 -0.000 20 0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 -0.000 -0.000 -0.000 36 -0.000 -0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 -0.000 -0.000 -0.000 39 -0.000 -0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 -0.000 -0.000 -0.000 45 -0.000 -0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 -0.000 -0.000 -0.000 50 -0.000 -0.000 -0.000 -0.000 51 -0.000 -0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 -0.000 -0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 -0.000 -0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 -0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 -0.000 -0.000 -0.000 61 0.000 -0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 -0.000 -0.000 -0.000 -0.000 66 -0.000 -0.000 -0.000 -0.000 67 -0.000 0.000 0.000 -0.000 68 -0.000 -0.000 0.000 -0.000 69 -0.000 0.000 -0.000 0.000 70 0.000 0.000 -0.000 0.000 71 0.000 0.000 0.000 0.000 72 0.000 0.000 0.000 0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6261.309 User time (sec): 5121.952 System time (sec): 1139.356 Elapsed time (sec): 6265.663 Maximum memory used (kb): 218928. Average memory used (kb): N/A Minor page faults: 341432 Major page faults: 7 Voluntary context switches: 3818