vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.18 22:19:05 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.664 0.665 0.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.414 0.915 1.000- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.414 0.665 0.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80 19 2.80 4 0.164 0.915 1.000- 8 2.77 12 2.77 6 2.77 2 2.77 3 2.77 9 2.77 32 2.80 23 2.80 26 2.80 5 0.914 0.415 0.000- 8 2.77 6 2.77 7 2.77 16 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.80 6 0.914 0.165 1.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 29 2.80 32 2.80 24 2.81 7 0.664 0.415 1.000- 6 2.77 14 2.77 5 2.77 13 2.77 1 2.77 3 2.77 18 2.80 25 2.80 29 2.80 8 0.164 0.165 0.000- 5 2.77 16 2.77 4 2.77 6 2.77 15 2.77 2 2.77 23 2.79 24 2.80 22 2.80 9 0.914 0.915 0.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.80 30 2.80 28 2.80 10 0.914 0.665 0.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 28 2.80 17 2.80 20 2.81 11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 10 2.77 14 2.77 16 2.77 28 2.79 26 2.80 27 2.80 13 0.665 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.414 0.415 0.000- 7 2.77 15 2.77 13 2.77 3 2.77 16 2.77 12 2.77 25 2.80 31 2.80 27 2.80 15 0.414 0.165 0.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.80 21 2.80 22 2.80 16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 27 2.80 20 2.80 22 2.80 17 0.748 0.748 0.079- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.80 1 2.80 11 2.80 18 0.748 0.498 0.079- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77 23 2.77 3 2.80 1 2.80 2 2.80 20 0.998 0.498 0.079- 36 2.76 34 2.76 24 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.77 35 2.78 16 2.80 5 2.80 10 2.81 21 0.498 0.998 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.78 15 2.80 2 2.80 11 2.80 22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 39 2.76 27 2.77 31 2.77 23 2.77 35 2.77 21 2.78 16 2.80 8 2.80 15 2.80 23 0.248 0.999 0.079- 46 2.76 39 2.76 21 2.77 45 2.77 24 2.77 32 2.77 19 2.77 26 2.77 22 2.77 8 2.79 2 2.80 4 2.80 24 0.998 0.249 0.079- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.79 8 2.80 5 2.80 6 2.81 25 0.498 0.498 0.079- 43 2.76 42 2.76 41 2.76 26 2.77 19 2.77 31 2.77 18 2.77 29 2.77 27 2.77 14 2.80 3 2.80 7 2.80 26 0.248 0.748 0.079- 47 2.76 45 2.76 43 2.76 25 2.77 19 2.77 28 2.77 32 2.77 23 2.77 27 2.77 12 2.80 3 2.80 4 2.80 27 0.248 0.498 0.079- 43 2.76 34 2.76 20 2.76 22 2.77 31 2.77 28 2.77 33 2.77 25 2.77 26 2.77 16 2.80 14 2.80 12 2.80 28 0.998 0.748 0.079- 40 2.76 47 2.76 27 2.77 20 2.77 34 2.77 17 2.77 26 2.77 30 2.78 32 2.78 12 2.79 10 2.80 9 2.80 29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.748 0.998 0.079- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.497 0.249 0.079- 42 2.76 37 2.76 22 2.77 27 2.77 33 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.80 32 0.998 0.998 0.079- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 30 2.77 26 2.77 28 2.78 24 2.78 9 2.80 6 2.80 4 2.80 33 0.331 0.331 0.157- 35 2.75 22 2.76 49 2.76 34 2.77 27 2.77 31 2.77 39 2.77 43 2.78 37 2.78 42 2.78 50 2.80 51 2.83 34 0.082 0.581 0.157- 35 2.76 20 2.76 27 2.76 33 2.77 28 2.77 43 2.77 40 2.77 47 2.77 36 2.78 53 2.79 55 2.79 51 2.83 35 0.083 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 22 2.77 20 2.78 58 2.78 46 2.79 44 2.79 24 2.79 57 2.79 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.77 41 2.77 44 2.77 38 2.77 35 2.77 34 2.78 40 2.78 55 2.78 64 2.80 58 2.80 37 0.582 0.081 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.80 52 2.81 38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.332 0.081 0.157- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 46 2.77 35 2.77 33 2.77 37 2.78 50 2.79 57 2.79 61 2.80 40 0.832 0.831 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77 36 2.78 55 2.79 56 2.80 54 2.80 41 0.582 0.581 0.157- 25 2.76 18 2.77 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.80 62 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 25 2.76 37 2.77 48 2.77 41 2.77 44 2.77 43 2.78 33 2.78 60 2.81 52 2.82 43 0.332 0.581 0.157- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 49 2.77 34 2.77 47 2.78 33 2.78 42 2.78 53 2.78 62 2.81 44 0.832 0.331 0.156- 24 2.75 29 2.76 46 2.77 18 2.77 48 2.77 36 2.77 42 2.77 41 2.77 35 2.79 58 2.79 60 2.80 59 2.81 45 0.331 0.831 0.157- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 38 2.78 41 2.78 63 2.79 61 2.80 62 2.82 46 0.081 0.081 0.156- 24 2.76 32 2.76 23 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.79 57 2.79 59 2.80 63 2.81 47 0.081 0.832 0.156- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 34 2.77 43 2.78 53 2.78 54 2.80 63 2.80 48 0.831 0.081 0.157- 30 2.77 32 2.77 42 2.77 47 2.77 29 2.77 37 2.77 40 2.77 46 2.77 44 2.77 59 2.79 54 2.80 52 2.80 49 0.417 0.413 0.234- 66 2.71 42 2.76 60 2.76 33 2.76 52 2.76 43 2.77 62 2.77 65 2.78 50 2.79 51 2.80 53 2.80 50 0.417 0.162 0.235- 56 2.76 61 2.76 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 51 2.80 33 2.80 51 0.164 0.415 0.237- 55 2.78 58 2.79 49 2.80 53 2.80 57 2.80 50 2.80 35 2.80 33 2.83 34 2.83 52 0.666 0.163 0.236- 54 2.76 49 2.76 59 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.76 47 2.78 43 2.78 34 2.79 51 2.80 55 2.80 49 2.80 54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80 47 2.80 55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 36 2.78 51 2.78 58 2.79 40 2.79 34 2.79 53 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.76 54 2.77 52 2.77 61 2.77 64 2.77 38 2.80 40 2.80 37 2.80 57 0.166 0.162 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 35 2.79 46 2.79 58 2.79 39 2.79 51 2.80 58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 35 2.78 55 2.79 51 2.79 44 2.79 57 2.79 36 2.80 59 0.915 0.164 0.236- 58 2.77 52 2.77 57 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80 44 2.81 60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.78 44 2.80 41 2.80 42 2.81 61 0.416 0.913 0.236- 62 2.76 64 2.76 50 2.76 57 2.77 63 2.77 56 2.77 45 2.80 38 2.80 39 2.80 62 0.416 0.664 0.236- 66 2.75 64 2.76 61 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.81 45 2.82 63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 62 2.77 59 2.77 54 2.77 45 2.79 47 2.80 46 2.81 64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 58 2.77 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.502 0.367 0.325- 69 1.00 66 1.59 67 2.39 49 2.78 66 0.417 0.530 0.316- 69 1.01 65 1.59 67 2.32 49 2.71 62 2.75 67 0.256 0.456 0.323- 70 1.00 68 1.57 66 2.32 65 2.39 68 0.095 0.563 0.321- 70 0.98 67 1.57 69 0.406 0.451 0.327- 65 1.00 66 1.01 70 0.164 0.464 0.316- 68 0.98 67 1.00 71 0.562 0.449 0.398- 72 0.304 0.573 0.411- 73 0.429 0.445 0.408- 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) 0.664248950 0.665247440 0.000037870 0.414414230 0.915053150 0.999996220 0.414392490 0.665227760 0.000065400 0.164341580 0.915217190 0.999923860 0.914389050 0.415060820 0.000099430 0.914313800 0.165149220 0.999957300 0.664410000 0.415100080 0.999948010 0.164276830 0.165214180 0.000082950 0.914273000 0.915299350 0.000001740 0.914252190 0.665259240 0.000071330 0.664347570 0.915163460 0.999967960 0.164351520 0.665235670 0.000096040 0.664512180 0.165062300 0.999974040 0.414442680 0.415126730 0.000093600 0.414437640 0.165077040 0.000084930 0.164342290 0.415138270 0.000020190 0.747818930 0.748191120 0.079018600 0.747892880 0.498393310 0.078970010 0.497788760 0.748342410 0.079161220 0.998253830 0.498126630 0.079315610 0.497627710 0.998365890 0.079003800 0.247511380 0.248851720 0.079313020 0.247852210 0.998516200 0.078921300 0.998329960 0.248884610 0.079306500 0.497665020 0.498487350 0.079002370 0.247836810 0.748361490 0.079042460 0.247575400 0.498218940 0.079218180 0.998023690 0.747857550 0.079026620 0.747947710 0.248326150 0.079008960 0.747744900 0.998487000 0.079008640 0.497129230 0.248658690 0.079070930 0.997816310 0.998483050 0.078955420 0.330653970 0.331456740 0.156957990 0.081563370 0.581199800 0.156863350 0.082522960 0.331974910 0.157703460 0.831292850 0.581086310 0.156581200 0.581638790 0.081422010 0.156492250 0.581589800 0.831241400 0.156532560 0.331550390 0.080883040 0.156571340 0.831524120 0.831486170 0.156357010 0.581550070 0.580844970 0.156668810 0.581940430 0.330724560 0.156291820 0.331606080 0.581443680 0.156534110 0.831783980 0.330971720 0.156458680 0.331246570 0.831239790 0.156558870 0.081210040 0.081425650 0.156426830 0.080964940 0.831677510 0.156311800 0.831458420 0.081307160 0.156674060 0.417226370 0.413279510 0.234081020 0.416543820 0.162036470 0.235416350 0.164469540 0.414843010 0.237226910 0.665762720 0.163456040 0.235963850 0.165184050 0.666574560 0.234859750 0.914942510 0.914234070 0.235623070 0.913074410 0.665491360 0.235092060 0.665273220 0.913773890 0.235549170 0.165503350 0.162116700 0.235521610 0.913651450 0.413912020 0.235554970 0.915143030 0.163728040 0.235638810 0.665764930 0.413797600 0.235789990 0.415502480 0.913177680 0.235581930 0.415747280 0.663982830 0.236233230 0.165396140 0.913748310 0.235530730 0.664787110 0.663854520 0.235663680 0.501523370 0.367021220 0.325488240 0.417330620 0.530262590 0.316094900 0.255742630 0.456081080 0.322811620 0.094774510 0.562520880 0.321093000 0.405580700 0.450502360 0.326770190 0.163655950 0.464062210 0.315971850 0.561869340 0.448884590 0.397505790 0.304314700 0.572668920 0.410588230 0.428742450 0.444739470 0.408381750 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) 0.66424895 0.66524744 0.00003787 0.41441423 0.91505315 0.99999622 0.41439249 0.66522776 0.00006540 0.16434158 0.91521719 0.99992386 0.91438905 0.41506082 0.00009943 0.91431380 0.16514922 0.99995730 0.66441000 0.41510008 0.99994801 0.16427683 0.16521418 0.00008295 0.91427300 0.91529935 0.00000174 0.91425219 0.66525924 0.00007133 0.66434757 0.91516346 0.99996796 0.16435152 0.66523567 0.00009604 0.66451218 0.16506230 0.99997404 0.41444268 0.41512673 0.00009360 0.41443764 0.16507704 0.00008493 0.16434229 0.41513827 0.00002019 0.74781893 0.74819112 0.07901860 0.74789288 0.49839331 0.07897001 0.49778876 0.74834241 0.07916122 0.99825383 0.49812663 0.07931561 0.49762771 0.99836589 0.07900380 0.24751138 0.24885172 0.07931302 0.24785221 0.99851620 0.07892130 0.99832996 0.24888461 0.07930650 0.49766502 0.49848735 0.07900237 0.24783681 0.74836149 0.07904246 0.24757540 0.49821894 0.07921818 0.99802369 0.74785755 0.07902662 0.74794771 0.24832615 0.07900896 0.74774490 0.99848700 0.07900864 0.49712923 0.24865869 0.07907093 0.99781631 0.99848305 