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 2024.09.23 19:33:44 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.663 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80 18 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.80 19 2.80 4 0.163 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.80 26 2.80 23 2.81 5 0.914 0.415 0.000- 16 2.77 6 2.77 8 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80 20 2.81 6 0.914 0.165 1.000- 7 2.77 5 2.77 4 2.77 13 2.77 8 2.77 9 2.77 32 2.79 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80 18 2.81 8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.913 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 28 2.80 30 2.80 32 2.80 10 0.913 0.665 0.000- 11 2.77 5 2.77 1 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79 20 2.82 11 0.664 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 13 2.77 15 2.77 30 2.80 21 2.80 17 2.81 12 0.163 0.665 1.000- 10 2.77 9 2.77 4 2.77 3 2.77 16 2.77 14 2.78 28 2.79 26 2.79 27 2.80 13 0.664 0.164 1.000- 9 2.77 11 2.77 6 2.77 14 2.77 7 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.414 0.414 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.78 3 2.78 25 2.79 27 2.80 31 2.80 15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79 22 2.81 16 0.163 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80 22 2.81 17 0.747 0.748 0.079- 40 2.77 18 2.77 38 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.78 36 2.78 10 2.79 1 2.80 11 2.81 18 0.747 0.498 0.079- 41 2.76 17 2.77 29 2.77 36 2.77 19 2.77 24 2.77 25 2.77 20 2.77 44 2.77 5 2.79 1 2.80 7 2.81 19 0.497 0.748 0.079- 45 2.76 38 2.77 17 2.77 41 2.77 21 2.77 18 2.77 26 2.77 25 2.77 23 2.77 1 2.80 3 2.80 2 2.81 20 0.998 0.498 0.080- 24 2.76 34 2.76 36 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.80 5 2.81 10 2.82 21 0.497 0.998 0.079- 23 2.77 19 2.77 38 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.78 39 2.78 15 2.79 2 2.80 11 2.80 22 0.247 0.248 0.080- 33 2.75 24 2.76 39 2.76 31 2.76 27 2.76 20 2.76 23 2.77 21 2.78 35 2.79 16 2.81 8 2.81 15 2.81 23 0.247 0.998 0.079- 45 2.76 21 2.77 24 2.77 32 2.77 26 2.77 19 2.77 22 2.77 46 2.78 39 2.78 8 2.79 2 2.80 4 2.81 24 0.998 0.249 0.080- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.80 35 2.80 5 2.80 6 2.82 25 0.497 0.498 0.079- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 26 2.78 41 2.78 7 2.79 14 2.79 3 2.80 26 0.247 0.748 0.079- 43 2.76 47 2.76 19 2.77 45 2.77 23 2.77 28 2.77 32 2.78 27 2.78 25 2.78 3 2.79 12 2.79 4 2.80 27 0.247 0.498 0.079- 43 2.76 22 2.76 31 2.77 20 2.77 28 2.77 25 2.77 26 2.78 34 2.78 33 2.78 16 2.79 14 2.80 12 2.80 28 0.997 0.748 0.079- 47 2.76 40 2.77 20 2.77 17 2.77 27 2.77 26 2.77 30 2.78 34 2.78 32 2.78 10 2.79 12 2.79 9 2.80 29 0.747 0.248 0.079- 42 2.75 32 2.77 48 2.77 18 2.77 25 2.77 44 2.77 30 2.77 31 2.78 24 2.78 6 2.80 7 2.80 13 2.80 30 0.747 0.998 0.079- 40 2.76 21 2.77 37 2.77 29 2.77 31 2.77 48 2.78 17 2.78 28 2.78 32 2.78 13 2.80 11 2.80 9 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 25 2.77 21 2.77 30 2.77 29 2.78 33 2.79 15 2.79 14 2.80 13 2.80 32 0.997 0.999 0.079- 47 2.75 29 2.77 23 2.77 26 2.78 48 2.78 30 2.78 24 2.78 46 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.329 0.332 0.157- 49 2.73 35 2.75 22 2.75 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78 42 2.79 31 2.79 50 2.80 51 2.86 34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 53 2.77 40 2.77 36 2.78 27 2.78 43 2.78 28 2.78 47 2.78 55 2.80 51 2.84 35 0.082 0.332 0.159- 33 2.75 34 2.76 36 2.77 39 2.77 46 2.78 44 2.78 22 2.79 51 2.79 57 2.79 58 2.79 20 2.79 24 2.80 36 0.830 0.581 0.157- 20 2.76 41 2.77 44 2.77 38 2.77 18 2.77 35 2.77 34 2.78 17 2.78 40 2.78 55 2.79 64 2.80 58 2.81 37 0.580 0.081 0.157- 42 2.77 40 2.77 31 2.77 21 2.77 30 2.77 39 2.77 38 2.77 48 2.78 33 2.78 50 2.80 52 2.80 56 2.80 38 0.581 0.831 0.157- 19 2.77 17 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 64 2.81 61 2.81 39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.76 38 2.77 37 2.77 35 2.77 33 2.78 23 2.78 21 2.78 50 2.79 61 2.80 57 2.81 40 0.831 0.832 0.156- 30 2.76 17 2.77 47 2.77 28 2.77 37 2.77 48 2.77 38 2.77 34 2.77 36 2.78 55 2.79 54 2.81 56 2.81 41 0.581 0.580 0.157- 18 2.76 36 2.77 43 2.77 19 2.77 42 2.77 44 2.77 38 2.78 25 2.78 45 2.79 62 2.79 60 2.79 64 2.81 42 0.581 0.330 0.156- 29 2.75 31 2.76 48 2.76 49 2.76 37 2.77 25 2.77 41 2.77 44 2.78 43 2.78 33 2.79 60 2.81 52 2.82 43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.77 49 2.77 41 2.77 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.79 58 2.80 59 2.81 45 0.330 0.832 0.157- 39 2.76 23 2.76 19 2.76 43 2.77 46 2.77 47 2.77 26 2.77 38 2.78 41 2.79 62 2.80 63 2.80 61 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.76 47 2.77 45 2.77 48 2.77 23 2.78 35 2.78 32 2.78 63 2.80 59 2.81 57 2.81 47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.77 43 2.78 34 2.78 54 2.82 63 2.82 48 0.831 0.082 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 30 2.78 32 2.78 37 2.78 54 2.80 59 2.80 52 2.80 49 0.414 0.414 0.233- 65 2.61 66 2.69 33 2.73 42 2.76 43 2.77 52 2.78 60 2.79 50 2.79 62 2.79 53 2.79 51 2.80 50 0.414 0.163 0.236- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.80 51 2.82 51 0.160 0.416 0.238- 67 2.72 68 2.75 58 2.76 55 2.77 57 2.78 35 2.79 49 2.80 53 2.81 50 2.82 34 2.84 33 2.86 52 0.664 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 49 2.78 37 2.80 48 2.80 42 2.82 53 0.163 0.668 0.234- 63 2.74 54 2.75 34 2.77 47 2.77 62 2.78 43 2.79 49 2.79 55 2.80 51 2.81 54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.911 0.667 0.236- 56 2.74 64 2.76 54 2.77 51 2.77 36 2.79 40 2.79 58 2.79 53 2.80 34 2.80 56 0.664 0.914 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.80 40 2.81 57 0.164 0.163 0.237- 63 2.75 59 2.77 61 2.77 50 2.77 51 2.78 35 2.79 58 2.79 46 2.81 39 2.81 58 0.912 0.415 0.237- 60 2.74 51 2.76 64 2.76 59 2.77 35 2.79 57 2.79 55 2.79 44 2.80 36 2.81 59 0.914 0.164 0.236- 54 2.76 58 2.77 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81 44 2.81 60 0.665 0.414 0.236- 58 2.74 59 2.77 64 2.77 52 2.78 62 2.78 49 2.79 41 2.79 44 2.79 42 2.81 61 0.414 0.914 0.236- 62 2.75 50 2.76 57 2.77 64 2.77 63 2.77 56 2.77 39 2.80 38 2.81 45 2.81 62 0.415 0.666 0.236- 66 2.69 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.79 45 2.80 43 2.82 63 0.164 0.915 0.236- 53 2.74 57 2.75 59 2.77 61 2.77 62 2.77 54 2.78 46 2.80 45 2.80 47 2.82 64 0.664 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 38 2.81 41 2.81 65 0.522 0.368 0.316- 69 0.98 66 1.55 49 2.61 66 0.427 0.529 0.313- 69 0.99 65 1.55 49 2.69 62 2.69 67 0.251 0.458 0.320- 70 0.99 68 1.56 51 2.72 68 0.093 0.570 0.318- 70 0.98 67 1.56 51 2.75 69 0.425 0.443 0.321- 65 0.98 66 0.99 70 0.157 0.469 0.319- 68 0.98 67 0.99 71 0.569 0.445 0.405- 72 0.310 0.573 0.412- 73 0.442 0.444 0.414- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899640 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) 0.663433410 0.664798150 0.999924770 0.413698320 0.914543100 0.999789240 0.413683200 0.664870640 0.999870890 0.163497070 0.914901650 0.999617260 0.913690960 0.414629310 0.000309200 0.913568840 0.164878300 0.999904150 0.663795910 0.414568220 0.999770350 0.163624270 0.164923920 0.000406150 0.913302190 0.914916170 0.999612330 0.913403430 0.664673270 0.000006530 0.663583690 0.914628020 0.999748870 0.163417800 0.664822410 0.999807050 0.663824160 0.164457670 0.999846210 0.413677610 0.414477340 0.999788250 0.413568360 0.164510780 0.000228070 0.163486500 0.414500270 0.000315160 0.747193710 0.747620960 0.078969680 0.747388350 0.497843610 0.079034220 0.497324740 0.747746420 0.079094880 0.997654020 0.497601390 0.079643730 0.497129000 0.997687270 0.079027610 0.247160430 0.248383680 0.079951430 0.247388490 0.998097160 0.078905530 0.998121180 0.248580850 0.079654540 0.497355680 0.497627190 0.078620610 0.247104160 0.748100570 0.078593770 0.247156660 0.497734490 0.078969350 0.997137960 0.747602020 0.078673620 0.747473760 0.247942790 0.078961990 0.746939390 0.998092930 0.078910650 0.496534810 0.248022900 0.078986750 0.997034420 0.998641550 0.078659850 0.329482660 0.331631790 0.157396320 0.080582910 0.581275460 0.157089000 0.081665460 0.332034320 0.158765410 0.830473890 0.580828280 0.157053820 0.580379900 0.081339610 0.156873020 0.580849680 0.830976470 0.156842190 0.330574950 0.080712690 0.157215250 0.830544670 0.831730160 0.156433370 0.581188560 0.580365130 0.156747140 0.581346680 0.330269230 0.156194960 0.330755070 0.582005830 0.155948440 0.831804830 0.330504580 0.156846220 0.330143130 0.831745980 0.156511780 0.080672450 0.081915530 0.156941560 0.079678620 0.832718920 0.155923380 0.830788510 0.081505560 0.156817480 0.413532720 0.414385520 0.233429710 0.414464140 0.162548640 0.236115170 0.160114730 0.415914460 0.238307690 0.664490640 0.163527760 0.236167940 0.162983440 0.667919170 0.234308520 0.913621390 0.915102680 0.235857130 0.911203340 0.666853560 0.235503380 0.663773830 0.914386950 0.236033500 0.164105730 0.162947040 0.236832220 0.911876510 0.414570780 0.236672610 0.914064170 0.164081690 0.236267790 0.665029210 0.414081740 0.235673640 0.414156100 0.914032960 0.236176660 0.414679270 0.665557150 0.235585430 0.164099480 0.914756210 0.235766290 0.663625240 0.664478170 0.236213510 0.521851540 0.367924650 0.315688540 0.427254900 0.528602250 0.313342320 0.250702750 0.458395870 0.320461700 0.092635000 0.569725520 0.318113730 0.425108410 0.442571110 0.320557450 0.156929260 0.468674210 0.318852950 0.569390760 0.444587240 0.404530930 0.310399620 0.573111210 0.412157450 0.441787510 0.443598250 0.413963060 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) 0.66343341 0.66479815 0.99992477 0.41369832 0.91454310 0.99978924 0.41368320 0.66487064 0.99987089 0.16349707 0.91490165 0.99961726 0.91369096 0.41462931 0.00030920 0.91356884 0.16487830 0.99990415 0.66379591 0.41456822 0.99977035 0.16362427 0.16492392 0.00040615 0.91330219 0.91491617 0.99961233 0.91340343 0.66467327 0.00000653 0.66358369 0.91462802 0.99974887 0.16341780 0.66482241 0.99980705 0.66382416 0.16445767 0.99984621 0.41367761 0.41447734 0.99978825 0.41356836 0.16451078 0.00022807 0.16348650 0.41450027 0.00031516 0.74719371 0.74762096 0.07896968 0.74738835 0.49784361 0.07903422 0.49732474 0.74774642 0.07909488 0.99765402 0.49760139 0.07964373 0.49712900 0.99768727 0.07902761 0.24716043 0.24838368 0.07995143 0.24738849 0.99809716 0.07890553 0.99812118 0.24858085 0.07965454 0.49735568 0.49762719 0.07862061 0.24710416 0.74810057 0.07859377 0.24715666 0.49773449 0.07896935 0.99713796 0.74760202 0.07867362 0.74747376 0.24794279 0.07896199 0.74693939 0.99809293 0.07891065 0.49653481 0.24802290 0.07898675 0.99703442 0.99864155 0.07865985 0.32948266 0.33163179 0.15739632 0.08058291 0.58127546 0.15708900 0.08166546 0.33203432 0.15876541 0.83047389 0.58082828 0.15705382 0.58037990 0.08133961 0.15687302 0.58084968 0.83097647 0.15684219 0.33057495 0.08071269 0.15721525 0.83054467 0.83173016 0.15643337 0.58118856 0.58036513 0.15674714 0.58134668 0.33026923 0.15619496 0.33075507 0.58200583 0.15594844 0.83180483 0.33050458 0.15684622 0.33014313 0.83174598 0.15651178 0.08067245 0.08191553 0.15694156 0.07967862 0.83271892 0.15592338 0.83078851 0.08150556 0.15681748 0.41353272 0.41438552 0.23342971 0.41446414 0.16254864 0.23611517 0.16011473 0.41591446 0.23830769 0.66449064 0.16352776 0.23616794 0.16298344 0.66791917 0.23430852 0.91362139 0.91510268 0.23585713 0.91120334 0.66685356 0.23550338 0.66377383 0.91438695 0.23603350 0.16410573 0.16294704 0.23683222 0.91187651 0.41457078 0.23667261 0.91406417 0.16408169 0.23626779 0.66502921 0.41408174 0.23567364 0.41415610 0.91403296 0.23617666 0.41467927 0.66555715 0.23558543 0.16409948 0.91475621 0.23576629 0.66362524 0.66447817 0.23621351 0.52185154 0.36792465 0.31568854 0.42725490 0.52860225 0.31334232 0.25070275 0.45839587 0.32046170 0.09263500 0.56972552 0.31811373 0.42510841 0.44257111 0.32055745 0.15692926 0.46867421 0.31885295 0.56939076 0.44458724 0.40453093 0.31039962 0.57311121 0.41215745 0.44178751 0.44359825 0.41396306 position of ions in cartesian coordinates (Angst): 11.04069474 6.38308390 29.05022512 9.65635543 8.78101923 29.04628764 8.27214107 6.38377992 29.04865977 6.88438688 8.78446186 29.04129121 12.42847670 3.98107858 0.00898301 11.04264061 1.58308506 29.04962606 9.65757671 3.98049202 29.04573884 2.72833332 1.58352309 0.01179964 15.19748149 8.78460128 29.04114798 13.81139500 6.38188486 0.00018971 12.42728020 8.78183459 29.04511480 5.49720634 6.38331684 29.04680507 8.27141466 1.57904637 29.04794276 6.88403643 3.97961943 29.04625888 5.49714814 1.57955631 0.00662598 4.11031982 3.97983960 0.00915616 12.42846086 7.17831016 2.29425958 11.04599064 4.78006374 2.29613462 9.65888415 7.17951477 2.29789694 13.81931827 4.77773806 2.31384236 11.04224853 9.57933104 2.29594258 4.11714532 2.38486504 2.32278178 8.27567276 9.58326661 2.29239587 12.44406479 2.38675818 2.31415641 8.27270381 4.77798578 2.28411825 6.88667690 7.18291515 2.28333849 5.49936719 4.77901602 2.29424999 15.19946268 7.17812831 2.28565832 9.66162495 2.38063182 2.29403617 13.81412001 9.58322600 2.29254461 6.87993408 2.38140100 2.29475550 16.58993975 9.58849359 2.28525827 5.49132533 3.18417484 4.57274254 4.11568591 5.58113772 4.56381415 2.74603231 3.18803974 4.61251790 12.42717303 5.57684410 4.56279209 6.88551574 0.78098526 4.55753941 11.04629837 7.97865116 4.55664372 4.11247803 0.77496586 4.56748202 13.81881971 7.98588774 4.54476652 9.66080414 5.57239715 4.55388229 8.27616316 3.17109217 4.53784013 6.89336831 5.58815039 4.53067813 11.05427219 3.17335189 4.55676080 8.27100575 7.98603964 4.54704452 1.34850198 0.78651498 4.55953066 5.49952431 7.99538135 4.52995008 9.66269080 0.78257863 4.55592584 6.88192105 3.97873782 6.78169581 5.49620253 1.56071675 6.85971490 4.08077683 3.99341799 6.92341289 8.27364895 1.57011781 6.86124799 5.50955736 6.41305049 6.80722736 15.20205434 8.78639206 6.85221821 13.79908915 6.40281900 6.84194092 12.42805190 8.77951995 6.85734219 2.72271248 1.56454200 6.88054693 12.40803562 3.98051660 6.87590987 11.04371631 1.57543638 6.86414888 9.66855341 3.97582106 6.84688739 9.65860285 8.77612110 