0.07895542 0.33065397 0.33145674 0.15695799 0.08156337 0.58119980 0.15686335 0.08252296 0.33197491 0.15770346 0.83129285 0.58108631 0.15658120 0.58163879 0.08142201 0.15649225 0.58158980 0.83124140 0.15653256 0.33155039 0.08088304 0.15657134 0.83152412 0.83148617 0.15635701 0.58155007 0.58084497 0.15666881 0.58194043 0.33072456 0.15629182 0.33160608 0.58144368 0.15653411 0.83178398 0.33097172 0.15645868 0.33124657 0.83123979 0.15655887 0.08121004 0.08142565 0.15642683 0.08096494 0.83167751 0.15631180 0.83145842 0.08130716 0.15667406 0.41722637 0.41327951 0.23408102 0.41654382 0.16203647 0.23541635 0.16446954 0.41484301 0.23722691 0.66576272 0.16345604 0.23596385 0.16518405 0.66657456 0.23485975 0.91494251 0.91423407 0.23562307 0.91307441 0.66549136 0.23509206 0.66527322 0.91377389 0.23554917 0.16550335 0.16211670 0.23552161 0.91365145 0.41391202 0.23555497 0.91514303 0.16372804 0.23563881 0.66576493 0.41379760 0.23578999 0.41550248 0.91317768 0.23558193 0.41574728 0.66398283 0.23623323 0.16539614 0.91374831 0.23553073 0.66478711 0.66385452 0.23566368 0.50152337 0.36702122 0.32548824 0.41733062 0.53026259 0.31609490 0.25574263 0.45608108 0.32281162 0.09477451 0.56252088 0.32109300 0.40558070 0.45050236 0.32677019 0.16365595 0.46406221 0.31597185 0.56186934 0.44888459 0.39750579 0.30431470 0.57266892 0.41058823 0.42874245 0.44473947 0.40838175 position of ions in cartesian coordinates (Angst): 11.05222717 6.38739778 0.00110021 9.66712009 8.78591649 29.05230091 8.28198457 6.38720882 0.00190003 6.89549906 8.78749153 29.05019868 12.43860841 3.98522174 0.00288868 11.05240173 1.58568631 29.05117019 9.66733340 3.98559869 29.05090030 2.73717722 1.58631003 0.00240990 15.21036890 8.78828039 0.00005055 13.82405341 6.38751107 0.00207231 12.43871744 8.78697564 29.05147989 5.50984928 6.38728477 0.00279019 8.28239441 1.58485175 29.05165653 6.89611855 3.98585457 0.00271931 5.50992479 1.58499327 0.00246742 4.12334459 3.98596538 0.00058657 12.43855327 7.18378457 2.29568082 11.05463155 4.78534171 2.29426917 9.66733253 7.18523719 2.29982428 13.82887995 4.78278117 2.30430968 11.05153957 9.58584683 2.29525085 4.12363082 2.38935895 2.30423443 8.28313691 9.58729004 2.29285402 12.44806339 2.38967474 2.30404501 8.28090168 4.78624464 2.29520930 6.89624612 7.18542039 2.29637401 5.50669525 4.78366749 2.30147910 15.21069920 7.18058179 2.29591382 9.66900472 2.38431267 2.29540076 13.82523512 9.58700967 2.29539146 6.89004882 2.38750556 2.29720114 16.59772985 9.58697175 2.29384529 5.50334115 3.18249409 4.56000799 4.12613675 5.58041127 4.55725847 2.75520999 3.18746932 4.58166569 12.43768313 5.57932159 4.54906133 6.89992971 0.78177643 4.54647712 11.05597263 7.98119489 4.54764823 4.12423696 0.77660149 4.54877488 13.82832623 7.98354506 4.54254808 9.66747214 5.57700435 4.55160662 8.28527011 3.17546403 4.54065415 6.89968712 5.58275289 4.54769326 11.05663059 3.17783715 4.54550183 8.28043344 7.98117943 4.54841259 1.35174656 0.78181137 4.54457651 5.50801261 7.98538222 4.54123462 9.66901821 0.78067369 4.55175914 6.91674107 3.96811842 6.80061794 5.51642055 1.55579913 6.83941249 4.12311864 3.98313043 6.89201363 8.28735480 1.56942918 6.85531869 5.52650153 6.40014017 6.82324192 15.21188637 8.77805207 6.84541821 13.81228223 6.38973978 6.82999109 12.44127702 8.77363363 6.84327123 2.73360480 1.55656946 6.84247055 12.42406240 3.97419149 6.84343974 11.05371708 1.57204080 6.84587549 9.67513514 3.97309288 6.85026764 9.66878883 8.76790910 6.84422299 8.29010379 6.37525558 6.86314483 6.89904820 8.77338802 6.84273551 11.05047211 6.37402360 6.84659803 7.59490294 3.52396775 9.45621804 7.56638670 5.09133577 9.18331886 5.36365540 4.37907927 9.37845577 4.16906168 5.40106493 9.32852572 6.99396969 4.32551499 9.49346177 4.38694261 4.45571039 9.17974397 8.71775813 4.30998191 11.54850148 6.54846789 5.49850171 11.92857790 7.21881540 4.27018239 11.86447434 -------------------------------------------------------------------------------------------------------- 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 4703 (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) : 0.4220611E+04 (-0.2538264E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14413.603890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010545 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64168030 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401706.38134768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.63679330 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00274703 eigenvalues EBANDS = 2465.91576494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4220.61142434 eV energy without entropy = 4220.61417137 energy(sigma->0) = 4220.61234002 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4324603E+04 (-0.3928329E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14413.603890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010545 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64168030 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401706.38134768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.63679330 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00336876 eigenvalues EBANDS = -1858.68675200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.99171433 eV energy without entropy = -103.98834557 energy(sigma->0) = -103.99059141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3229000E+03 (-0.3016495E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14413.603890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010545 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64168030 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401706.38134768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.63679330 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01296967 eigenvalues EBANDS = -2181.60309883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.89172273 eV energy without entropy = -426.90469239 energy(sigma->0) = -426.89604595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10920 total energy-change (2. order) :-0.8556224E+01 (-0.8455035E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14413.603890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010545 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64168030 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401706.38134768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.63679330 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01430097 eigenvalues EBANDS = -2190.16065456 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.44794715 eV energy without entropy = -435.46224812 energy(sigma->0) = -435.45271414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.2776731E+00 (-0.2769935E+00) number of electron 674.0000007 magnetization 69.8788232 augmentation part 188.3580230 magnetization 53.6124725 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14413.603890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99592E+01 rms(broyden)= 0.99588E+01 rms(prec ) = 0.10034E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64168030 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401706.38134768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.63679330 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01420089 eigenvalues EBANDS = -2190.43822755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.72562023 eV energy without entropy = -435.73982112 energy(sigma->0) = -435.73035386 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9715 total energy-change (2. order) : 0.4814527E+02 (-0.1085780E+02) number of electron 674.0000008 magnetization 67.1963497 augmentation part 199.6178406 magnetization 50.1498955 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.731729 electrons x Angstroem Tr[quadrupol] -14400.995684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015664 eV added-field ion interaction 34.817893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72743E+01 rms(broyden)= 0.72734E+01 rms(prec ) = 0.77598E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8889 0.8889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.45445467 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -400856.14760178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.30543646 PAW double counting = 52066.95278717 -50358.91183254 entropy T*S EENTRO = 0.02512775 eigenvalues EBANDS = -2942.20807393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.58034539 eV energy without entropy = -387.60547314 energy(sigma->0) = -387.58872130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11169 total energy-change (2. order) :-0.3695264E+03 (-0.3871900E+02) number of electron 674.0000007 magnetization 65.6634531 augmentation part 182.4016005 magnetization 46.6935409 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.353721 electrons x Angstroem Tr[quadrupol] -14417.713819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.181026 eV added-field ion interaction -245.458174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14067E+02 rms(broyden)= 0.14066E+02 rms(prec ) = 0.18880E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6138 1.0615 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1107.01302536 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401807.26613930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.02725790 PAW double counting = 55953.06294920 -54277.18530325 entropy T*S EENTRO = 0.00811335 eigenvalues EBANDS = -2036.71601148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -757.10675140 eV energy without entropy = -757.11486475 energy(sigma->0) = -757.10945585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10095 total energy-change (2. order) : 0.2575373E+03 (-0.1162773E+02) number of electron 674.0000008 magnetization 62.7356873 augmentation part 196.3536479 magnetization 49.9475377 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 2.461423 electrons x Angstroem Tr[quadrupol] -14420.269388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.177246 eV added-field ion interaction 87.746199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89393E+01 rms(broyden)= 0.89389E+01 rms(prec ) = 0.10295E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6444 1.4269 0.3572 0.1490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1441.22117883 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401502.49613948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.07254306 PAW double counting = 57875.90759641 -56224.17150971 entropy T*S EENTRO = 0.00249724 eigenvalues EBANDS = -2394.05494380 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -499.56942064 eV energy without entropy = -499.57191787 energy(sigma->0) = -499.57025305 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) : 0.1009499E+03 (-0.7110636E+01) number of electron 674.0000008 magnetization 60.3562641 augmentation part 201.3248125 magnetization 48.1490855 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.163054 electrons x Angstroem Tr[quadrupol] -14396.216998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000778 eV added-field ion interaction 6.785619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50458E+01 rms(broyden)= 0.50455E+01 rms(prec ) = 0.63405E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7175 1.7919 0.5522 0.4042 0.1218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.43706623 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -400829.45585077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.83204475 PAW double counting = 60805.93669111 -59185.95848611 entropy T*S EENTRO = 0.00567630 eigenvalues EBANDS = -2858.36601528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.61951696 eV energy without entropy = -398.62519326 energy(sigma->0) = -398.62140906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) : 0.5496963E+01 (-0.4254137E+01) number of electron 674.0000008 magnetization 58.8603989 augmentation part 200.6689525 magnetization 43.4203888 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -1.518606 electrons x Angstroem Tr[quadrupol] -14409.218008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.067467 eV added-field ion interaction -63.198024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46453E+01 rms(broyden)= 0.46452E+01 rms(prec ) = 0.63173E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6810 1.9576 0.6126 0.1255 0.3546 0.3546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.38673442 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401191.16093902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.50385824 PAW double counting = 61516.22650838 -59892.17664662 entropy T*S EENTRO = -0.01354232 eigenvalues EBANDS = -2427.83788385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.12255397 eV energy without entropy = -393.10901164 energy(sigma->0) = -393.11803986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) : 0.9388472E+01 (-0.2071339E+01) number of electron 674.0000008 magnetization 56.9917906 augmentation part 200.6273632 magnetization 41.0852742 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.055129 electrons x Angstroem Tr[quadrupol] -14421.427763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction 2.294223 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41211E+01 rms(broyden)= 0.41205E+01 rms(prec ) = 0.54104E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6816 2.2409 0.7056 0.4043 0.4043 0.1278 0.2065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.94635969 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401425.65223909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76396363 PAW double counting = 61990.75608975 -60368.15063139 entropy T*S EENTRO = -0.01621436 eigenvalues EBANDS = -2250.33076725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.73408221 eV energy without entropy = -383.71786785 energy(sigma->0) = -383.72867743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10003 total energy-change (2. order) : 0.7216267E+01 (-0.7533021E+00) number of electron 674.0000008 magnetization 56.0516117 augmentation part 200.6597566 magnetization 41.5760745 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.715617 electrons x Angstroem Tr[quadrupol] -14414.206094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014982 eV added-field ion interaction 31.916130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26898E+01 rms(broyden)= 0.26897E+01 rms(prec ) = 0.32716E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6484 2.0278 0.7199 0.7199 0.3589 0.3589 0.1271 0.2263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.55337368 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401278.31063096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.47616293 PAW double counting = 62731.19318373 -61117.28300224 entropy T*S EENTRO = -0.00293362 eigenvalues EBANDS = -2408.09332520 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.51781487 eV energy without entropy = -376.51488126 energy(sigma->0) = -376.51683700 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10112 total energy-change (2. order) : 0.2714945E+01 (-0.2450933E+00) number of electron 674.0000008 magnetization 55.3437498 augmentation part 201.0339049 magnetization 39.2990539 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.770599 electrons x Angstroem Tr[quadrupol] -14410.361221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017372 eV added-field ion interaction 25.171579 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20868E+01 rms(broyden)= 0.20867E+01 rms(prec ) = 0.26613E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5997 2.0278 0.6925 0.6925 0.3825 0.3825 0.1273 0.2835 0.2091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.80643233 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401192.76509555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.68208024 PAW double counting = 62183.90749402 -60564.80041963 entropy T*S EENTRO = -0.00263958 eigenvalues EBANDS = -2490.58007880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.80287016 eV energy without entropy = -373.80023057 energy(sigma->0) = -373.80199029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10187 total energy-change (2. order) :-0.5517188E+00 (-0.1154719E+00) number of electron 674.0000008 magnetization 53.9349906 augmentation part 201.0582843 magnetization 38.3568411 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.765557 electrons x Angstroem Tr[quadrupol] -14407.754952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017146 eV added-field ion interaction 29.575145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13496E+01 rms(broyden)= 0.13495E+01 rms(prec ) = 0.15278E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6030 2.0680 0.7630 0.7630 0.5206 0.3596 0.3596 0.1272 0.2147 0.2515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.21022468 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401133.35249841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.30905871 PAW double counting = 62153.37928240 -60533.96016532 entropy T*S EENTRO = -0.01404496 eigenvalues EBANDS = -2552.87580291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.35458900 eV energy without entropy = -374.34054404 energy(sigma->0) = -374.34990734 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10424 total energy-change (2. order) :-0.4133354E+01 (-0.1046639E+00) number of electron 674.0000008 magnetization 51.5490172 augmentation part 201.1433068 magnetization 35.6708301 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.732231 electrons x Angstroem Tr[quadrupol] -14404.776906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015686 eV added-field ion interaction 43.580613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13402E+01 rms(broyden)= 0.13401E+01 rms(prec ) = 0.15574E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6205 2.0246 0.8336 0.8336 0.6235 0.6235 0.3586 0.3586 0.1272 0.2109 0.2109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.21715334 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401074.46011677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.96074516 PAW double counting = 62258.72762598 -60640.39567894 entropy T*S EENTRO = -0.00763783 eigenvalues EBANDS = -2625.47939047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.48794271 eV energy without entropy = -378.48030488 energy(sigma->0) = -378.48539677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10986 total energy-change (2. order) :-0.6224024E+01 (-0.1550625E+00) number of electron 674.0000008 magnetization 49.9222879 augmentation part 200.6285252 magnetization 35.1991758 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.588021 electrons x Angstroem Tr[quadrupol] -14406.451720 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010116 eV added-field ion interaction 43.769743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16940E+01 rms(broyden)= 0.16940E+01 rms(prec ) = 0.21107E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6289 1.7884 1.1714 0.7814 0.7814 0.7809 0.3455 0.3455 0.3755 0.1273 0.2256 0.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.41185274 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401142.55838226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.95809917 PAW double counting = 62273.37985402 -60653.81090641 entropy T*S EENTRO = -0.01968217 eigenvalues EBANDS = -2562.02215902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.71196713 eV energy without entropy = -384.69228496 energy(sigma->0) = -384.70540641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10553 total energy-change (2. order) :-0.1021917E+01 (-0.9010634E-01) number of electron 674.0000008 magnetization 47.2753668 augmentation part 200.2709433 magnetization 31.8141174 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.454373 electrons x Angstroem Tr[quadrupol] -14408.602675 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006040 eV added-field ion interaction 22.976151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12176E+01 rms(broyden)= 0.12176E+01 rms(prec ) = 0.15185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6635 1.7845 1.7845 0.7309 0.7309 0.7266 0.7266 0.3507 0.3507 0.1273 0.2414 0.2178 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.62233681 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401222.88317690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.19783498 PAW double counting = 62188.45679246 -60567.08723297 entropy T*S EENTRO = -0.01097864 eigenvalues EBANDS = -2462.97881648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.73388393 eV energy without entropy = -385.72290529 energy(sigma->0) = -385.73022438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11204 total energy-change (2. order) :-0.4195749E+01 (-0.1287397E+00) number of electron 674.0000008 magnetization 44.4132280 augmentation part 200.1063278 magnetization 29.5678431 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.288338 electrons x Angstroem Tr[quadrupol] -14411.038185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002432 