6.86150133 8.28699003 6.39037147 6.84432467 6.89025950 8.78306541 6.84957909 11.04104775 6.38001160 6.86257191 7.82528744 3.53264207 9.17151313 7.66721218 5.07539396 9.10334978 5.32061068 4.40130481 9.31018493 4.18527971 5.47024055 9.24197074 7.16650496 4.24936280 9.31296670 4.33793087 4.49999267 9.26344687 8.77732521 4.26872075 11.75259873 6.61838260 5.50274837 11.97416752 7.35711837 4.25922492 12.02662485 -------------------------------------------------------------------------------------------------------- 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 4675 (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) : 0.4216007E+04 (-0.2538042E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem Tr[quadrupol] -14406.096459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010406 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64181932 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400716.07268545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.20571880 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00168440 eigenvalues EBANDS = 2462.57439975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.00675571 eV energy without entropy = 4216.00844011 energy(sigma->0) = 4216.00731718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.4322301E+04 (-0.3928272E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem Tr[quadrupol] -14406.096459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010406 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64181932 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400716.07268545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.20571880 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00256801 eigenvalues EBANDS = -1859.73076368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.29415531 eV energy without entropy = -106.29672332 energy(sigma->0) = -106.29501131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) :-0.3211439E+03 (-0.3001254E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem Tr[quadrupol] -14406.096459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010406 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64181932 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400716.07268545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.20571880 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00965029 eigenvalues EBANDS = -2180.88176407 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.43807342 eV energy without entropy = -427.44772371 energy(sigma->0) = -427.44129019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.8475207E+01 (-0.8376866E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem Tr[quadrupol] -14406.096459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010406 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64181932 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400716.07268545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.20571880 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01173205 eigenvalues EBANDS = -2189.35905275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.91328035 eV energy without entropy = -435.92501239 energy(sigma->0) = -435.91719103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11200 total energy-change (2. order) :-0.2909126E+00 (-0.2901520E+00) number of electron 674.0000008 magnetization 69.8734812 augmentation part 188.3534951 magnetization 53.6279796 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000152 electrons x Angstroem Tr[quadrupol] -14406.096459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010406 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99419E+01 rms(broyden)= 0.99414E+01 rms(prec ) = 0.10017E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64181932 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400716.07268545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.20571880 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01183726 eigenvalues EBANDS = -2189.65007056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.20419295 eV energy without entropy = -436.21603021 energy(sigma->0) = -436.20813870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9715 total energy-change (2. order) : 0.4738006E+02 (-0.1106991E+02) number of electron 674.0000009 magnetization 67.0561690 augmentation part 199.3852116 magnetization 50.5839789 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.797049 electrons x Angstroem Tr[quadrupol] -14393.288155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018585 eV added-field ion interaction 37.766776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71721E+01 rms(broyden)= 0.71715E+01 rms(prec ) = 0.76606E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9201 0.9201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.40041562 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -399858.45563696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64941417 PAW double counting = 52066.87324012 -50358.65348193 entropy T*S EENTRO = 0.01937230 eigenvalues EBANDS = -2952.46471859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.82413128 eV energy without entropy = -388.84350358 energy(sigma->0) = -388.83058871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11263 total energy-change (2. order) :-0.3871404E+03 (-0.4104838E+02) number of electron 674.0000008 magnetization 65.4688890 augmentation part 182.1077048 magnetization 48.1220022 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.243470 electrons x Angstroem Tr[quadrupol] -14405.899351 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.140395 eV added-field ion interaction -239.951277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14537E+02 rms(broyden)= 0.14536E+02 rms(prec ) = 0.19472E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6172 1.0801 0.1543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1112.56055361 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400721.42675904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.99668845 PAW double counting = 56064.81595264 -54390.23325997 entropy T*S EENTRO = 0.00273238 eigenvalues EBANDS = -2156.48767618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -775.96450412 eV energy without entropy = -775.96723650 energy(sigma->0) = -775.96541491 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10069 total energy-change (2. order) : 0.2791227E+03 (-0.1116692E+02) number of electron 674.0000008 magnetization 62.7020118 augmentation part 196.1834695 magnetization 50.2144287 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.473310 electrons x Angstroem Tr[quadrupol] -14409.035227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.178962 eV added-field ion interaction 95.055127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90710E+01 rms(broyden)= 0.90707E+01 rms(prec ) = 0.10293E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6339 1.4099 0.3309 0.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1448.52839069 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400434.97284756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.17466583 PAW double counting = 58011.44125478 -56361.27731238 entropy T*S EENTRO = -0.01384238 eigenvalues EBANDS = -2475.52939994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.84182697 eV energy without entropy = -496.82798459 energy(sigma->0) = -496.83721284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10183 total energy-change (2. order) : 0.8429380E+02 (-0.6710757E+01) number of electron 674.0000009 magnetization 60.3345895 augmentation part 200.8865582 magnetization 48.3568977 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.201575 electrons x Angstroem Tr[quadrupol] -14386.889988 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001189 eV added-field ion interaction -8.949841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55010E+01 rms(broyden)= 0.55008E+01 rms(prec ) = 0.72009E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7079 1.7022 0.6204 0.3868 0.1221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.70119571 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -399816.25805530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.44503840 PAW double counting = 60699.52472776 -59078.28622806 entropy T*S EENTRO = -0.00371594 eigenvalues EBANDS = -2881.47824967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.54802309 eV energy without entropy = -412.54430716 energy(sigma->0) = -412.54678445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10333 total energy-change (2. order) : 0.1473470E+02 (-0.4129732E+01) number of electron 674.0000009 magnetization 58.6257988 augmentation part 199.9593032 magnetization 43.8927287 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.363562 electrons x Angstroem Tr[quadrupol] -14411.522571 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.163432 eV added-field ion interaction -90.837248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43920E+01 rms(broyden)= 0.43914E+01 rms(prec ) = 0.63014E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6929 1.8510 0.6460 0.4584 0.3829 0.1261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1262.65154553 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400444.96495435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.04249055 PAW double counting = 61192.88448415 -59564.73759301 entropy T*S EENTRO = -0.02613865 eigenvalues EBANDS = -2163.47042125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.81332305 eV energy without entropy = -397.78718440 energy(sigma->0) = -397.80461016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10332 total energy-change (2. order) : 0.4806728E+01 (-0.2500662E+01) number of electron 674.0000009 magnetization 56.9080123 augmentation part 199.2970875 magnetization 41.0455007 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.634826 electrons x Angstroem Tr[quadrupol] -14424.824191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011790 eV added-field ion interaction -26.291943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47045E+01 rms(broyden)= 0.47043E+01 rms(prec ) = 0.59806E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6761 2.1458 0.7328 0.4253 0.4253 0.1284 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.34849289 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400681.45775086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66221589 PAW double counting = 61661.36794456 -60034.72322958 entropy T*S EENTRO = -0.00877295 eigenvalues EBANDS = -1988.00275930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.00659536 eV energy without entropy = -392.99782241 energy(sigma->0) = -393.00367104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9970 total energy-change (2. order) : 0.1639180E+02 (-0.7853722E+00) number of electron 674.0000009 magnetization 55.9298309 augmentation part 200.3871668 magnetization 39.8460517 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.046566 electrons x Angstroem Tr[quadrupol] -14416.767220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction 2.067492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29977E+01 rms(broyden)= 0.29968E+01 rms(prec ) = 0.38137E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6372 2.0749 0.6206 0.6206 0.3800 0.3800 0.1272 0.2572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.71965420 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400488.48223435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95981603 PAW double counting = 62392.90370173 -60775.40247833 entropy T*S EENTRO = 0.01106323 eigenvalues EBANDS = -2183.13158370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.61479720 eV energy without entropy = -376.62586043 energy(sigma->0) = -376.61848494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10167 total energy-change (2. order) : 0.4810220E+00 (-0.3371440E+00) number of electron 674.0000009 magnetization 55.3233890 augmentation part 200.8098305 magnetization 39.3598241 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.253830 electrons x Angstroem Tr[quadrupol] -14411.778086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001885 eV added-field ion interaction 8.240635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25086E+01 rms(broyden)= 0.25086E+01 rms(prec ) = 0.32520E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5952 2.0889 0.5701 0.4681 0.4681 0.4114 0.4114 0.1275 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.89097567 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400374.15168330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.46472812 PAW double counting = 62201.70102847 -60583.07958228 entropy T*S EENTRO = 0.00072738 eigenvalues EBANDS = -2302.76723324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.13377519 eV energy without entropy = -376.13450257 energy(sigma->0) = -376.13401765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10129 total energy-change (2. order) : 0.1648098E+01 (-0.1334743E+00) number of electron 674.0000009 magnetization 53.9804027 augmentation part 200.9053874 magnetization 38.1723378 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.274906 electrons x Angstroem Tr[quadrupol] -14408.800438 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002211 eV added-field ion interaction 7.284425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16875E+01 rms(broyden)= 0.16875E+01 rms(prec ) = 0.20718E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6131 2.1304 0.6969 0.6969 0.6136 0.4130 0.4130 0.1274 0.2343 0.1922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.93443989 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400316.77591074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.94650056 PAW double counting = 62206.55872838 -60588.03766030 entropy T*S EENTRO = -0.01186298 eigenvalues EBANDS = -2355.90717611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.48567730 eV energy without entropy = -374.47381432 energy(sigma->0) = -374.48172297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10451 total energy-change (2. order) :-0.2261658E+01 (-0.1282318E+00) number of electron 674.0000009 magnetization 52.2298645 augmentation part 201.0198573 magnetization 36.4938247 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.351810 electrons x Angstroem Tr[quadrupol] -14403.547854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003621 eV added-field ion interaction 8.272543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11837E+01 rms(broyden)= 0.11836E+01 rms(prec ) = 0.12604E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6208 2.1107 0.8624 0.8624 0.5444 0.5444 0.3621 0.3621 0.1274 0.2363 0.1961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.92114760 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400212.64347110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.07906484 PAW double counting = 62286.47733669 -60668.81208526 entropy T*S EENTRO = -0.00741292 eigenvalues EBANDS = -2459.56917926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.74733543 eV energy without entropy = -376.73992250 energy(sigma->0) = -376.74486445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10442 total energy-change (2. order) :-0.5060613E+01 (-0.1062869E+00) number of electron 674.0000009 magnetization 49.4695482 augmentation part 201.0304161 magnetization 33.9968797 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.457953 electrons x Angstroem Tr[quadrupol] -14401.535466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006135 eV added-field ion interaction 25.798372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13240E+01 rms(broyden)= 0.13240E+01 rms(prec ) = 0.15875E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6456 1.9646 1.0893 1.0893 0.6625 0.6625 0.3648 0.3648 0.3468 0.1274 0.2447 0.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.44446239 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400169.31473599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.11070557 PAW double counting = 62243.31220430 -60624.50671781 entropy T*S EENTRO = -0.01157308 eigenvalues EBANDS = -2523.64955753 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.80794816 eV energy without entropy = -381.79637508 energy(sigma->0) = -381.80409047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11227 total energy-change (2. order) :-0.5178435E+01 (-0.1845062E+00) number of electron 674.0000009 magnetization 47.0350674 augmentation part 200.6614358 magnetization 32.1459694 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.565458 electrons x Angstroem Tr[quadrupol] -14401.897022 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009354 eV added-field ion interaction 36.915885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10188E+01 rms(broyden)= 0.10187E+01 rms(prec ) = 0.11461E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6663 1.7765 1.7765 0.9758 0.6904 0.6904 0.5692 0.3648 0.3648 0.1274 0.2514 0.2261 0.1827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.55875604 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400186.85697642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.10381729 PAW double counting = 62110.57570690 -60488.65082865 entropy T*S EENTRO = -0.00399110 eigenvalues EBANDS = -2522.52013130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.98638325 eV energy without entropy = -386.98239215 energy(sigma->0) = -386.98505288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10722 total energy-change (2. order) :-0.3769533E+01 (-0.1020597E+00) number of electron 674.0000009 magnetization 44.8139483 augmentation part 200.4839727 magnetization 30.3320805 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.675236 electrons x Angstroem Tr[quadrupol] -14402.102447 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013339 eV added-field ion interaction 48.112046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69583E+00 rms(broyden)= 0.69580E+00 rms(prec ) = 0.74083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6697 1.9523 1.9523 0.8553 0.6716 0.6716 0.7114 0.3758 0.3758 0.3547 0.1274 0.2381 0.2381 0.1822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.75093266 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400191.30023256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.52098981 PAW double counting = 62085.90776709 -60462.89300893 entropy T*S EENTRO = -0.00928893 eigenvalues EBANDS = -2531.54033927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.75591613 eV energy without entropy = -390.74662721 energy(sigma->0) = -390.75281983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10511 total energy-change (2. order) :-0.3266176E+01 (-0.5323756E-01) number of electron 674.0000009 magnetization 41.7617679 augmentation part 200.4758206 magnetization 27.9349404 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.746307 electrons x Angstroem Tr[quadrupol] -14401.234198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016294 eV added-field ion interaction 50.949350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65509E+00 rms(broyden)= 0.65509E+00 rms(prec ) = 0.73032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7038 2.1097 2.1097 0.8668 0.8668 0.7043 0.7043 0.6370 0.3810 0.3810 0.1274 0.3150 0.2430 0.2250 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.58528144 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400174.40387173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.17111183 PAW double counting = 62117.63388616 -60494.90349654 entropy T*S EENTRO = -0.01324057 eigenvalues EBANDS = -2551.89902709 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.02209253 eV energy without entropy = -394.00885196 energy(sigma->0) = -394.01767901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11435 total energy-change (2. order) :-0.3546429E+01 (-0.9532008E-01) number of electron 674.0000009 magnetization 38.2931786 augmentation part 200.4912224 magnetization 25.5185523 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.766622 electrons x Angstroem Tr[quadrupol] -14400.614030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017194 eV added-field ion interaction 52.336179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74167E+00 rms(broyden)= 0.74166E+00 rms(prec ) = 0.87718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7257 2.2713 2.2713 1.0602 1.0602 0.6987 0.6987 0.6177 0.3735 0.3735 0.3931 0.1274 0.2940 0.2381 0.2251 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.97121131 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400159.45699455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.76621199 PAW double counting = 62124.85502739 -60502.45277673 entropy T*S EENTRO = -0.01652007 eigenvalues EBANDS = -2569.04194477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.56852145 eV energy without entropy = -397.55200137 energy(sigma->0) = -397.56301475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11940 total energy-change (2. order) :-0.3039141E+01 (-0.1152749E+00) number of electron 674.0000009 magnetization 35.4759154 augmentation part 200.4354368 magnetization 24.0495289 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.765363 electrons x Angstroem Tr[quadrupol] -14400.634357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017137 eV added-field ion interaction 47.683166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72723E+00 rms(broyden)= 0.72722E+00 rms(prec ) = 0.85755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7432 2.4424 2.4424 1.2065 1.2065 0.6757 0.6757 0.5876 0.5876 0.3732 0.3732 0.1274 0.3226 0.1822 0.2361 0.2361 0.2154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.31825466 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400163.04616134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.70678797 PAW double counting = 62095.83144461 -60473.39912831 entropy T*S EENTRO = -0.01736688 eigenvalues EBANDS = -2561.80875739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.60766269 eV energy without entropy = -400.59029581 energy(sigma->0) = -400.60187373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11537 total energy-change (2. order) :-0.2388283E+01 (-0.7116711E-01) number of electron 674.0000009 magnetization 29.7635383 augmentation part 200.3425949 magnetization 19.3945103 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.704921 electrons x Angstroem Tr[quadrupol] -14401.294374 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014537 eV added-field ion interaction 41.814293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63573E+00 rms(broyden)= 0.63572E+00 rms(prec ) = 0.74779E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8249 3.6822 2.4250 1.3855 1.3855 0.6774 0.6774 0.6838 0.6838 0.3758 0.3758 0.4032 0.1274 0.2931 0.2425 0.2252 0.1823 0.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.45198087 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400178.92941858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.90297276 PAW double counting = 62035.85041321 -60413.05495757 entropy T*S EENTRO = -0.01740982 eigenvalues EBANDS = -2541.00679051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.99594564 eV energy without entropy = -402.97853583 energy(sigma->0) = -402.99014237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12944 total energy-change (2. order) :-0.4241192E+01 (-0.2055318E+00) number of electron 674.0000009 magnetization 26.4926882 augmentation part 200.1121627 magnetization 18.4628927 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.492499 electrons x Angstroem Tr[quadrupol] -14403.041053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007096 eV added-field ion interaction 23.336186 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64636E+00 rms(broyden)= 0.64635E+00 rms(prec ) = 0.76892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8460 4.3643 2.5071 1.4294 1.4294 0.6826 0.6826 0.6759 0.6759 0.4949 0.3758 0.3758 0.1274 0.2936 0.2771 0.2308 0.2308 0.1822 0.1926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.98131563 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400221.13487650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.74285397 PAW double counting = 61901.42357928 -60277.84248202 entropy T*S EENTRO = -0.02224758 eigenvalues EBANDS = -2482.19254444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.23713767 eV energy without entropy = -407.21489009 energy(sigma->0) = -407.22972181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11804 total energy-change (2. order) :-0.2062351E+01 (-0.6263153E-01) number of electron 674.0000009 magnetization 25.5753742 augmentation part 199.9976816 magnetization 19.1030195 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.307676 electrons x Angstroem Tr[quadrupol] -14404.533941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002769 eV added-field ion interaction 12.742710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65530E+00 rms(broyden)= 0.65530E+00 rms(prec ) = 0.79239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8026 4.3455 2.4919 1.4255 1.4255 0.6822 0.6822 0.6797 0.6797 0.4925 0.3758 0.3758 0.1274 0.2976 0.2760 0.2313 0.2313 0.1822 0.1928 0.0540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.39216583 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400250.85453940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.11698095 PAW double counting = 61815.39016197 -60191.39233226 entropy T*S EENTRO = -0.02156071 eigenvalues EBANDS = -2442.73762892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.29948855 eV energy without entropy = -409.27792784 energy(sigma->0) = -409.29230165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10543 total energy-change (2. order) :-0.3711850E+00 (-0.6848983E-02) number of electron 674.0000009 magnetization 24.8421691 augmentation part 199.9783754 magnetization 18.7892413 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.243472 electrons x Angstroem Tr[quadrupol] -14405.108689 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001734 eV added-field ion interaction 9.357206 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63911E+00 rms(broyden)= 0.63911E+00 rms(prec ) = 0.77455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7723 4.3400 2.4891 1.4242 1.4242 0.6823 0.6823 0.6806 0.6806 0.4965 0.3759 0.3759 0.1274 0.2975 0.2785 0.2313 0.2313 0.1822 0.1930 0.1705 0.0819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.00769734 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400260.88780786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.82321094 PAW double counting = 61791.26231360 -60167.18332764 entropy T*S EENTRO = -0.02106346 eigenvalues EBANDS = -2429.47896050 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.67067360 eV energy without entropy = -409.64961013 energy(sigma->0) = -409.66365244 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10690 total energy-change (2. order) :-0.2688367E+00 (-0.3835426E-02) number of electron 674.0000009 magnetization 23.4412179 augmentation part 199.9648673 magnetization 17.7479215 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.242259 electrons x Angstroem Tr[quadrupol] -14406.152308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001717 eV added-field ion interaction 19.429902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60589E+00 rms(broyden)= 0.60589E+00 rms(prec ) = 0.71690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7464 4.3434 2.4900 1.4249 1.4249 0.6822 0.6822 0.6811 0.6811 0.4944 0.3758 0.3758 0.2979 0.2785 0.2314 0.2314 0.1274 0.1822 0.1932 0.1774 0.1774 0.1224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.08041071 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400268.76181834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.55722097 PAW double counting = 61776.02753271 -60151.93376318 entropy T*S EENTRO = -0.02126728 eigenvalues EBANDS = -2431.69508992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.93951033 eV energy without entropy = -409.91824305 energy(sigma->0) = -409.93242123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11336 total energy-change (2. order) :-0.7243805E+00 (-0.6499522E-02) number of electron 674.0000009 magnetization 24.5057429 augmentation part 199.9487950 magnetization 19.5150286 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.144672 electrons x Angstroem Tr[quadrupol] -14406.599493 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000612 eV added-field ion interaction 8.149995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63661E+00 rms(broyden)= 0.63661E+00 rms(prec ) = 0.76094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8161 4.3312 2.4567 1.6363 1.4096 1.4096 0.6932 0.6932 0.6524 0.6524 0.5756 0.5756 0.3755 0.3755 0.4209 0.1274 0.3008 0.2582 0.2374 0.2269 0.1822 0.1926 0.