eV added-field ion interaction 10.278847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86669E+00 rms(broyden)= 0.86666E+00 rms(prec ) = 0.10170E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6858 2.0074 2.0074 1.0274 0.6793 0.6793 0.6654 0.3578 0.3578 0.3655 0.1273 0.2384 0.2174 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.92864013 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401286.88271836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.04186653 PAW double counting = 62133.91240722 -60511.89424404 entropy T*S EENTRO = -0.00376607 eigenvalues EBANDS = -2387.98117487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.92963265 eV energy without entropy = -389.92586658 energy(sigma->0) = -389.92837730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11092 total energy-change (2. order) :-0.3987243E+01 (-0.1068479E+00) number of electron 674.0000008 magnetization 41.2880468 augmentation part 200.2171927 magnetization 27.2608404 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.307739 electrons x Angstroem Tr[quadrupol] -14411.793613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002771 eV added-field ion interaction 16.479492 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68285E+00 rms(broyden)= 0.68284E+00 rms(prec ) = 0.77570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7188 2.2033 2.2033 1.0802 0.7442 0.7442 0.7366 0.5320 0.3557 0.3557 0.3430 0.1273 0.2327 0.2186 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.12894712 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401287.30690312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.08094319 PAW double counting = 62097.53060977 -60476.10522092 entropy T*S EENTRO = -0.01121959 eigenvalues EBANDS = -2394.18338935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.91687610 eV energy without entropy = -393.90565651 energy(sigma->0) = -393.91313624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11459 total energy-change (2. order) :-0.3823276E+01 (-0.1224590E+00) number of electron 674.0000008 magnetization 39.3299279 augmentation part 200.4027780 magnetization 26.5965597 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.422904 electrons x Angstroem Tr[quadrupol] -14411.142637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005232 eV added-field ion interaction 25.170189 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70504E+00 rms(broyden)= 0.70503E+00 rms(prec ) = 0.79360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7106 2.2726 2.2726 0.9328 0.9328 0.7878 0.7878 0.4544 0.4544 0.3521 0.3521 0.1273 0.2981 0.2299 0.2186 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.81718195 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401251.57394286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.50949591 PAW double counting = 62004.24899046 -60383.11144111 entropy T*S EENTRO = -0.01648549 eigenvalues EBANDS = -2439.56330807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.74015241 eV energy without entropy = -397.72366691 energy(sigma->0) = -397.73465724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10790 total energy-change (2. order) :-0.1742821E+01 (-0.5015299E-01) number of electron 674.0000008 magnetization 37.2515665 augmentation part 200.4663150 magnetization 25.2761682 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.457121 electrons x Angstroem Tr[quadrupol] -14410.685219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006113 eV added-field ion interaction 27.206726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75701E+00 rms(broyden)= 0.75700E+00 rms(prec ) = 0.88517E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7179 2.3568 2.3568 0.8486 0.8486 0.9005 0.9005 0.6035 0.6035 0.3534 0.3534 0.3466 0.1273 0.2452 0.2378 0.2171 0.1864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.85283783 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401234.06557058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.52337560 PAW double counting = 61944.94431823 -60323.67681235 entropy T*S EENTRO = -0.01653768 eigenvalues EBANDS = -2459.99394150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.48297364 eV energy without entropy = -399.46643595 energy(sigma->0) = -399.47746107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11198 total energy-change (2. order) :-0.1861153E+01 (-0.4608276E-01) number of electron 674.0000008 magnetization 32.9888716 augmentation part 200.4377107 magnetization 21.7832891 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.450987 electrons x Angstroem Tr[quadrupol] -14410.580249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005950 eV added-field ion interaction 25.496065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83571E+00 rms(broyden)= 0.83571E+00 rms(prec ) = 0.10099E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7822 3.1401 2.2664 1.3091 1.3091 0.7085 0.7085 0.7135 0.7135 0.4468 0.3547 0.3547 0.1273 0.3028 0.2362 0.1856 0.2166 0.2036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.14234071 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401229.33422835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.40307123 PAW double counting = 61899.16714893 -60277.65841064 entropy T*S EENTRO = -0.01467106 eigenvalues EBANDS = -2463.99873394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.34412631 eV energy without entropy = -401.32945525 energy(sigma->0) = -401.33923595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12387 total energy-change (2. order) :-0.3308683E+01 (-0.1320200E+00) number of electron 674.0000008 magnetization 27.1738212 augmentation part 200.3225577 magnetization 17.5773985 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.376554 electrons x Angstroem Tr[quadrupol] -14411.320019 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004148 eV added-field ion interaction 21.288067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91005E+00 rms(broyden)= 0.91005E+00 rms(prec ) = 0.11375E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8819 4.9186 2.1708 1.4546 1.4546 0.7371 0.7371 0.7223 0.7223 0.6300 0.3541 0.3541 0.3669 0.1273 0.2935 0.2315 0.2184 0.1862 0.1949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.93614447 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401238.81426094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.24746557 PAW double counting = 61825.85311952 -60204.00148227 entropy T*S EENTRO = -0.02296412 eigenvalues EBANDS = -2451.80018824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.65280919 eV energy without entropy = -404.62984507 energy(sigma->0) = -404.64515449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13103 total energy-change (2. order) :-0.3381301E+01 (-0.1828302E+00) number of electron 674.0000008 magnetization 23.2034313 augmentation part 200.1546784 magnetization 16.2893358 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.196178 electrons x Angstroem Tr[quadrupol] -14414.102094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001126 eV added-field ion interaction 9.920059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78273E+00 rms(broyden)= 0.78271E+00 rms(prec ) = 0.92801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9106 5.8787 2.2084 1.5111 1.5111 0.7478 0.7478 0.7646 0.7646 0.6152 0.3540 0.3540 0.3688 0.1273 0.2995 0.2302 0.2302 0.2169 0.1876 0.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.57115890 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401282.42592915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.51544534 PAW double counting = 61743.44727813 -60121.47191227 entropy T*S EENTRO = -0.02630902 eigenvalues EBANDS = -2397.59319905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.03411030 eV energy without entropy = -408.00780128 energy(sigma->0) = -408.02534063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11814 total energy-change (2. order) :-0.2121461E+01 (-0.6430301E-01) number of electron 674.0000008 magnetization 22.8321119 augmentation part 200.0683954 magnetization 17.6662323 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.019422 electrons x Angstroem Tr[quadrupol] -14416.181081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 0.808267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65021E+00 rms(broyden)= 0.65020E+00 rms(prec ) = 0.73271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8707 5.9282 2.2131 1.5159 1.5159 0.7482 0.7482 0.7686 0.7686 0.6083 0.3539 0.3539 0.3629 0.2972 0.1273 0.2301 0.2197 0.2075 0.1869 0.1683 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.46048119 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401315.52969225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.60915534 PAW double counting = 61671.12324564 -60048.89202788 entropy T*S EENTRO = -0.02393004 eigenvalues EBANDS = -2355.85215963 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.15557083 eV energy without entropy = -410.13164079 energy(sigma->0) = -410.14759415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10787 total energy-change (2. order) :-0.5022967E+00 (-0.2920747E-02) number of electron 674.0000008 magnetization 21.3080632 augmentation part 200.0595164 magnetization 16.3158641 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.005143 electrons x Angstroem Tr[quadrupol] -14416.432144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.183330 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64304E+00 rms(broyden)= 0.64304E+00 rms(prec ) = 0.72414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8713 6.1227 2.2255 1.5214 1.5214 0.7488 0.7488 0.7668 0.7668 0.6223 0.3506 0.3506 0.3540 0.3540 0.3666 0.1273 0.2980 0.2178 0.2299 0.2299 0.1858 0.