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.80160772 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400280.54736872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.92308964 PAW double counting = 61750.68099098 -60126.59554307 entropy T*S EENTRO = -0.01745900 eigenvalues EBANDS = -2408.71647241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.66389087 eV energy without entropy = -410.64643187 energy(sigma->0) = -410.65807120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10410 total energy-change (2. order) : 0.4638407E+00 (-0.2101151E-02) number of electron 674.0000009 magnetization 27.2518752 augmentation part 199.9615611 magnetization 21.7117974 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.228649 electrons x Angstroem Tr[quadrupol] -14406.459482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001529 eV added-field ion interaction 20.384976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60246E+00 rms(broyden)= 0.60246E+00 rms(prec ) = 0.70568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8809 4.3709 3.1479 2.4580 1.4001 1.4001 0.7569 0.7569 0.6952 0.6952 0.6925 0.6925 0.4444 0.3756 0.3756 0.1274 0.3126 0.3041 0.2423 0.2423 0.2250 0.1823 0.1915 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.03567195 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400273.26451652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.33092425 PAW double counting = 61765.98894123 -60141.92625966 entropy T*S EENTRO = -0.02152211 eigenvalues EBANDS = -2428.15055334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.20005021 eV energy without entropy = -410.17852810 energy(sigma->0) = -410.19287617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12670 total energy-change (2. order) : 0.3975621E+00 (-0.1132686E-01) number of electron 674.0000009 magnetization 32.0115097 augmentation part 199.9952225 magnetization 24.9602950 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.287301 electrons x Angstroem Tr[quadrupol] -14404.710130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002415 eV added-field ion interaction 17.899250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66934E+00 rms(broyden)= 0.66933E+00 rms(prec ) = 0.82293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0851 7.2069 5.0200 2.5273 1.4173 1.4173 1.0053 1.0053 0.6848 0.6848 0.7067 0.7067 0.5558 0.3754 0.3754 0.1274 0.3380 0.3380 0.2934 0.2474 0.2389 0.2260 0.1822 0.1917 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.54906040 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400252.69466470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.88285808 PAW double counting = 61783.31858536 -60159.26961754 entropy T*S EENTRO = -0.02206422 eigenvalues EBANDS = -2446.37390946 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.80248808 eV energy without entropy = -409.78042386 energy(sigma->0) = -409.79513334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14617 total energy-change (2. order) : 0.1041490E+01 (-0.2171037E-01) number of electron 674.0000009 magnetization 34.6459894 augmentation part 200.0114028 magnetization 25.2746520 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.376568 electrons x Angstroem Tr[quadrupol] -14402.684376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004148 eV added-field ion interaction 17.843011 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74233E+00 rms(broyden)= 0.74232E+00 rms(prec ) = 0.91819E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1020 8.5229 4.9955 2.5449 1.4217 1.4217 1.0226 1.0226 0.6844 0.6844 0.7079 0.7079 0.5595 0.3754 0.3754 0.3461 0.3461 0.1274 0.2950 0.2483 0.2389 0.2260 0.1822 0.1918 0.1698 0.1307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.49108830 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400228.63109703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.41827324 PAW double counting = 61802.54842227 -60178.41653721 entropy T*S EENTRO = -0.01236294 eigenvalues EBANDS = -2470.96604905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.76099843 eV energy without entropy = -408.74863549 energy(sigma->0) = -408.75687745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12061 total energy-change (2. order) : 0.5035701E+00 (-0.4851267E-02) number of electron 674.0000009 magnetization 20.6996340 augmentation part 199.9955006 magnetization 10.6248137 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.434943 electrons x Angstroem Tr[quadrupol] -14401.502670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005534 eV added-field ion interaction 18.013591 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76877E+00 rms(broyden)= 0.76877E+00 rms(prec ) = 0.93124E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0127 7.8384 2.2124 2.2124 2.3762 1.4685 1.4685 1.0084 1.0084 0.6859 0.6859 0.6896 0.6896 0.6567 0.3754 0.3754 0.3491 0.3491 0.1274 0.2953 0.2473 0.2393 0.2259 0.1822 0.1915 0.2004 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.66028254 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400216.56187040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.10935708 PAW double counting = 61823.17764759 -60199.00940417 entropy T*S EENTRO = -0.00939467 eigenvalues EBANDS = -2483.43131031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.25742834 eV energy without entropy = -408.24803367 energy(sigma->0) = -408.25429678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16584 total energy-change (2. order) :-0.3440998E+01 (-0.1487584E+00) number of electron 674.0000009 magnetization 12.3078664 augmentation part 199.9415656 magnetization 7.8432779 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.081840 electrons x Angstroem Tr[quadrupol] -14408.030938 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000196 eV added-field ion interaction -2.168587 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82950E+00 rms(broyden)= 0.82946E+00 rms(prec ) = 0.99817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1068 9.6760 2.8822 2.8822 2.3626 1.5011 1.5011 1.0346 1.0346 0.6855 0.6855 0.6612 0.6612 0.6409 0.3755 0.3755 0.3834 0.3834 0.1274 0.2986 0.2876 0.2449 0.2403 0.2260 0.1822 0.1700 0.1917 0.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.48344253 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400307.68287840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.50298551 PAW double counting = 61671.01310393 -60046.85000011 entropy T*S EENTRO = -0.00894887 eigenvalues EBANDS = -2371.96339506 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.69842648 eV energy without entropy = -411.68947761 energy(sigma->0) = -411.69544352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15844 total energy-change (2. order) :-0.1463067E+01 (-0.4935129E-01) number of electron 674.0000009 magnetization 2.2454926 augmentation part 199.8526143 magnetization 0.4595975 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.321203 electrons x Angstroem Tr[quadrupol] -14412.163765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003018 eV added-field ion interaction -21.928048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54964E+00 rms(broyden)= 0.54961E+00 rms(prec ) = 0.58713E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2074 12.6332 3.2028 3.2028 2.3090 1.5309 1.5309 0.9870 0.9870 0.6855 0.6855 0.6350 0.6350 0.6000 0.6000 0.3754 0.3754 0.3724 0.1274 0.3099 0.3099 0.2700 0.2460 0.2390 0.2260 0.1698 0.1823 0.1921 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.72115958 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400377.57762258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95180501 PAW double counting = 61582.55089176 -59958.17988587 entropy T*S EENTRO = 0.01370405 eigenvalues EBANDS = -2282.44880917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.16149322 eV energy without entropy = -413.17519727 energy(sigma->0) = -413.16606123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15413 total energy-change (2. order) :-0.2024024E+01 (-0.4136888E-01) number of electron 674.0000009 magnetization 3.1445590 augmentation part 199.3540853 magnetization 2.4713874 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.610837 electrons x Angstroem Tr[quadrupol] -14416.253880 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010916 eV added-field ion interaction -50.813547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69639E+00 rms(broyden)= 0.69495E+00 rms(prec ) = 0.78369E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1614 12.4978 3.1790 3.1790 2.3197 1.5281 1.5281 0.9491 0.9491 0.6852 0.6852 0.6321 0.6321 0.6028 0.6028 0.3754 0.3754 0.3775 0.1274 0.2995 0.2995 0.2679 0.2492 0.2365 0.2263 0.1823 0.1929 0.1867 0.1696 0.1441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.82776264 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400445.17662527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.09790522 PAW double counting = 61525.42356927 -59901.05656264 entropy T*S EENTRO = 0.01164891 eigenvalues EBANDS = -2186.12047911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.18551698 eV energy without entropy = -415.19716589 energy(sigma->0) = -415.18939995 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10845 total energy-change (2. order) : 0.2828224E+00 (-0.2093185E-02) number of electron 674.0000009 magnetization 1.6121716 augmentation part 199.8584418 magnetization 1.2632248 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.518615 electrons x Angstroem Tr[quadrupol] -14415.237501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007869 eV added-field ion interaction -47.783970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42363E+00 rms(broyden)= 0.42230E+00 rms(prec ) = 0.43963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1636 13.6518 3.0675 3.0675 2.1981 1.5576 1.5576 0.8498 0.8498 0.6854 0.6854 0.7385 0.7385 0.5759 0.4594 0.4594 0.3751 0.3751 0.3799 0.3799 0.1274 0.2904 0.2747 0.2463 0.2393 0.2260 0.1822 0.1699 0.1917 0.1873 0.1191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.86038716 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400424.14264838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28697848 PAW double counting = 61523.78027069 -59899.39668865 entropy T*S EENTRO = 0.00545855 eigenvalues EBANDS = -2210.10371645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.90269461 eV energy without entropy = -414.90815316 energy(sigma->0) = -414.90451412 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11175 total energy-change (2. order) :-0.2305317E+00 (-0.2336355E-02) number of electron 674.0000009 magnetization 4.5481994 augmentation part 199.4651211 magnetization 4.1814446 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.614354 electrons x Angstroem Tr[quadrupol] -14416.119326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011042 eV added-field ion interaction -58.438060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59049E+00 rms(broyden)= 0.58981E+00 rms(prec ) = 0.66426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1744 13.6739 3.1699 3.1699 2.1158 1.6009 1.6009 0.9328 0.9328 0.9026 0.9026 0.6859 0.6859 0.6570 0.6218 0.6218 0.4801 0.3755 0.3755 0.3624 0.1274 0.3281 0.2997 0.2463 0.2463 0.2370 0.2260 0.1919 0.1822 0.1699 0.1846 0.0975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.20312363 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400444.42458331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06543487 PAW double counting = 61569.39621554 -59945.49332376 entropy T*S EENTRO = 0.00687940 eigenvalues EBANDS = -2178.69423665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.13322631 eV energy without entropy = -415.14010570 energy(sigma->0) = -415.13551944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12972 total energy-change (2. order) :-0.3898668E+00 (-0.6810375E-02) number of electron 674.0000009 magnetization 4.2797382 augmentation part 199.8949592 magnetization 3.7771839 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.524036 electrons x Angstroem Tr[quadrupol] -14415.032178 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008034 eV added-field ion interaction -49.846918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34222E+00 rms(broyden)= 0.34094E+00 rms(prec ) = 0.37560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2148 15.1856 3.2821 3.2821 1.8603 1.7267 1.7267 1.0607 1.0607 1.0263 1.0263 0.6853 0.6853 0.6076 0.6076 0.5820 0.5820 0.3754 0.3754 0.3533 0.3470 0.1274 0.3016 0.2686 0.2454 0.2394 0.2260 0.2008 0.1699 0.1918 0.1822 0.1845 0.0981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.79727326 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400414.94833048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.53082582 PAW double counting = 61628.21921021 -60004.85207441 entropy T*S EENTRO = 0.00580447 eigenvalues EBANDS = -2216.08306591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.52309307 eV energy without entropy = -415.52889753 energy(sigma->0) = -415.52502789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13047 total energy-change (2. order) :-0.6960042E+00 (-0.6603362E-02) number of electron 674.0000009 magnetization 1.6154255 augmentation part 199.9243699 magnetization 1.1712198 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.575485 electrons x Angstroem Tr[quadrupol] -14415.337440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009689 eV added-field ion interaction -54.740796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27907E+00 rms(broyden)= 0.27901E+00 rms(prec ) = 0.31913E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2659 17.5446 3.1342 3.1342 1.9947 1.9947 1.4797 