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.46889497 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401319.00394482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.13266430 PAW double counting = 61664.64183588 -60042.37973682 entropy T*S EENTRO = -0.02318323 eigenvalues EBANDS = -2351.44375460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.65786751 eV energy without entropy = -410.63468427 energy(sigma->0) = -410.65013976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11134 total energy-change (2. order) :-0.5944744E+00 (-0.6902319E-02) number of electron 674.0000008 magnetization 19.1742487 augmentation part 200.0372884 magnetization 14.9102793 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.073909 electrons x Angstroem Tr[quadrupol] -14417.428991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000160 eV added-field ion interaction -2.414241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63689E+00 rms(broyden)= 0.63689E+00 rms(prec ) = 0.69912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8427 6.1687 2.2295 1.5236 1.5236 0.7485 0.7485 0.7661 0.7661 0.6246 0.4029 0.4029 0.3541 0.3541 0.3676 0.1273 0.2983 0.2178 0.2302 0.2302 0.1857 0.1877 0.0807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.23782433 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401331.32525167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.59982087 PAW double counting = 61639.97391508 -60017.61811464 entropy T*S EENTRO = -0.01915091 eigenvalues EBANDS = -2337.05074178 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.25234191 eV energy without entropy = -411.23319100 energy(sigma->0) = -411.24595828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11732 total energy-change (2. order) :-0.7819237E+00 (-0.9377390E-02) number of electron 674.0000008 magnetization 18.0515885 augmentation part 200.0225582 magnetization 14.7083878 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.159538 electrons x Angstroem Tr[quadrupol] -14418.694242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000745 eV added-field ion interaction -4.259291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60056E+00 rms(broyden)= 0.60056E+00 rms(prec ) = 0.64063E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8223 6.1198 2.2257 1.5185 1.5185 0.7496 0.7496 0.7657 0.7657 0.6278 0.3520 0.4117 0.4117 0.3541 0.3541 0.3676 0.1273 0.2985 0.2179 0.2314 0.2314 0.1858 0.1879 0.1400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.39218947 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401345.64843054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.86875938 PAW double counting = 61607.82660101 -59985.37660450 entropy T*S EENTRO = -0.01139323 eigenvalues EBANDS = -2321.03474399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.03426558 eV energy without entropy = -412.02287235 energy(sigma->0) = -412.03046784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10722 total energy-change (2. order) :-0.5332890E+00 (-0.2303933E-02) number of electron 674.0000008 magnetization 14.6583023 augmentation part 200.0105275 magnetization 11.7459963 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.200301 electrons x Angstroem Tr[quadrupol] -14419.228326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001174 eV added-field ion interaction -4.749942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58726E+00 rms(broyden)= 0.58726E+00 rms(prec ) = 0.62584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9388 6.8096 2.1303 1.5622 1.5622 1.5139 1.5139 0.7498 0.7498 0.7676 0.7676 0.6385 0.5208 0.5208 0.3543 0.3543 0.3594 0.1273 0.2996 0.2416 0.2319 0.2181 0.1862 0.1892 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.90110961 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401351.81177540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.36465266 PAW double counting = 61595.95617174 -59973.47337434 entropy T*S EENTRO = -0.00573352 eigenvalues EBANDS = -2314.44796213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.56755458 eV energy without entropy = -412.56182106 energy(sigma->0) = -412.56564340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13164 total energy-change (2. order) :-0.8723543E+00 (-0.1344207E-01) number of electron 674.0000008 magnetization 6.6034775 augmentation part 200.0004211 magnetization 4.5700653 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.257008 electrons x Angstroem Tr[quadrupol] -14420.166007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001932 eV added-field ion interaction -16.830146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51019E+00 rms(broyden)= 0.51018E+00 rms(prec ) = 0.54006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1298 10.8217 2.5132 2.5132 1.9254 1.2144 1.2144 0.7501 0.7501 0.8201 0.8201 0.7264 0.5715 0.5715 0.3543 0.3543 0.3664 0.1273 0.2992 0.2992 0.2434 0.2320 0.2180 0.1863 0.1893 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.82014749 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401365.90361597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.52479503 PAW double counting = 61580.07881998 -59957.66995072 entropy T*S EENTRO = 0.01320696 eigenvalues EBANDS = -2288.25266846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.43990887 eV energy without entropy = -413.45311583 energy(sigma->0) = -413.44431119 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15011 total energy-change (2. order) :-0.1019214E+01 (-0.3482480E-01) number of electron 674.0000008 magnetization 3.8359115 augmentation part 200.0008412 magnetization 3.0710377 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.496578 electrons x Angstroem Tr[quadrupol] -14423.175458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007214 eV added-field ion interaction -39.926301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41395E+00 rms(broyden)= 0.41394E+00 rms(prec ) = 0.44390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2023 13.6253 2.4415 2.4415 1.9035 1.1887 1.1887 0.8717 0.8717 0.7504 0.7504 0.6408 0.6408 0.5085 0.4947 0.3543 0.3543 0.3574 0.1273 0.3011 0.2443 0.2321 0.1862 0.1893 0.2179 0.2146 0.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.71871040 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401402.50923140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.48881935 PAW double counting = 61559.14631569 -59937.06069026 entropy T*S EENTRO = 0.00407016 eigenvalues EBANDS = -2228.19647327 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.45912252 eV energy without entropy = -414.46319268 energy(sigma->0) = -414.46047924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13352 total energy-change (2. order) :-0.1284103E+00 (-0.9911623E-02) number of electron 674.0000008 magnetization 4.3849090 augmentation part 199.9867371 magnetization 4.1373182 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.605681 electrons x Angstroem Tr[quadrupol] -14424.375552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010732 eV added-field ion interaction -50.505657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34903E+00 rms(broyden)= 0.34902E+00 rms(prec ) = 0.37506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2365 15.2120 2.1442 2.1442 1.9431 1.4197 1.4197 0.9504 0.9504 0.7506 0.7506 0.7064 0.7064 0.5340 0.5340 0.3543 0.3543 0.3676 0.1273 0.3088 0.2969 0.2416 0.2321 0.2181 0.1863 0.1892 0.1791 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.13583655 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401418.83139383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.32770695 PAW double counting = 61559.42316274 -59937.42624785 entropy T*S EENTRO = 0.00674453 eigenvalues EBANDS = -2201.17269872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58753282 eV energy without entropy = -414.59427735 energy(sigma->0) = -414.58978099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13034 total energy-change (2. order) :-0.5981594E+00 (-0.1011722E-01) number of electron 674.0000008 magnetization 4.3548967 augmentation part 199.9590983 magnetization 3.7969235 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.625208 electrons x Angstroem Tr[quadrupol] -14424.186596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011435 eV added-field ion interaction -53.999306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29576E+00 rms(broyden)= 0.29575E+00 rms(prec ) = 0.33569E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2905 16.8480 1.9655 1.9655 1.9352 1.7849 1.7849 1.0432 1.0432 0.7501 0.7501 0.7377 0.7377 0.5324 0.5324 0.5338 0.3543 0.3543 0.3665 0.1273 0.2983 0.2873 0.2413 0.2320 0.2181 0.1862 0.1892 0.1634 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.64148359 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401417.25204970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.75662731 PAW double counting = 61579.22519347 -59957.14721611 entropy T*S EENTRO = 0.00426932 eigenvalues EBANDS = -2199.36335688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.18569217 eV energy without entropy = -415.18996150 energy(sigma->0) = -415.18711528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12070 total energy-change (2. order) :-0.3279573E+00 (-0.5852048E-02) number of electron 674.0000008 magnetization 3.5169406 augmentation part 199.9597709 magnetization 2.9079362 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.641168 electrons x Angstroem Tr[quadrupol] -14423.935895 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012027 eV added-field ion interaction -55.377778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27409E+00 rms(broyden)= 0.27409E+00 rms(prec ) = 0.30941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 18.9074 2.1481 2.1481 1.8928 1.6674 1.6674 1.1921 1.1921 0.7506 0.7506 0.7803 0.7803 0.6081 0.5348 0.5348 0.3543 0.3543 0.3684 0.1273 0.3303 0.2976 0.2551 0.2400 0.2323 0.2181 0.1862 0.1893 0.1632 0.