1.1331 1.1331 1.0892 1.0892 0.6852 0.6852 0.6209 0.6209 0.5945 0.5945 0.3754 0.3754 0.4170 0.3632 0.3352 0.1274 0.2966 0.2475 0.2475 0.2377 0.2261 0.1919 0.1822 0.1856 0.1700 0.1720 0.0979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.90174079 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400411.44048761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.68554299 PAW double counting = 61681.09654198 -60058.44644347 entropy T*S EENTRO = 0.00567341 eigenvalues EBANDS = -2213.82892934 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21909725 eV energy without entropy = -416.22477066 energy(sigma->0) = -416.22098839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12165 total energy-change (2. order) :-0.2692879E+00 (-0.4418863E-02) number of electron 674.0000009 magnetization 0.4712494 augmentation part 199.9223198 magnetization 0.5383478 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.672237 electrons x Angstroem Tr[quadrupol] -14416.278140 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013221 eV added-field ion interaction -61.938288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25306E+00 rms(broyden)= 0.25302E+00 rms(prec ) = 0.30047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 19.6719 2.9974 2.9974 2.1699 2.1699 1.3519 1.3519 1.3559 1.0920 1.0920 0.6857 0.6857 0.6834 0.6834 0.5731 0.5731 0.5886 0.3754 0.3754 0.3627 0.3627 0.1274 0.3092 0.2974 0.2456 0.2434 0.2261 0.2357 0.1919 0.1822 0.1846 0.1699 0.1680 0.0979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.70071678 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400415.84217161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.27491564 PAW double counting = 61686.48532689 -60064.22880568 entropy T*S EENTRO = 0.00495226 eigenvalues EBANDS = -2201.69058341 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.48838513 eV energy without entropy = -416.49333739 energy(sigma->0) = -416.49003589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11083 total energy-change (2. order) :-0.8008398E-01 (-0.1974403E-02) number of electron 674.0000009 magnetization 0.7652959 augmentation part 199.9557717 magnetization 1.1150876 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.734908 electrons x Angstroem Tr[quadrupol] -14417.473904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015800 eV added-field ion interaction -41.400403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22080E+00 rms(broyden)= 0.22075E+00 rms(prec ) = 0.25589E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2875 19.5097 3.0387 3.0387 2.1646 2.1646 1.4173 1.4173 1.3057 1.0891 1.0891 0.6857 0.6857 0.6863 0.6863 0.5870 0.5577 0.5577 0.3754 0.3754 0.3801 0.3608 0.3013 0.3013 0.1274 0.2488 0.2405 0.2333 0.2257 0.2154 0.1920 0.1822 0.1858 0.1699 0.1667 0.0979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.23602220 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400401.95156365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03179015 PAW double counting = 61683.28814337 -60061.23321875 entropy T*S EENTRO = 0.00544164 eigenvalues EBANDS = -2235.75234807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56846912 eV energy without entropy = -416.57391076 energy(sigma->0) = -416.57028300 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10517 total energy-change (2. order) :-0.1612426E+00 (-0.8095393E-03) number of electron 674.0000009 magnetization 0.9312813 augmentation part 200.0432559 magnetization 1.1352395 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.680241 electrons x Angstroem Tr[quadrupol] -14416.592760 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013537 eV added-field ion interaction -46.439119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19461E+00 rms(broyden)= 0.19452E+00 rms(prec ) = 0.23749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 20.9768 2.9159 2.9159 2.3649 2.3649 1.5396 1.3841 1.3841 1.0509 1.0509 0.6860 0.6860 0.7796 0.7796 0.5678 0.5678 0.5620 0.5620 0.3754 0.3754 0.3540 0.3540 0.1274 0.3080 0.2991 0.2489 0.2489 0.2259 0.2353 0.2353 0.1919 0.1822 0.1846 0.1699 0.1674 0.0979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.19956902 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400387.39216062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80061059 PAW double counting = 61685.48808193 -60063.49095118 entropy T*S EENTRO = 0.00443268 eigenvalues EBANDS = -2245.14655814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72971172 eV energy without entropy = -416.73414440 energy(sigma->0) = -416.73118928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11167 total energy-change (2. order) :-0.1578317E-01 (-0.9484980E-03) number of electron 674.0000009 magnetization 1.1926146 augmentation part 200.0680466 magnetization 1.3339262 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.633076 electrons x Angstroem Tr[quadrupol] -14415.784086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011725 eV added-field ion interaction -46.996917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16893E+00 rms(broyden)= 0.16891E+00 rms(prec ) = 0.21239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3158 21.1479 2.9221 2.9221 2.4412 2.4412 1.5741 1.3919 1.3919 1.0633 1.0633 0.8633 0.8633 0.6853 0.6853 0.6079 0.6079 0.5513 0.5513 0.3754 0.3754 0.4167 0.4167 0.3644 0.1274 0.3049 0.3049 0.2804 0.2451 0.2423 0.2261 0.2349 0.1919 0.1822 0.1847 0.1699 0.1674 0.0979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.64358379 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400368.67211656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68383683 PAW double counting = 61699.48566699 -60077.59717515 entropy T*S EENTRO = 0.00292160 eigenvalues EBANDS = -2263.09947638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74549489 eV energy without entropy = -416.74841649 energy(sigma->0) = -416.74646876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10959 total energy-change (2. order) :-0.5073815E-01 (-0.6840479E-03) number of electron 674.0000009 magnetization 1.3642237 augmentation part 200.0838161 magnetization 1.4188139 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.600447 electrons x Angstroem Tr[quadrupol] -14415.076684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010548 eV added-field ion interaction -44.574661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13941E+00 rms(broyden)= 0.13940E+00 rms(prec ) = 0.16895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3057 21.3306 2.9158 2.9158 2.4767 2.4767 1.6264 1.3661 1.3661 1.0798 1.0798 1.0151 1.0151 0.6852 0.6852 0.6069 0.6069 0.5729 0.5729 0.4685 0.3754 0.3754 0.4183 0.3528 0.1274 0.3288 0.2991 0.2935 0.2460 0.2460 0.2260 0.2356 0.2356 0.1919 0.1822 0.1847 0.1699 0.1674 0.0979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.06701639 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400349.68944006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54319178 PAW double counting = 61703.81288132 -60081.94622464 entropy T*S EENTRO = 0.00170282 eigenvalues EBANDS = -2284.39262464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79623304 eV energy without entropy = -416.79793586 energy(sigma->0) = -416.79680064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11653 total energy-change (2. order) :-0.1490233E+00 (-0.9388280E-03) number of electron 674.0000009 magnetization 1.3145335 augmentation part 200.1044454 magnetization 1.2815399 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.567231 electrons x Angstroem Tr[quadrupol] -14414.731923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009413 eV added-field ion interaction -28.569657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96227E-01 rms(broyden)= 0.96223E-01 rms(prec ) = 0.10702E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3000 21.5516 2.8958 2.8958 2.5237 2.5237 1.8624 1.2394 1.2394 1.2699 1.2699 1.0182 1.0182 0.6854 0.6854 0.6313 0.6313 0.5947 0.5947 0.4855 0.4855 0.3754 0.3754 0.3546 0.3546 0.1274 0.3029 0.3029 0.2720 0.2469 0.2260 0.2412 0.2358 0.1822 0.1919 0.1848 0.1895 0.1699 0.1674 0.0979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.07315504 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400323.26038179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27140394 PAW double counting = 61705.84298233 -60083.98587781 entropy T*S EENTRO = 0.00189804 eigenvalues EBANDS = -2326.69570010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.94525635 eV energy without entropy = -416.94715439 energy(sigma->0) = -416.94588903 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10774 total energy-change (2. order) :-0.2035663E+00 (-0.4164190E-03) number of electron 674.0000009 magnetization 1.1174467 augmentation part 200.1176521 magnetization 1.0602655 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.530650 electrons x Angstroem Tr[quadrupol] -14413.861601 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008238 eV added-field ion interaction -31.476940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77683E-01 rms(broyden)= 0.77681E-01 rms(prec ) = 0.84785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3060 21.8139 2.8830 2.8830 2.7569 2.7569 2.0522 1.3580 1.3580 1.2117 1.2117 1.0294 1.0294 0.6856 0.6856 0.7084 0.7084 0.5915 0.5915 0.5112 0.5112 0.3754 0.3754 0.3515 0.3515 0.3219 0.3219 0.1274 0.2935 0.2652 0.2457 0.2410 0.2261 0.2342 0.0979 0.1919 0.1822 0.1847 0.1699 0.1674 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.16704793 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400306.74819056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99837165 PAW double counting = 61705.45259022 -60083.58944133 entropy T*S EENTRO = 0.00153111 eigenvalues EBANDS = -2340.23799567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14882266 eV energy without entropy = -417.15035377 energy(sigma->0) = -417.14933303 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11068 total energy-change (2. order) :-0.1443491E+00 (-0.4986989E-03) number of electron 674.0000009 magnetization 0.9980630 augmentation part 200.1349300 magnetization 0.9344030 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.481897 electrons x Angstroem Tr[quadrupol] -14413.002407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006794 eV added-field ion interaction -28.585030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63514E-01 rms(broyden)= 0.63512E-01 rms(prec ) = 0.70028E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3180 21.9413 3.0783 3.0783 2.8846 2.8846 1.9866 1.4636 1.4636 1.2343 1.2343 1.0839 1.0839 0.6855 0.6855 0.7800 0.7800 0.5998 0.5998 0.5760 0.5760 0.4650 0.3754 0.3754 0.3649 0.3649 0.1274 0.3084 0.3084 0.2885 0.2470 0.2470 0.2260 0.2399 0.2349 0.0979 0.1919 0.1822 0.1847 0.1673 0.1699 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.06040155 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400286.01630661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76899209 PAW double counting = 61706.87552795 -60085.02398138 entropy T*S EENTRO = 0.00149636 eigenvalues EBANDS = -2363.76656567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29317173 eV energy without entropy = -417.29466809 energy(sigma->0) = -417.29367052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11106 total energy-change (2. order) :-0.6745042E-01 (-0.4114237E-03) number of electron 674.0000009 magnetization 0.8753085 augmentation part 200.1535657 magnetization 0.7990502 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.426432 electrons x Angstroem Tr[quadrupol] -14412.238218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005320 eV added-field ion interaction -21.478055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61192E-01 rms(broyden)= 0.61190E-01 rms(prec ) = 0.69594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3194 21.9395 3.3291 3.3291 2.8896 2.8896 1.7954 1.7954 1.7477 1.1335 1.1335 1.1225 1.1225 0.8398 0.8398 0.6855 0.6855 0.6056 0.6056 0.6064 0.6064 0.4881 0.3754 0.3754 0.3675 0.3675 0.3522 0.1274 0.3071 0.3071 0.2898 0.2464 0.2464 0.2260 0.2388 0.2346 0.0979 0.1919 0.1822 0.1847 0.1673 0.1699 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.16885038 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400264.46301484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.61881190 PAW double counting = 61712.33178138 -60090.54384911 entropy T*S EENTRO = 0.00126507 eigenvalues EBANDS = -2392.28173090 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36062215 eV energy without entropy = -417.36188721 energy(sigma->0) = -417.36104384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11225 total energy-change (2. order) :-0.2824552E-02 (-0.3512599E-03) number of electron 674.0000009 magnetization 0.7473596 augmentation part 200.1675883 magnetization 0.6692913 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.372198 electrons x Angstroem Tr[quadrupol] -14411.357538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004053 eV added-field ion interaction -16.525457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58308E-01 rms(broyden)= 0.58307E-01 rms(prec ) = 0.67768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3394 22.0169 4.3706 2.8980 2.8980 2.8882 2.2194 2.2194 1.5484 1.2231 1.2231 1.0273 1.0273 0.9659 0.9659 0.6855 0.6855 0.7017 0.5968 0.5968 0.6003 0.6003 0.4585 0.3754 0.3754 0.3693 0.3693 0.1274 0.3289 0.3016 0.3016 0.2741 0.2455 0.2455 0.2260 0.2394 0.2345 0.0979 0.1919 0.1822 0.1847 0.1673 0.1699 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.12271528 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400242.88351375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.54394481 PAW double counting = 61720.07438177 -60098.36743220 entropy T*S EENTRO = 0.00132159 eigenvalues EBANDS = -2418.66212820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36344670 eV energy without entropy = -417.36476829 energy(sigma->0) = -417.36388723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12167 total energy-change (2. order) :-0.4707892E-01 (-0.7335730E-03) number of electron 674.0000009 magnetization 0.4616472 augmentation part 200.1829331 magnetization 