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.26242098 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401406.23355961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.33756223 PAW double counting = 61601.63835641 -59979.66614944 entropy T*S EENTRO = 0.00566952 eigenvalues EBANDS = -2208.80730642 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51364952 eV energy without entropy = -415.51931904 energy(sigma->0) = -415.51553936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11545 total energy-change (2. order) :-0.3956194E+00 (-0.3914034E-02) number of electron 674.0000008 magnetization 2.7855194 augmentation part 200.0052629 magnetization 2.3178348 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.644283 electrons x Angstroem Tr[quadrupol] -14423.582709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012144 eV added-field ion interaction -55.646851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24772E+00 rms(broyden)= 0.24772E+00 rms(prec ) = 0.27765E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 20.6259 2.1170 2.1170 1.7367 1.7367 1.7054 1.2984 1.2984 0.7513 0.7513 0.8269 0.8269 0.6113 0.5529 0.5529 0.3543 0.3543 0.4406 0.3683 0.1273 0.2937 0.2937 0.2412 0.2322 0.2181 0.1862 0.1893 0.2016 0.1634 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1297.99323081 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401386.21308027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.75974520 PAW double counting = 61614.64323264 -59992.87107714 entropy T*S EENTRO = 0.00635674 eigenvalues EBANDS = -2228.17703370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90926891 eV energy without entropy = -415.91562564 energy(sigma->0) = -415.91138782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10728 total energy-change (2. order) :-0.1864127E+00 (-0.1795930E-02) number of electron 674.0000008 magnetization 2.4501974 augmentation part 200.0410027 magnetization 2.1148263 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.638950 electrons x Angstroem Tr[quadrupol] -14423.452217 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011944 eV added-field ion interaction -53.279848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19654E+00 rms(broyden)= 0.19654E+00 rms(prec ) = 0.22268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3980 21.7989 2.0791 2.0791 1.9947 1.9947 1.4768 1.3398 1.3398 0.8745 0.8745 0.7510 0.7510 0.6176 0.6176 0.5467 0.5467 0.3543 0.3543 0.3698 0.1273 0.3178 0.3022 0.2619 0.2390 0.2321 0.2181 0.1862 0.1892 0.1739 0.1633 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1300.36043339 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401371.97330456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.44096154 PAW double counting = 61622.71359196 -60001.09735674 entropy T*S EENTRO = 0.00414932 eigenvalues EBANDS = -2244.49351337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09568165 eV energy without entropy = -416.09983098 energy(sigma->0) = -416.09706476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10461 total energy-change (2. order) :-0.1730218E+00 (-0.9893796E-03) number of electron 674.0000008 magnetization 2.3474984 augmentation part 200.0643829 magnetization 2.0797753 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.606114 electrons x Angstroem Tr[quadrupol] -14423.073594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010748 eV added-field ion interaction -48.733370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16406E+00 rms(broyden)= 0.16405E+00 rms(prec ) = 0.18994E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 22.0257 2.1077 2.1077 2.0311 2.0311 1.4629 1.3771 1.3771 0.8801 0.8801 0.7505 0.7505 0.6668 0.6668 0.5326 0.4821 0.4821 0.3543 0.3543 0.3651 0.1273 0.3076 0.2982 0.2562 0.2399 0.2321 0.2181 0.1863 0.1893 0.1731 0.1634 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.90810789 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401355.38580838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17166594 PAW double counting = 61634.54269179 -60013.05169847 entropy T*S EENTRO = 0.00402930 eigenvalues EBANDS = -2265.40704828 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26870341 eV energy without entropy = -416.27273271 energy(sigma->0) = -416.27004651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10368 total energy-change (2. order) :-0.1362768E+00 (-0.5203302E-03) number of electron 674.0000008 magnetization 1.9189564 augmentation part 200.0738343 magnetization 1.6650853 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.570910 electrons x Angstroem Tr[quadrupol] -14422.663605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009535 eV added-field ion interaction -44.199472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14650E+00 rms(broyden)= 0.14650E+00 rms(prec ) = 0.17280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3925 22.5168 2.3966 2.3966 1.7817 1.7817 1.5286 1.5286 1.4745 0.9313 0.9313 0.7501 0.7501 0.7905 0.7905 0.5705 0.5352 0.5352 0.3543 0.3543 0.3649 0.3521 0.1273 0.2969 0.2969 0.2181 0.2489 0.2322 0.2391 0.1863 0.1893 0.1725 0.1634 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.44321820 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401340.92304107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.97208747 PAW double counting = 61645.60936955 -60024.19033268 entropy T*S EENTRO = 0.00355119 eigenvalues EBANDS = -2284.26918970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.40498022 eV energy without entropy = -416.40853141 energy(sigma->0) = -416.40616395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11557 total energy-change (2. order) :-0.1340984E+00 (-0.1029906E-02) number of electron 674.0000008 magnetization 1.4274747 augmentation part 200.0938327 magnetization 1.2469283 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.507019 electrons x Angstroem Tr[quadrupol] -14421.838610 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007521 eV added-field ion interaction -37.740336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13383E+00 rms(broyden)= 0.13383E+00 rms(prec ) = 0.16544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3928 22.9722 2.5550 2.5550 1.6512 1.6512 1.6286 1.6286 1.5160 0.9920 0.9920 0.7505 0.7505 0.8324 0.8324 0.5495 0.5495 0.5623 0.3543 0.3543 0.4599 0.3701 0.1273 0.3233 0.3006 0.2807 0.2181 0.2322 0.2482 0.2391 0.1863 0.1893 0.1727 0.1634 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.90436929 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401313.52144381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71595788 PAW double counting = 61658.23939236 -60036.91571786 entropy T*S EENTRO = 0.00266762 eigenvalues EBANDS = -2317.91366094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53907864 eV energy without entropy = -416.54174627 energy(sigma->0) = -416.53996785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11033 total energy-change (2. order) :-0.3689658E-01 (-0.6370113E-03) number of electron 674.0000008 magnetization 1.1328138 augmentation part 200.1140807 magnetization 1.0357187 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.461866 electrons x Angstroem Tr[quadrupol] -14421.145700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006241 eV added-field ion interaction -33.001256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12200E+00 rms(broyden)= 0.12199E+00 rms(prec ) = 0.15331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 23.1962 2.6153 2.6153 1.6977 1.6977 1.5889 1.5889 1.6118 1.0553 1.0553 0.7510 0.7510 0.8772 0.8772 0.5929 0.5929 0.5454 0.5454 0.3543 0.3543 0.3691 0.3464 0.1273 0.2965 0.2965 0.2575 0.2181 0.2394 0.2326 0.2326 0.1863 0.1893 0.1727 0.1634 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.64472839 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401290.57548926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57566583 PAW double counting = 61661.68210307 -60040.40209130 entropy T*S EENTRO = 0.00185886 eigenvalues EBANDS = -2345.45210761 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57597523 eV energy without entropy = -416.57783408 energy(sigma->0) = -416.57659485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.5243301E-01 (-0.4712954E-03) number of electron 674.0000008 magnetization 0.9574528 augmentation part 200.1305399 magnetization 0.9033202 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.419751 electrons x Angstroem Tr[quadrupol] -14420.446444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005155 eV added-field ion interaction -28.739706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11094E+00 rms(broyden)= 0.11094E+00 rms(prec ) = 0.13792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 23.2556 2.5936 2.5936 1.9157 1.6952 1.6952 1.6320 1.6320 1.1312 1.1312 0.8923 0.8923 0.7510 0.7510 0.6230 0.6230 0.5554 0.5554 0.3543 0.3543 0.3917 0.3694 0.1273 0.3139 0.3020 0.2812 0.2181 0.2322 0.2474 0.2394 0.1863 0.1893 0.1634 0.1650 0.1729 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.90736460 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401269.97750463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44562809 PAW double counting = 61661.90206334 -60040.63467296 entropy T*S EENTRO = 0.00218432 eigenvalues EBANDS = -2370.22282780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62840824 eV energy without entropy = -416.63059256 energy(sigma->0) = -416.62913634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12050 total energy-change (2. order) :-0.1291916E+00 (-0.8937609E-03) number of electron 674.0000008 magnetization 1.1755350 augmentation part 200.1544084 magnetization 1.1186379 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.340155 electrons x Angstroem Tr[quadrupol] -14419.102164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003385 eV added-field ion interaction -21.260064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75811E-01 rms(broyden)= 0.75809E-01 rms(prec ) = 0.91419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 23.1857 2.6200 2.5942 2.5942 1.7046 1.7046 1.6381 1.6381 1.1933 1.1933 0.8907 0.8907 0.7507 0.7507 0.6837 0.6837 0.5780 0.5277 0.5277 0.3543 0.3543 0.3730 0.3568 0.1273 0.3090 0.2995 0.2746 0.2181 0.2322 0.2465 0.2388 0.1863 0.1893 0.1728 0.1634 0.1649 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.38877654 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401234.89242431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20738431 PAW double counting = 61662.20580434 -60040.93792907 entropy T*S EENTRO = 0.00157068 eigenvalues EBANDS = -2412.68013918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75759987 eV energy without entropy = -416.75917056 energy(sigma->0) = -416.75812343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12126 total energy-change (2. order) :-0.1099228E+00 (-0.9016999E-03) number of electron 674.0000008 magnetization 1.3202107 augmentation part 200.1702969 magnetization 1.1730334 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.237771 electrons x Angstroem Tr[quadrupol] -14417.512759 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001654 eV added-field ion interaction -12.732712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55947E-01 rms(broyden)= 0.55944E-01 rms(prec ) = 0.63194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3653 23.2034 3.4579 2.4370 2.4370 1.7185 1.7185 1.6274 1.6274 1.2227 1.2227 0.8989 0.8989 0.7506 0.7506 0.7193 0.7193 0.5658 0.5302 0.5302 0.3543 0.3543 0.4168 0.3705 0.3705 0.1273 0.3004 0.3004 0.2725 0.2181 0.2322 0.2391 0.2462 0.1863 0.1893 0.1727 0.1634 0.1649 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.91785996 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401198.32255956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01824111 PAW double counting = 61669.29028462 -60048.04404732 