0.3880622 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.310784 electrons x Angstroem Tr[quadrupol] -14410.444726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002826 eV added-field ion interaction -9.162364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53276E-01 rms(broyden)= 0.53274E-01 rms(prec ) = 0.60706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3615 22.1676 5.9317 2.9001 2.9001 2.4654 2.4654 2.2430 1.6154 1.2659 1.2659 1.0408 1.0408 0.9706 0.9205 0.9205 0.6855 0.6855 0.5963 0.5963 0.6033 0.6033 0.4857 0.3754 0.3754 0.3968 0.3661 0.3661 0.1274 0.3094 0.3094 0.2889 0.2674 0.2260 0.2450 0.2450 0.2344 0.2385 0.0979 0.1919 0.1822 0.1847 0.1673 0.1699 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.48703549 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400217.78659769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42872873 PAW double counting = 61730.06899137 -60108.45868353 entropy T*S EENTRO = 0.00102548 eigenvalues EBANDS = -2450.95828945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41052562 eV energy without entropy = -417.41155110 energy(sigma->0) = -417.41086745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11804 total energy-change (2. order) :-0.9333242E-01 (-0.5682403E-03) number of electron 674.0000009 magnetization 0.0808816 augmentation part 200.1900040 magnetization 0.0476992 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.290260 electrons x Angstroem Tr[quadrupol] -14409.024816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002465 eV added-field ion interaction -20.681656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47598E-01 rms(broyden)= 0.47597E-01 rms(prec ) = 0.55288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3590 22.4343 4.6822 2.8131 2.8131 2.4839 2.4839 1.6033 1.6033 0.9624 0.9624 1.0186 1.0186 0.5733 0.5733 0.7054 0.6559 0.6559 0.5362 0.4529 0.4529 0.4442 0.1102 0.1102 0.3527 0.3527 0.3208 0.3208 0.2947 0.2947 0.1672 0.1730 0.1696 0.1836 0.1851 0.1920 0.2276 0.2559 0.2350 0.2451 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.96810416 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400201.66356026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30248642 PAW double counting = 61735.88802854 -60114.32604631 entropy T*S EENTRO = 0.00092201 eigenvalues EBANDS = -2455.48105660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50385804 eV energy without entropy = -417.50478005 energy(sigma->0) = -417.50416538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12013 total energy-change (2. order) :-0.4854687E-01 (-0.5706286E-03) number of electron 674.0000009 magnetization 0.3421781 augmentation part 200.1771013 magnetization 0.3985107 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.318849 electrons x Angstroem Tr[quadrupol] -14409.885358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002974 eV added-field ion interaction -16.059427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45626E-01 rms(broyden)= 0.45624E-01 rms(prec ) = 0.56134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 22.0784 5.2436 2.7792 2.7792 2.6739 2.2413 1.7679 1.7679 0.9594 0.9594 1.0441 1.0441 0.8128 0.5744 0.5744 0.6353 0.6353 0.5275 0.5275 0.4622 0.4622 0.4194 0.1110 0.1110 0.3498 0.3498 0.3153 0.3153 0.2935 0.2935 0.1672 0.1731 0.1696 0.1838 0.1849 0.1920 0.2275 0.2523 0.2352 0.2411 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.58982452 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400215.23917387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.32484693 PAW double counting = 61725.47127938 -60103.81826738 entropy T*S EENTRO = 0.00156345 eigenvalues EBANDS = -2446.68974193 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55240491 eV energy without entropy = -417.55396836 energy(sigma->0) = -417.55292606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11607 total energy-change (2. order) :-0.6327986E-01 (-0.4470083E-03) number of electron 674.0000009 magnetization 0.4004114 augmentation part 200.1720948 magnetization 0.3866307 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.297271 electrons x Angstroem Tr[quadrupol] -14409.572540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002585 eV added-field ion interaction -11.424841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38247E-01 rms(broyden)= 0.38246E-01 rms(prec ) = 0.46524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 21.9206 6.2699 2.7994 2.7994 2.8774 1.9787 1.9787 1.8959 1.1019 1.1019 0.9628 0.9628 0.9852 0.5793 0.5793 0.6375 0.6375 0.6125 0.6125 0.4563 0.4563 0.4385 0.1114 0.1114 0.3608 0.3608 0.3296 0.3138 0.3138 0.2901 0.2901 0.1672 0.1732 0.1696 0.1839 0.1850 0.1920 0.2275 0.2518 0.2352 0.2445 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.22479894 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400206.81995034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.27896890 PAW double counting = 61726.58755043 -60104.88051016 entropy T*S EENTRO = 0.00152795 eigenvalues EBANDS = -2459.81533447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61568477 eV energy without entropy = -417.61721271 energy(sigma->0) = -417.61619408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11767 total energy-change (2. order) :-0.3919745E-01 (-0.3881974E-03) number of electron 674.0000009 magnetization 0.1902073 augmentation part 200.1695776 magnetization 0.1408641 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.286862 electrons x Angstroem Tr[quadrupol] -14409.176009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002407 eV added-field ion interaction -9.313013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28957E-01 rms(broyden)= 0.28956E-01 rms(prec ) = 0.31800E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 22.0463 8.0400 2.7572 2.7572 2.8796 2.0198 2.0198 1.9196 1.2333 1.2333 0.9688 0.9688 0.7885 0.7885 0.5747 0.5747 0.6660 0.5790 0.5790 0.5733 0.4543 0.4543 0.4507 0.1119 0.1119 0.3547 0.3547 0.3176 0.3176 0.2973 0.2973 0.2837 0.1672 0.1732 0.1696 0.1839 0.1851 0.1919 0.2276 0.2352 0.2493 0.2407 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.33680549 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400198.49372767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25156291 PAW double counting = 61727.91851476 -60106.18029605 entropy T*S EENTRO = 0.00128513 eigenvalues EBANDS = -2470.29629077 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65488221 eV energy without entropy = -417.65616734 energy(sigma->0) = -417.65531059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11021 total energy-change (2. order) :-0.4083266E-01 (-0.1381483E-03) number of electron 674.0000009 magnetization 0.0325892 augmentation part 200.1728790 magnetization 0.0070665 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.277417 electrons x Angstroem Tr[quadrupol] -14408.263380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002251 eV added-field ion interaction -19.766550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23632E-01 rms(broyden)= 0.23632E-01 rms(prec ) = 0.28521E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4161 22.1565 9.4097 2.7356 2.7356 2.8608 2.0745 2.0745 1.9667 1.2994 1.2994 0.9618 0.9618 0.8517 0.8517 0.5774 0.5774 0.6558 0.5605 0.5605 0.5792 0.5792 0.4426 0.4426 0.1123 0.1123 0.3684 0.3684 0.3411 0.3411 0.1672 0.1734 0.1696 0.1839 0.1851 0.1920 0.3137 0.3009 0.2912 0.2759 0.2276 0.2352 0.2491 0.2402 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.88342382 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400191.98826573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20296946 PAW double counting = 61729.43179951 -60107.70536913 entropy T*S EENTRO = 0.00121992 eigenvalues EBANDS = -2466.32875672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.69571487 eV energy without entropy = -417.69693480 energy(sigma->0) = -417.69612151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10908 total energy-change (2. order) :-0.4881505E-01 (-0.7108659E-04) number of electron 674.0000009 magnetization -0.0435485 augmentation part 200.1757681 magnetization -0.0455121 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.276656 electrons x Angstroem Tr[quadrupol] -14407.847766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002239 eV added-field ion interaction -23.839578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23847E-01 rms(broyden)= 0.23847E-01 rms(prec ) = 0.30871E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3736 20.2651 7.8654 2.5513 2.5513 2.3826 2.3826 1.8184 1.2925 1.0511 1.0511 0.9334 0.9334 0.7671 0.6718 0.6718 0.5966 0.5966 0.5951 0.5547 0.4571 0.4571 0.0889 0.1077 0.3628 0.3628 0.3268 0.3268 0.2916 0.2886 0.1672 0.1695 0.1745 0.2130 0.1858 0.1921 0.2682 0.2508 0.2347 0.2443 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.81040794 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400187.92461440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.14843176 PAW double counting = 61731.29076349 -60109.58191119 entropy T*S EENTRO = 0.00119008 eigenvalues EBANDS = -2466.29606159 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74452993 eV energy without entropy = -417.74572000 energy(sigma->0) = -417.74492662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10730 total energy-change (2. order) :-0.3618867E-01 (-0.3582170E-04) number of electron 674.0000009 magnetization 0.0181802 augmentation part 200.1775392 magnetization 0.0320552 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.282522 electrons x Angstroem Tr[quadrupol] -14407.653269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002335 eV added-field ion interaction -26.873863 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25649E-01 rms(broyden)= 0.25649E-01 rms(prec ) = 0.35241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3578 19.8056 8.1923 2.5986 2.5986 2.4350 2.4350 1.8654 1.2356 1.0484 1.0484 0.9063 0.9063 0.8674 0.7343 0.7343 0.6418 0.6418 0.6065 0.5334 0.5334 0.0728 0.4442 0.1064 0.4130 0.3538 0.3538 0.3270 0.3116 0.2899 0.2899 0.1671 0.1694 0.1740 0.1854 0.2141 0.1923 0.2670 0.2494 0.2348 0.2442 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.77602689 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400186.62613052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11609685 PAW double counting = 61731.25252704 -60109.54214454 entropy T*S EENTRO = 0.00122753 eigenvalues EBANDS = -2464.56558584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78071859 eV energy without entropy = -417.78194612 energy(sigma->0) = -417.78112777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10335 total energy-change (2. order) :-0.1564082E-01 (-0.1512240E-04) number of electron 674.0000009 magnetization 0.0368215 augmentation part 200.1767450 magnetization 0.0376476 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.279314 electrons x Angstroem Tr[quadrupol] -14407.573752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002282 eV added-field ion interaction -27.402046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19456E-01 rms(broyden)= 0.19456E-01 rms(prec ) = 0.25819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3620 19.8075 8.8712 2.5825 2.5825 2.5188 2.5188 1.9854 1.1475 1.1475 0.9105 0.9105 1.0023 1.0023 0.7208 0.7208 0.6990 0.6075 0.6075 0.5753 0.5753 0.4530 0.4530 0.0873 0.0945 0.3927 0.3539 0.3539 0.3251 0.1670 0.1694 0.1730 0.1853 0.1913 0.2136 0.2884 0.2884 0.2916 0.2622 0.2349 0.2494 0.2447 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.24789704 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400185.98462728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10558169 PAW double counting = 61732.71620598 -60111.00892534 entropy T*S EENTRO = 0.00121236 eigenvalues EBANDS = -2464.68096786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79635941 eV energy without entropy = -417.79757178 energy(sigma->0) = -417.79676353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9365 total energy-change (2. order) :-0.1150907E-01 (-0.1056210E-04) number of electron 674.0000009 magnetization -0.0443055 augmentation part 200.1771388 magnetization -0.0485851 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.277080 electrons x Angstroem Tr[quadrupol] -14407.563243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002246 eV added-field ion interaction -27.182909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16208E-01 rms(broyden)= 0.16208E-01 rms(prec ) = 0.19889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 19.5021 8.9804 2.5980 2.5980 2.5568 2.5568 2.0479 1.2144 1.2144 0.9045 0.9045 1.0011 1.0011 0.7459 0.7459 0.6699 0.6699 0.6341 0.5820 0.5820 0.5153 0.0882 0.0882 0.4538 0.4237 0.3592 0.3592 0.1670 0.1696 0.1696 0.1839 0.1907 0.2131 0.3192 0.3192 0.2919 0.2919 0.2716 0.2583 0.2358 0.2470 0.2447 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.46707064 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400185.63025149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09737453 PAW double counting = 61732.82714668 -60111.12023313 entropy T*S EENTRO = 0.00127518 eigenvalues EBANDS = -2465.25751488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80786848 eV energy without entropy = -417.80914366 energy(sigma->0) = -417.80829354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9070 total energy-change (2. order) :-0.9044506E-02 (-0.6380836E-05) number of electron 674.0000009 magnetization -0.0322221 augmentation part 200.1798157 magnetization -0.0218073 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.278883 electrons x Angstroem Tr[quadrupol] -14407.521141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002275 eV added-field ion interaction -28.191833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15047E-01 rms(broyden)= 0.15047E-01 rms(prec ) = 0.18182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 19.8473 9.8672 2.5656 2.5656 2.5862 2.5862 2.1413 1.4152 1.1030 1.0764 1.0764 0.9126 0.9126 0.7960 0.7960 0.7115 0.7115 0.6282 0.6282 0.6207 0.5203 0.5203 0.0870 0.0870 0.4534 0.4052 0.3607 0.3607 0.3264 0.3136 0.2911 0.2911 0.1670 0.1695 0.1698 0.1840 0.1908 0.2130 0.2682 0.2550 