entropy T*S EENTRO = 0.00154438 eigenvalues EBANDS = -2457.67820267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86752268 eV energy without entropy = -416.86906706 energy(sigma->0) = -416.86803747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11658 total energy-change (2. order) :-0.3328769E-01 (-0.6053737E-03) number of electron 674.0000008 magnetization 1.1473625 augmentation part 200.1852697 magnetization 0.9315509 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.148987 electrons x Angstroem Tr[quadrupol] -14416.098892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000649 eV added-field ion interaction -6.644746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48307E-01 rms(broyden)= 0.48304E-01 rms(prec ) = 0.49839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 23.3529 4.2052 2.3429 2.3429 1.7374 1.7374 1.5959 1.5959 1.3004 1.3004 0.9528 0.9528 0.7507 0.7507 0.8656 0.8656 0.6191 0.6191 0.5562 0.5562 0.3543 0.3543 0.3820 0.3666 0.1273 0.3105 0.2989 0.2950 0.2650 0.2181 0.2322 0.2460 0.2389 0.1863 0.1893 0.1727 0.1634 0.1649 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.00683028 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401167.13186949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92118260 PAW double counting = 61676.04361917 -60054.83731315 entropy T*S EENTRO = 0.00156273 eigenvalues EBANDS = -2494.85417931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90081037 eV energy without entropy = -416.90237309 energy(sigma->0) = -416.90133128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11001 total energy-change (2. order) :-0.5529148E-01 (-0.3072151E-03) number of electron 674.0000008 magnetization 0.8556498 augmentation part 200.2004266 magnetization 0.6489312 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.091888 electrons x Angstroem Tr[quadrupol] -14415.017187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000247 eV added-field ion interaction -3.275676 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44677E-01 rms(broyden)= 0.44675E-01 rms(prec ) = 0.47413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4036 23.4259 5.3188 2.5068 2.5068 1.7556 1.7556 1.5732 1.5732 1.4810 1.4810 0.9500 0.9500 0.7507 0.7507 0.9019 0.9019 0.6493 0.6493 0.5567 0.5567 0.3543 0.3543 0.4547 0.3762 0.3578 0.1273 0.3080 0.2999 0.2827 0.2181 0.2569 0.2322 0.2388 0.2460 0.1863 0.1893 0.1727 0.1634 0.1649 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.37630276 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401143.85684513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81348393 PAW double counting = 61679.12477919 -60057.97110493 entropy T*S EENTRO = 0.00146546 eigenvalues EBANDS = -2521.39353994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.95610184 eV energy without entropy = -416.95756731 energy(sigma->0) = -416.95659033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.9953926E-01 (-0.2282593E-03) number of electron 674.0000008 magnetization 0.6879412 augmentation part 200.2096281 magnetization 0.5215901 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.059392 electrons x Angstroem Tr[quadrupol] -14413.894624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000103 eV added-field ion interaction -4.420851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50075E-01 rms(broyden)= 0.50074E-01 rms(prec ) = 0.61483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4258 23.3920 6.9008 2.5489 2.5489 1.7664 1.7664 1.5236 1.5236 1.5421 1.5421 0.9818 0.9818 0.7507 0.7507 0.9679 0.7871 0.7100 0.7100 0.5721 0.5721 0.5763 0.3543 0.3543 0.3944 0.1273 0.3583 0.3473 0.3031 0.3031 0.2752 0.2181 0.2322 0.2500 0.2390 0.2451 0.1863 0.1893 0.1727 0.1634 0.1649 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.23127088 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401124.61213527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67813766 PAW double counting = 61682.06242130 -60060.95642246 entropy T*S EENTRO = 0.00116319 eigenvalues EBANDS = -2539.40943320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05564110 eV energy without entropy = -417.05680429 energy(sigma->0) = -417.05602883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10981 total energy-change (2. order) :-0.9090649E-01 (-0.1714743E-03) number of electron 674.0000008 magnetization 0.3252081 augmentation part 200.2078459 magnetization 0.1852629 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.012195 electrons x Angstroem Tr[quadrupol] -14413.277902 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.580293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38699E-01 rms(broyden)= 0.38698E-01 rms(prec ) = 0.42541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4624 23.7726 8.3278 2.3787 2.3787 2.3756 1.7024 1.7024 1.6362 1.6362 1.1665 1.1665 1.0296 1.0296 0.7507 0.7507 0.8725 0.8725 0.6193 0.6193 0.5768 0.5768 0.4915 0.3543 0.3543 0.3678 0.3678 0.1273 0.3216 0.2991 0.2991 0.2743 0.2181 0.2322 0.2390 0.2475 0.2444 0.1863 0.1893 0.1727 0.1634 0.1649 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.07192790 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401111.93906199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57454626 PAW double counting = 61688.59518114 -60067.52966456 entropy T*S EENTRO = 0.00119894 eigenvalues EBANDS = -2555.87003209 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14654759 eV energy without entropy = -417.14774654 energy(sigma->0) = -417.14694724 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11413 total energy-change (2. order) :-0.6547887E-01 (-0.2323289E-03) number of electron 674.0000008 magnetization -0.0249645 augmentation part 200.2063602 magnetization -0.0869988 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.010259 electrons x Angstroem Tr[quadrupol] -14412.873997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.763621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39221E-01 rms(broyden)= 0.39221E-01 rms(prec ) = 0.46470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4855 24.1126 9.1661 2.5196 2.4907 2.4907 1.6799 1.6799 1.7121 1.7121 1.3115 1.3115 0.9905 0.9905 0.9017 0.9017 0.7507 0.7507 0.6667 0.6667 0.5610 0.5610 0.5590 0.3543 0.3543 0.4143 0.3725 0.3600 0.1273 0.3111 0.2998 0.2998 0.2720 0.2181 0.2322 0.2477 0.2390 0.2434 0.1863 0.1893 0.1727 0.1634 0.1649 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.88860158 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401105.83040625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50233777 PAW double counting = 61692.52321789 -60071.49555217 entropy T*S EENTRO = 0.00077343 eigenvalues EBANDS = -2561.75035553 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.21202647 eV energy without entropy = -417.21279989 energy(sigma->0) = -417.21228428 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11446 total energy-change (2. order) :-0.2293321E-01 (-0.2036680E-03) number of electron 674.0000008 magnetization -0.1523637 augmentation part 200.2029280 magnetization -0.1347256 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.017046 electrons x Angstroem Tr[quadrupol] -14412.948098 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.811111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30144E-01 rms(broyden)= 0.30144E-01 rms(prec ) = 0.34708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5029 24.2666 10.0438 2.4764 2.4764 2.2904 2.0137 2.0137 1.6883 1.6883 1.4177 1.4177 1.0356 1.0356 0.9200 0.9200 0.7507 0.7507 0.7107 0.7107 0.5670 0.5670 0.5280 0.5280 0.3543 0.3543 0.3775 0.3651 0.1273 0.3446 0.3033 0.3033 0.2879 0.2697 0.2181 0.2322 0.2390 0.2471 0.2431 0.1863 0.1893 0.1727 0.1634 0.1649 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.84110606 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401108.18128642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.48789278 PAW double counting = 61691.22919834 -60070.20369983 entropy T*S EENTRO = 0.00081703 eigenvalues EBANDS = -2559.35834444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23495968 eV energy without entropy = -417.23577670 energy(sigma->0) = -417.23523202 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11188 total energy-change (2. order) :-0.1476744E-01 (-0.1308596E-03) number of electron 674.0000008 magnetization -0.1596580 augmentation part 200.1964355 magnetization -0.1119046 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.036469 electrons x Angstroem Tr[quadrupol] -14413.082415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000039 eV added-field ion interaction -1.300052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28331E-01 rms(broyden)= 0.28331E-01 rms(prec ) = 0.33981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4892 24.2608 8.4821 2.8327 2.0578 2.0578 1.7340 1.7340 1.9433 1.2555 1.2555 0.8774 0.8774 0.8606 0.8606 0.6522 0.6522 0.5279 0.5279 0.5212 0.5212 0.4111 0.1302 0.3811 0.3614 0.3454 0.1721 0.1665 0.1634 0.1649 0.1874 0.1894 0.3148 0.2989 0.2989 0.2751 0.2301 0.2573 0.2392 0.2428 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.35213472 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401112.17993827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49048485 PAW double counting = 61688.67235065 -60067.62192571 entropy T*S EENTRO = 0.00088096 eigenvalues EBANDS = -2554.91307114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24972712 eV energy without entropy = -417.25060808 energy(sigma->0) = -417.25002077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12193 total energy-change (2. order) : 0.2175492E-01 (-0.2134428E-03) number of electron 674.0000008 magnetization 0.0123525 augmentation part 200.1811943 magnetization 0.0686416 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.088415 electrons x Angstroem Tr[quadrupol] -14413.612603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000229 eV added-field ion interaction -5.526026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16680E-01 rms(broyden)= 0.16678E-01 rms(prec ) = 0.19907E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4907 23.9542 9.1854 2.8680 2.2094 2.2094 1.7066 1.7066 1.9229 1.2926 1.2926 0.8894 0.8894 0.9194 0.9194 0.7311 0.7311 0.5955 0.5955 0.5352 0.4823 0.4823 0.1306 0.3890 0.3598 0.3598 0.3330 0.1634 0.1649 0.1666 0.1721 0.1875 0.1894 0.3022 0.3022 0.2965 0.2723 0.2301 0.2538 0.2392 0.2431 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.12597111 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401128.85236036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.56701645 