0.2356 0.2470 0.2447 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.45811727 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400185.31003735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08725668 PAW double counting = 61731.68150030 -60109.97866511 entropy T*S EENTRO = 0.00128741 eigenvalues EBANDS = -2464.56363619 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81691299 eV energy without entropy = -417.81820039 energy(sigma->0) = -417.81734212 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8764 total energy-change (2. order) :-0.5620629E-02 (-0.7475922E-05) number of electron 674.0000009 magnetization 0.0180799 augmentation part 200.1817430 magnetization 0.0248533 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.277766 electrons x Angstroem Tr[quadrupol] -14407.489336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002257 eV added-field ion interaction -28.078987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14028E-01 rms(broyden)= 0.14028E-01 rms(prec ) = 0.17065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3195 16.0277 10.2598 2.6969 2.0423 2.0423 2.2324 2.2324 1.3316 1.3316 0.7954 0.7954 0.8427 0.8427 0.7879 0.7879 0.6520 0.6520 0.5312 0.4844 0.4844 0.0792 0.0792 0.3943 0.3943 0.3488 0.3488 0.1714 0.1693 0.1670 0.1924 0.1842 0.3148 0.3019 0.2939 0.2688 0.2356 0.2405 0.2499 0.2480 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.57098108 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400184.41501241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08241351 PAW double counting = 61731.43641469 -60109.73644789 entropy T*S EENTRO = 0.00130469 eigenvalues EBANDS = -2465.56945126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82253361 eV energy without entropy = -417.82383830 energy(sigma->0) = -417.82296851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7906 total energy-change (2. order) :-0.1655945E-02 (-0.4736253E-05) number of electron 674.0000009 magnetization 0.0095753 augmentation part 200.1817048 magnetization 0.0054735 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.275648 electrons x Angstroem Tr[quadrupol] -14407.469168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002223 eV added-field ion interaction -27.864851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13242E-01 rms(broyden)= 0.13242E-01 rms(prec ) = 0.16063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3271 16.1761 10.6955 2.7805 2.1449 2.1449 2.2399 2.2399 1.4486 1.4486 0.8000 0.8000 0.8565 0.8565 0.7920 0.7920 0.6546 0.6546 0.5461 0.5008 0.5008 0.4508 0.0756 0.0894 0.3862 0.3782 0.3563 0.1670 0.1693 0.1717 0.1927 0.1842 0.3272 0.3068 0.3068 0.2850 0.2689 0.2357 0.2405 0.2503 0.2476 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.78515131 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400183.89189824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08379215 PAW double counting = 61731.58391927 -60109.88110917 entropy T*S EENTRO = 0.00130180 eigenvalues EBANDS = -2466.31261067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82418956 eV energy without entropy = -417.82549136 energy(sigma->0) = -417.82462349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7285 total energy-change (2. order) :-0.1147530E-02 (-0.2424931E-05) number of electron 674.0000009 magnetization 0.0016711 augmentation part 200.1822583 magnetization -0.0012194 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.274103 electrons x Angstroem Tr[quadrupol] -14407.449566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002198 eV added-field ion interaction -27.708690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12516E-01 rms(broyden)= 0.12516E-01 rms(prec ) = 0.15189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3376 16.7047 10.8212 2.9079 2.2166 2.2166 2.2418 2.2418 1.6281 1.6281 0.8211 0.8211 0.8355 0.8355 0.7978 0.7978 0.6729 0.6729 0.5589 0.5589 0.5211 0.4813 0.0794 0.0794 0.3891 0.3791 0.3610 0.1671 0.1693 0.1722 0.1900 0.1846 0.3281 0.3281 0.3041 0.3019 0.2783 0.2687 0.2356 0.2407 0.2491 0.2475 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.94133716 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400183.29359216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08432796 PAW double counting = 61731.72861019 -60110.02604037 entropy T*S EENTRO = 0.00129803 eigenvalues EBANDS = -2467.06854189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82533709 eV energy without entropy = -417.82663512 energy(sigma->0) = -417.82576977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7036 total energy-change (2. order) :-0.5540164E-03 (-0.2030912E-05) number of electron 674.0000009 magnetization -0.0153012 augmentation part 200.1831080 magnetization -0.0166959 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.272170 electrons x Angstroem Tr[quadrupol] -14407.430218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002167 eV added-field ion interaction -27.513244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11883E-01 rms(broyden)= 0.11883E-01 rms(prec ) = 0.14478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3339 16.7609 11.1921 3.0463 2.1058 2.1058 2.2399 2.0521 1.7661 1.7661 0.8418 0.8418 0.8755 0.8755 0.7541 0.7541 0.8099 0.8099 0.6006 0.6006 0.5484 0.0836 0.0836 0.4492 0.4492 0.3938 0.3753 0.3369 0.3369 0.1670 0.1694 0.1723 0.1846 0.1897 0.3087 0.3087 0.2824 0.2712 0.2274 0.2353 0.2413 0.2494 0.2494 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.13681399 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400182.60311667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08494335 PAW double counting = 61731.69699681 -60109.99421234 entropy T*S EENTRO = 0.00130102 eigenvalues EBANDS = -2467.95588126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82589111 eV energy without entropy = -417.82719212 energy(sigma->0) = -417.82632478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7063 total energy-change (2. order) :-0.4227469E-03 (-0.2087504E-05) number of electron 674.0000009 magnetization -0.0017775 augmentation part 200.1839056 magnetization 0.0001765 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.270034 electrons x Angstroem Tr[quadrupol] -14407.451348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002133 eV added-field ion interaction -26.491687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11223E-01 rms(broyden)= 0.11223E-01 rms(prec ) = 0.13738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3358 16.4913 11.2741 3.2024 2.1793 2.1793 2.3490 2.0609 2.0609 1.9506 1.0238 1.0238 0.8062 0.8062 0.7556 0.7556 0.7707 0.7707 0.6792 0.6792 0.5537 0.4916 0.4916 0.0821 0.0821 0.3847 0.3847 0.3706 0.3458 0.1671 0.1694 0.1718 0.1847 0.1917 0.1917 0.3204 0.3102 0.2922 0.2772 0.2697 0.2356 0.2407 0.2495 0.2489 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.15840497 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400181.86761990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08571031 PAW double counting = 61731.85396447 -60110.15256093 entropy T*S EENTRO = 0.00130188 eigenvalues EBANDS = -2469.71277864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82631385 eV energy without entropy = -417.82761573 energy(sigma->0) = -417.82674781 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7219 total energy-change (2. order) :-0.7247807E-04 (-0.2814208E-05) number of electron 674.0000009 magnetization -0.0025281 augmentation part 200.1844613 magnetization -0.0031609 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.266753 electrons x Angstroem Tr[quadrupol] -14407.750524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002082 eV added-field ion interaction -19.802636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10443E-01 rms(broyden)= 0.10443E-01 rms(prec ) = 0.12786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1622 9.2507 9.2507 3.0159 3.0159 2.3352 2.0815 1.8208 1.4300 1.1748 1.1748 0.9244 0.8226 0.8226 0.6774 0.6774 0.6008 0.6008 0.6056 0.5370 0.5370 0.0569 0.4949 0.0953 0.4421 0.3730 0.3444 0.1670 0.1693 0.1768 0.1832 0.1852 0.3261 0.3059 0.2959 0.2692 0.2738 0.2364 0.2410 0.2500 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.84750802 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400180.88629511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08743004 PAW double counting = 61732.06495559 -60110.36254192 entropy T*S EENTRO = 0.00130179 eigenvalues EBANDS = -2477.38600873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82638633 eV energy without entropy = -417.82768812 energy(sigma->0) = -417.82682026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7036 total energy-change (2. order) : 0.4456530E-04 (-0.2283677E-05) number of electron 674.0000009 magnetization 0.0073338 augmentation part 200.1851962 magnetization 0.0070793 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.264333 electrons x Angstroem Tr[quadrupol] -14407.883442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002044 eV added-field ion interaction -16.468317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97490E-02 rms(broyden)= 0.97489E-02 rms(prec ) = 0.12015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1613 9.0080 8.1044 4.0242 4.0242 2.2827 2.0865 1.7908 1.1838 1.1838 1.3860 1.1838 0.8230 0.8230 0.6801 0.6801 0.5601 0.5601 0.6099 0.6099 0.0571 0.5452 0.5012 0.0973 0.4423 0.3728 0.1669 0.1693 0.1755 0.1819 0.1857 0.3416 0.3416 0.3210 0.3013 0.2935 0.2718 0.2680 0.2367 0.2405 0.2502 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.18186426 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400179.96505619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.08875906 PAW double counting = 61732.36186731 -60110.66055860 entropy T*S EENTRO = 0.00129646 eigenvalues EBANDS = -2481.64177805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82634177 eV energy without entropy = -417.82763822 energy(sigma->0) = -417.82677392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7281 total energy-change (2. order) : 0.2652324E-03 (-0.3350135E-05) number of electron 674.0000009 magnetization -0.0027849 augmentation part 200.1860772 magnetization -0.0048231 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.260416 electrons x Angstroem Tr[quadrupol] -14407.850078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001984 eV added-field ion interaction -16.224253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88379E-02 rms(broyden)= 0.88378E-02 rms(prec ) = 0.10734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1605 8.7043 8.7043 4.4265 3.7670 2.2888 2.1499 1.8151 1.1071 1.1071 1.3439 1.3439 0.8284 0.8284 0.7392 0.7392 0.6452 0.6452 0.6318 0.6318 0.5384 0.0645 0.4839 0.4399 0.1007 0.3870 0.3812 0.3495 0.3249 0.1670 0.1698 0.1737 0.1817 0.1844 0.3014 0.2943 0.2268 0.2425 0.2446 0.2446 0.2541 0.2717 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.42598870 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400178.95915934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09072386 PAW double counting = 61732.56163122 -60110.86114491 entropy T*S EENTRO = 0.00131060 eigenvalues EBANDS = -2482.89269066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82607653 eV energy without entropy = -417.82738713 energy(sigma->0) = -417.82651340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7281 total energy-change (2. order) : 0.2862808E-03 (-0.3217966E-05) number of electron 674.0000009 magnetization -0.0005291 augmentation part 200.1873613 magnetization -0.0006816 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.255013 electrons x Angstroem Tr[quadrupol] -14407.652258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001903 eV added-field ion interaction -18.931105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78446E-02 rms(broyden)= 0.78444E-02 rms(prec ) = 0.94021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3056 11.7305 11.7305 4.9874 3.3021 2.1620 2.1620 1.9941 1.2756 1.2756 1.3514 1.3514 0.9968 0.9968 0.7485 0.7485 0.6464 0.6464 0.6567 0.6567 0.5368 0.5368 0.5085 0.0785 0.0785 0.4079 0.3884 0.3448 0.3448 0.1670 0.1692 0.1747 0.1801 0.1842 0.1870 0.3201 0.3012 0.2945 0.2716 0.2674 0.2387 0.2410 0.2495 0.2495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.71921764 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400177.67533268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09171924 PAW double counting = 61732.61080472 -60110.91119533 entropy T*S EENTRO = 0.00131536 eigenvalues EBANDS = -2481.46958319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82579025 eV energy without entropy = -417.82710561 energy(sigma->0) = -417.82622871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8385 total energy-change (2. order) : 0.6193673E-03 (-0.9268307E-05) number of electron 674.0000009 magnetization 0.0056644 augmentation part 200.1890760 magnetization 0.0050449 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.246372 electrons x Angstroem Tr[quadrupol] -14407.534139 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001776 eV added-field ion interaction -19.024719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62236E-02 rms(broyden)= 0.62231E-02 rms(prec ) = 0.75134E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3637 13.2640 13.2640 4.7712 3.3309 2.1932 2.1932 1.9839 1.4175 1.4175 1.4237 1.1327 1.1327 1.1190 0.7395 0.7395 0.6591 0.6591 0.6634 0.6634 0.6375 0.5144 0.5144 0.0583 0.4387 0.4387 0.0994 0.3737 0.3389 0.3389 0.1669 0.1692 0.1762 0.1762 0.1841 0.1864 0.3074 0.3074 0.2905 0.2719 0.2674 0.2381 0.2409 0.2496 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.62573084 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400175.27224099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09447283 PAW double counting = 61733.04274757 -60111.34432176 entropy T*S EENTRO = 0.00131469 eigenvalues EBANDS = -2483.78013806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82517089 eV energy without entropy = -417.82648558 energy(sigma->0) = -417.82560912 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7595 total energy-change (2. order) : 0.2992181E-03 (-0.5315096E-05) number of electron 674.0000009 magnetization -0.0144546 augmentation part 200.1903214 magnetization -0.0161963 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.239259 electrons x Angstroem Tr[quadrupol] -14407.468173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001675 eV added-field ion interaction -18.475481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50725E-02 rms(broyden)= 0.50721E-02 rms(prec ) = 0.62180E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4248 15.1003 10.1370 6.5814 3.0239 2.3403 2.3403 1.8657 1.6782 1.0786 1.0786 1.0386 0.8506 0.7499 0.7499 0.6813 0.6813 0.5092 0.5092 0.0511 0.5290 0.1014 0.4471 0.4471 0.3791 0.1669 0.1686 0.1768 0.1822 0.2069 0.3454 0.3369 0.3090 0.3090 0.3016 0.2731 0.2703 0.2635 0.2392 0.2460 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.17507009 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400173.32338707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09626780 PAW double counting = 61733.42760549 -60111.73016392 entropy T*S EENTRO = 0.00130876 eigenvalues EBANDS = -2486.27883680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82487167 eV energy without entropy = -417.82618043 energy(sigma->0) = -417.82530792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8873 total energy-change (2. order) : 0.1726272E-03 (-0.1164018E-04) number of electron 674.0000009 magnetization -0.0084415 augmentation part 200.1927511 magnetization -0.0058365 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.228358 electrons x Angstroem Tr[quadrupol] -14407.303030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001526 eV added-field ion interaction -18.996342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32492E-02 rms(broyden)= 0.32480E-02 rms(prec ) = 0.39342E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4481 16.6442 10.1504 6.6209 3.1582 2.3351 2.3351 1.9226 1.6462 1.1372 1.0435 1.0435 0.9514 0.7495 0.7495 0.6811 0.6811 0.5603 0.5603 0.5867 0.0525 0.4507 0.4507 0.1003 0.3786 0.3786 0.1669 0.1686 0.1771 0.1811 0.2008 0.3367 0.3198 0.3198 0.3088 0.2947 0.2694 0.2694 0.2395 0.2506 0.2506 0.2513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.65435786 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400170.31777643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09764528 PAW double counting = 61733.83058265 -60112.13574882 entropy T*S EENTRO = 0.00131274 eigenvalues EBANDS = -2488.76233631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82469904 eV energy without entropy = -417.82601178 energy(sigma->0) = -417.82513662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6888 total energy-change (2. order) : 0.3865254E-04 (-0.1861871E-05) number of electron 674.0000009 magnetization -0.0026397 augmentation part 200.1933607 magnetization -0.0010299 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.223687 electrons x Angstroem Tr[quadrupol] -14407.233423 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001464 eV added-field ion interaction -19.275209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26439E-02 rms(broyden)= 0.26435E-02 rms(prec ) = 0.31522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4583 17.3079 10.3523 6.4946 3.3835 2.3180 2.3180 2.1002 1.5410 1.5410 1.0266 1.0266 1.0292 0.7842 0.7842 0.6870 0.6870 0.6541 0.5607 0.5607 0.0630 0.0793 0.4817 0.4266 0.3914 0.3914 0.1667 0.1685 0.1763 0.1793 0.1947 0.3429 0.2223 0.3264 0.3197 0.3088 0.2956 0.2712 0.2712 0.2701 0.2421 0.2519 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.37555240 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400169.19603243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09835739 PAW double counting = 61734.02264699 -60112.32784774 entropy T*S EENTRO = 0.00132510 eigenvalues EBANDS = -2489.60592609 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82466039 eV energy without entropy = -417.82598549 energy(sigma->0) = -417.82510209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6513 total energy-change (2. order) :-0.3550107E-05 (-0.1644997E-05) number of electron 674.0000009 magnetization -0.0026397 augmentation part 200.1933607 magnetization -0.0010299 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.218998 electrons x Angstroem Tr[quadrupol] -14407.192736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001403 eV added-field ion interaction -18.871131 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.77969092 Ewald energy TEWEN = 350228.85663068 -Hartree energ DENC = -400167.98697477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09870364 PAW double counting = 61734.27219970 -60112.57744503 entropy T*S EENTRO = 0.00131672 eigenvalues EBANDS = -2491.21941911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82466394 eV energy without entropy = -417.82598066 energy(sigma->0) = -417.82510285 -------------------------------------------------------------------------------------------------------- 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 -73.7778 2 -73.7712 3 -73.7821 4 -73.7626 5 -73.7860 6 -73.7556 7 -73.7740 8 -73.7836 9 -73.7513 10 -73.7710 11 -73.7659 12 -73.7681 13 -73.7573 14 -73.7565 15 -73.7751 16 -73.7692 17 -74.2866 18 -74.2893 19 -74.2963 20 -74.2831 21 -74.2802 22 -74.2881 23 -74.2872 24 -74.2744 25 -74.2937 26 -74.2989 27 -74.2806 28 -74.2684 29 -74.2978 30 -74.2866 31 -74.2627 32 -74.2954 33 -74.3042 34 -74.2661 35 -74.3122 36 -74.2855 37 -74.2691 38 -74.2831 39 -74.2815 40 -74.2764 41 -74.2924 42 -74.2984 43 -74.3038 44 -74.2820 45 -74.2839 46 -74.2880 47 -74.2887 48 -74.2738 49 -73.9463 50 -73.7378 51 -73.9353 52 -73.7532 53 -73.7830 54 -73.7951 55 -73.7807 56 -73.7989 57 -73.7470 58 -73.7697 59 -73.7843 60 -73.7889 61 -73.8063 62 -73.7773 63 -73.8120 64 -73.7983 65 -40.7640 66 -40.6235 67 -39.9550 68 -40.2550 69 -77.3903 70 -76.7935 71 -76.7340 72 -76.7209 73 -94.9560 E-fermi : -0.1262 XC(G=0): -5.1505 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reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.62326 E6 (eV) : -19.8876 E8 (eV) : -17.7357 % 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 385955.66186385174.97898************ -296.60544 106.50049 157.50583 Hartree396165.74561395534.91435************ -157.05491 95.58756 166.04356 E(xc) -2990.03836 -2990.51187 -3009.99562 -0.53593 0.03501 -0.14631 Local ************************800248.11142 430.10417 -197.76433 -324.87487 n-local 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0.674E+02 -.804E+02 0.287E+03 -.529E+01 0.600E+01 0.113E+01 0.501E-03 -.146E-02 -.123E-01 -.492E+02 -.774E+02 -.282E+03 0.531E+02 0.841E+02 0.281E+03 -.386E+01 -.670E+01 0.166E+01 0.322E-03 0.135E-02 -.119E-01 -.472E+02 0.114E+02 -.308E+03 0.551E+02 -.124E+02 0.308E+03 -.785E+01 0.103E+01 -.398E+00 -.319E-02 -.965E-04 -.987E-02 0.306E+02 -.894E+02 -.311E+03 -.321E+02 0.973E+02 0.310E+03 0.149E+01 -.796E+01 0.151E+00 -.170E-02 -.519E-04 -.769E-02 0.916E+00 0.352E+02 -.177E+04 -.397E+02 -.383E+02 0.178E+04 0.389E+02 0.298E+01 -.132E+02 -.456E-02 -.379E-03 -.838E-01 0.148E+03 0.389E+02 -.187E+04 -.178E+03 -.713E+02 0.188E+04 0.300E+02 0.323E+02 -.613E+01 -.129E-01 -.925E-03 -.481E-01 -.306E+03 0.361E+02 -.144E+04 0.356E+03 -.373E+02 0.144E+04 -.492E+02 0.130E+01 0.914E+01 0.597E-01 0.507E-03 -.400E-01 0.153E+03 -.244E+03 -.146E+04 -.180E+03 0.286E+03 0.146E+04 0.270E+02 -.421E+02 0.138E+01 -.328E-01 0.522E-01 -.291E-01 0.866E+02 0.207E+03 -.152E+04 -.901E+02 -.214E+03 0.152E+04 0.334E+01 0.642E+01 -.230E+01 -.612E-02 -.844E-02 -.238E-01 ----------------------------------------------------------------------------------------------- -.348E+02 0.606E+01 0.831E+01 -.526E-12 0.114E-12 -.157E-10 0.348E+02 -.610E+01 -.889E+01 -.575E-03 0.426E-01 0.583E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04069 6.38308 29.05023 0.003222 -0.001812 0.008116 9.65636 8.78102 29.04629 0.000456 -0.000821 0.013691 8.27214 6.38378 29.04866 -0.003022 -0.003163 -0.005765 6.88439 8.78446 29.04129 -0.000723 -0.003002 0.005656 12.42848 3.98108 0.00898 0.002093 -0.002372 0.008253 11.04264 1.58309 29.04963 0.000776 -0.002604 0.009433 9.65758 3.98049 29.04574 -0.000056 -0.002402 0.007410 2.72833 1.58352 0.01180 -0.000111 -0.001553 0.006197 15.19748 8.78460 29.04115 0.003594 -0.000627 0.008766 13.81139 6.38188 0.00019 0.000800 0.001111 0.004321 12.42728 8.78183 29.04511 0.001145 -0.002595 0.009555 5.49721 6.38332 29.04681 0.003560 -0.002127 -0.001796 8.27141 1.57905 29.04794 0.001733 -0.000527 0.006841 6.88404 3.97962 29.04626 0.001904 0.000534 0.004746 5.49715 1.57956 0.00663 0.003310 -0.002524 0.007019 4.11032 3.97984 0.00916 0.003251 -0.001264 0.006415 12.42846 7.17831 2.29426 0.000779 0.004070 0.013242 11.04599 4.78006 2.29613 0.000035 0.005193 0.003310 9.65888 7.17951 2.29790 0.001376 0.007241 -0.007235 13.81932 4.77774 2.31384 0.005035 0.006123 0.005539 11.04225 9.57933 2.29594 -0.000783 0.003179 0.011969 4.11715 2.38487 2.32278 0.002087 0.003858 -0.001017 8.27567 9.58327 2.29240 0.000803 0.003018 0.010990 12.44406 2.38676 2.31416 -0.004436 0.000988 0.004623 8.27270 4.77799 2.28412 0.006809 0.007266 -0.003119 6.88668 7.18292 2.28334 0.005036 0.005691 -0.002323 5.49937 4.77902 2.29425 -0.005194 0.005315 0.005045 15.19946 7.17813 2.28566 0.003744 0.005809 0.009576 9.66162 2.38063 2.29404 0.001898 0.000809 -0.003649 13.81412 9.58323 2.29254 0.004711 0.004467 -0.000787 6.87993 2.38140 2.29476 0.006777 0.001943 0.002783 16.58994 9.58849 2.28526 -0.000734 0.002035 0.005867 5.49133 3.18417 4.57274 0.003273 0.008879 -0.029872 4.11569 5.58114 4.56381 -0.000372 0.004012 -0.027513 2.74603 3.18804 4.61252 0.001135 0.006719 -0.026484 12.42717 5.57684 4.56279 0.001346 0.004836 -0.017631 6.88552 0.78099 4.55754 0.004956 0.008484 -0.024937 11.04630 7.97865 4.55664 0.001345 0.010548 -0.023598 4.11248 0.77497 4.56748 -0.000197 0.008658 -0.019289 13.81882 7.98589 4.54477 0.002768 0.004547 -0.018212 9.66080 5.57240 4.55388 0.003319 0.013959 -0.035090 8.27616 3.17109 4.53784 -0.003931 0.016107 -0.016350 6.89337 5.58815 4.53068 -0.004455 -0.002857 -0.012113 11.05427 3.17335 4.55676 -0.005711 0.010423 -0.023330 8.27101 7.98604 4.54704 0.005088 0.008873 -0.030125 1.34850 0.78651 4.55953 -0.005416 0.001203 -0.022551 5.49952 7.99538 4.52995 -0.000460 -0.001436 -0.017509 9.66269 0.78258 4.55593 -0.000071 0.006045 -0.026873 6.88192 3.97874 6.78170 -0.011468 0.009424 0.001534 5.49620 1.56072 6.85971 -0.000193 0.011413 -0.004079 4.08078 3.99342 6.92341 0.014764 -0.000827 -0.010157 8.27365 1.57012 6.86125 -0.001543 0.023362 -0.013482 5.50956 6.41305 6.80723 0.001077 0.007178 0.014607 15.20205 8.78639 6.85222 -0.004224 0.007485 -0.008951 13.79909 6.40282 6.84194 -0.004537 0.004426 0.001883 12.42805 8.77952 6.85734 0.003025 0.013554 -0.004966 2.72271 1.56454 6.88055 -0.009526 0.001320 -0.012358 12.40804 3.98052 6.87591 -0.005937 0.009160 -0.011297 11.04372 1.57544 6.86415 -0.012193 0.013254 -0.010208 9.66855 3.97582 6.84689 -0.017187 0.017912 -0.005831 9.65860 8.77612 6.86150 -0.002964 0.006789 -0.012502 8.28699 6.39037 6.84432 -0.013503 0.000072 -0.002427 6.89026 8.78307 6.84958 -0.007029 0.001263 -0.009161 11.04105 6.38001 6.86257 -0.007677 0.014320 -0.012669 7.82529 3.53264 9.17151 -0.028123 -0.051999 -0.033927 7.66721 5.07539 9.10335 -0.043717 -0.000294 0.000867 5.32061 4.40130 9.31018 0.010480 -0.020959 0.074688 4.18528 5.47024 9.24197 -0.034886 -0.105925 -0.026245 7.16650 4.24936 9.31297 0.087162 -0.078178 0.173654 4.33793 4.49999 9.26345 -0.009052 -0.126687 -0.093125 8.77733 4.26872 11.75260 0.199431 0.051191 0.099902 6.61838 5.50275 11.97417 0.024932 0.093425 0.097070 7.35712 4.25922 12.02662 -0.179605 -0.050938 0.024988 ----------------------------------------------------------------------------------- total drift: -0.000018 -0.001663 0.006817 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4479224203 eV energy without entropy= -455.4492391415 energy(sigma->0) = -455.44836133 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.213 7.204 7.791 5 0.376 0.214 7.201 7.791 6 0.376 0.213 7.204 7.792 7 0.375 0.213 7.202 7.791 8 0.376 0.214 7.201 7.791 9 0.374 0.213 7.204 7.791 10 0.375 0.214 7.202 7.791 11 0.374 0.213 7.203 7.790 12 0.374 0.213 7.203 7.790 13 0.374 0.213 7.204 7.791 14 0.375 0.213 7.203 7.791 15 0.375 0.214 7.202 7.791 16 0.376 0.214 7.201 7.791 17 0.365 0.272 7.197 7.834 18 0.365 0.273 7.197 7.835 19 0.365 0.273 7.197 7.834 20 0.365 0.272 7.197 7.834 21 0.365 0.272 7.197 7.834 22 0.366 0.273 7.197 7.835 23 0.365 0.272 7.197 7.835 24 0.365 0.272 7.199 7.835 25 0.365 0.273 7.197 7.836 26 0.366 0.274 7.197 7.836 27 0.365 0.273 7.198 7.836 28 0.364 0.272 7.199 7.835 29 0.365 0.273 7.196 7.834 30 0.365 0.272 7.196 7.832 31 0.364 0.272 7.200 7.836 32 0.365 0.272 7.195 7.832 33 0.366 0.275 7.193 7.834 34 0.365 0.272 7.199 7.836 35 0.365 0.274 7.191 7.830 36 0.365 0.272 7.198 7.835 37 0.364 0.271 7.199 7.834 38 0.365 0.271 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.272 7.199 7.836 41 0.365 0.272 7.197 7.835 42 0.366 0.274 7.196 7.837 43 0.367 0.275 7.197 7.839 44 0.366 0.273 7.199 7.837 45 0.365 0.272 7.199 7.837 46 0.365 0.273 7.197 7.835 47 0.366 0.273 7.199 7.838 48 0.365 0.272 7.199 7.836 49 0.368 0.228 7.208 7.803 50 0.374 0.212 7.211 7.796 51 0.353 0.223 7.187 7.762 52 0.375 0.215 7.208 7.798 53 0.377 0.217 7.216 7.811 54 0.376 0.216 7.200 7.793 55 0.378 0.217 7.209 7.803 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.207 7.792 58 0.375 0.214 7.205 7.794 59 0.376 0.215 7.201 7.792 60 0.377 0.218 7.207 7.802 61 0.377 0.217 7.199 7.792 62 0.379 0.218 7.209 7.807 63 0.377 0.217 7.199 7.793 64 0.377 0.216 7.200 7.793 65 1.154 0.630 0.349 2.133 66 1.148 0.627 0.346 2.121 67 1.152 0.664 0.344 2.161 68 1.165 0.623 0.347 2.135 69 0.148 0.640 0.000 0.788 70 0.148 0.637 0.000 0.785 71 0.155 0.624 0.000 0.779 72 0.155 0.623 0.000 0.778 73 0.521 0.698 0.113 1.331 -------------------------------------------------- tot 29.42 21.37 462.32 513.11 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): 6672.176 User time (sec): 5207.919 System time (sec): 1464.257 Elapsed time (sec): 6685.131 Maximum memory used (kb): 202056. Average memory used (kb): N/A Minor page faults: 644048 Major page faults: 8 Voluntary context switches: 3914