PAW double counting = 61683.49906831 -60062.39789326 entropy T*S EENTRO = 0.00112265 eigenvalues EBANDS = -2534.12025391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.22797220 eV energy without entropy = -417.22909485 energy(sigma->0) = -417.22834641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11190 total energy-change (2. order) :-0.2889288E-01 (-0.8921269E-04) number of electron 674.0000008 magnetization 0.0629121 augmentation part 200.1762806 magnetization 0.0781193 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.095544 electrons x Angstroem Tr[quadrupol] -14413.569596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000267 eV added-field ion interaction -7.111860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10589E-01 rms(broyden)= 0.10588E-01 rms(prec ) = 0.12476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4909 23.9476 9.7368 2.8800 2.2949 2.2949 1.7114 1.7114 1.9136 1.3525 1.3525 1.0177 1.0177 0.9141 0.9141 0.6961 0.6961 0.6163 0.6163 0.5355 0.5038 0.5038 0.1239 0.3966 0.3618 0.3618 0.3580 0.3580 0.1721 0.1666 0.1634 0.1649 0.1876 0.1892 0.3039 0.3039 0.2965 0.2727 0.2301 0.2392 0.2425 0.2506 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.54009810 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401130.89881922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.55278718 PAW double counting = 61682.98752342 -60061.86687822 entropy T*S EENTRO = 0.00110111 eigenvalues EBANDS = -2530.52203426 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25686507 eV energy without entropy = -417.25796618 energy(sigma->0) = -417.25723211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11134 total energy-change (2. order) :-0.2832058E-01 (-0.5597383E-04) number of electron 674.0000008 magnetization -0.0260651 augmentation part 200.1745801 magnetization -0.0265080 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.104000 electrons x Angstroem Tr[quadrupol] -14413.573296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000316 eV added-field ion interaction -8.051590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75576E-02 rms(broyden)= 0.75570E-02 rms(prec ) = 0.86233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4936 24.2073 10.1649 2.8630 2.3686 2.3686 1.7366 1.7366 1.8107 1.3892 1.3892 1.1098 1.1098 0.9217 0.9217 0.7189 0.7189 0.6290 0.6290 0.5560 0.5560 0.5636 0.1225 0.4093 0.3867 0.3867 0.3595 0.3595 0.1721 0.1666 0.1634 0.1649 0.1876 0.1892 0.3030 0.3030 0.3105 0.2923 0.2730 0.2301 0.2392 0.2420 0.2492 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.60031858 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401132.23107109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52836574 PAW double counting = 61680.88699613 -60059.74891174 entropy T*S EENTRO = 0.00115902 eigenvalues EBANDS = -2528.27139910 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28518565 eV energy without entropy = -417.28634467 energy(sigma->0) = -417.28557199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10644 total energy-change (2. order) :-0.2606795E-01 (-0.2955955E-04) number of electron 674.0000008 magnetization -0.0390622 augmentation part 200.1770919 magnetization -0.0247144 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.113287 electrons x Angstroem Tr[quadrupol] -14413.574424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000375 eV added-field ion interaction -9.108629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72771E-02 rms(broyden)= 0.72768E-02 rms(prec ) = 0.97942E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5100 24.1471 11.0235 2.7411 2.6010 2.6010 1.7585 1.7585 1.8563 1.3893 1.3893 1.2626 1.2626 0.9197 0.9197 0.8705 0.6463 0.6463 0.6556 0.6556 0.5333 0.5333 0.5315 0.4328 0.1225 0.3871 0.3671 0.3671 0.3536 0.1721 0.1666 0.1634 0.1649 0.1876 0.1892 0.3051 0.3051 0.2989 0.2789 0.2716 0.2302 0.2391 0.2417 0.2462 0.2477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.54322072 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401132.55855438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49663312 PAW double counting = 61677.81581025 -60056.66719484 entropy T*S EENTRO = 0.00120960 eigenvalues EBANDS = -2526.89173487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31125360 eV energy without entropy = -417.31246320 energy(sigma->0) = -417.31165680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10380 total energy-change (2. order) :-0.1829817E-01 (-0.2476631E-04) number of electron 674.0000008 magnetization -0.0890274 augmentation part 200.1777064 magnetization -0.0758222 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.122453 electrons x Angstroem Tr[quadrupol] -14413.631734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000439 eV added-field ion interaction -9.480196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74331E-02 rms(broyden)= 0.74328E-02 rms(prec ) = 0.10416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3450 18.5149 7.8336 2.2052 2.2052 2.3942 2.3942 2.1561 1.9595 1.0562 1.0562 0.9095 0.9095 0.7159 0.7159 0.7302 0.7302 0.6561 0.5559 0.5559 0.4062 0.3871 0.3871 0.3581 0.1601 0.1740 0.1685 0.1636 0.1650 0.1893 0.2078 0.3048 0.3048 0.3069 0.2970 0.2970 0.2395 0.2584 0.2451 0.2480 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.17159041 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401133.72069428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47720212 PAW double counting = 61676.03143931 -60054.87420852 entropy T*S EENTRO = 0.00125367 eigenvalues EBANDS = -2525.36549128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32955177 eV energy without entropy = -417.33080543 energy(sigma->0) = -417.32996965 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8949 total energy-change (2. order) :-0.1196402E-02 (-0.6565231E-05) number of electron 674.0000008 magnetization -0.0179868 augmentation part 200.1785093 magnetization 0.0063104 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.126759 electrons x Angstroem Tr[quadrupol] -14413.712061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000470 eV added-field ion interaction -9.813592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46537E-02 rms(broyden)= 0.46533E-02 rms(prec ) = 0.48732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3760 18.5378 9.0769 2.2564 2.2564 2.6692 2.6692 2.0468 2.0468 1.0590 1.0590 0.9064 0.9064 0.8852 0.8852 0.6886 0.6886 0.6499 0.5779 0.5271 0.5271 0.4084 0.1346 0.3834 0.3586 0.3382 0.3382 0.1729 0.1635 0.1671 0.1649 0.1897 0.2079 0.3230 0.3001 0.3001 0.2861 0.2746 0.2397 0.2535 0.2447 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.83816343 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401135.21587324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47712075 PAW double counting = 61676.48515871 -60055.33718817 entropy T*S EENTRO = 0.00127121 eigenvalues EBANDS = -2523.52875767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33074817 eV energy without entropy = -417.33201938 energy(sigma->0) = -417.33117190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9746 total energy-change (2. order) :-0.4516666E-02 (-0.1348263E-04) number of electron 674.0000008 magnetization -0.0042103 augmentation part 200.1769046 magnetization 0.0037179 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.133431 electrons x Angstroem Tr[quadrupol] -14413.805077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000521 eV added-field ion interaction -9.533921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22410E-02 rms(broyden)= 0.22405E-02 rms(prec ) = 0.27378E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3903 18.6311 9.9401 2.7697 2.7697 2.2309 2.2309 2.1467 2.1467 1.0883 1.0883 0.9209 0.9209 0.8857 0.8857 0.6702 0.6702 0.6826 0.5901 0.5901 0.5833 0.4735 0.3883 0.3883 0.1359 0.3692 0.3375 0.3375 0.1635 0.1670 0.1649 0.1727 0.1900 0.2078 0.3153 0.2996 0.2996 0.2806 0.2745 0.2396 0.2521 0.2443 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.11778341 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401137.05902822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47900141 PAW double counting = 61676.43920429 -60055.28659110 entropy T*S EENTRO = 0.00127686 eigenvalues EBANDS = -2521.97626830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33526483 eV energy without entropy = -417.33654170 energy(sigma->0) = -417.33569045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8060 total energy-change (2. order) :-0.1694076E-02 (-0.3574179E-05) number of electron 674.0000008 magnetization -0.0086406 augmentation part 200.1769890 magnetization -0.0045054 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.136906 electrons x Angstroem Tr[quadrupol] -14413.857144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000548 eV added-field ion interaction -9.373735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15558E-02 rms(broyden)= 0.15554E-02 rms(prec ) = 0.19856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3912 18.6330 10.2896 3.1072 2.2083 2.2083 2.6766 2.2143 2.2143 1.1606 1.1606 0.8925 0.8925 0.9021 0.9021 0.8667 0.6611 0.6611 0.6068 0.6068 0.5854 0.5854 0.4008 0.1470 0.3835 0.3704 0.3642 0.1635 0.1673 0.1649 0.1725 0.1902 0.2075 0.2898 0.2898 0.3234 0.3062 0.3062 0.2814 0.2739 0.2398 0.2538 0.2444 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.27794202 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401137.88913025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47910240 PAW double counting = 61676.30090038 -60055.14839004 entropy T*S EENTRO = 0.00128947 eigenvalues EBANDS = -2521.30802970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33695891 eV energy without entropy = -417.33824838 energy(sigma->0) = -417.33738873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7209 total energy-change (2. order) :-0.1098302E-02 (-0.1992164E-05) number of electron 674.0000008 magnetization -0.0061672 augmentation part 200.1774815 magnetization -0.0021407 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.139374 electrons x Angstroem Tr[quadrupol] -14413.906842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000568 eV added-field ion interaction -9.126881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11724E-02 rms(broyden)= 0.11719E-02 rms(prec ) = 0.12871E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 18.5125 10.5759 3.4093 2.2492 2.2492 2.5564 2.2118 2.2118 1.2885 1.2885 0.9912 0.9912 0.9091 0.9091 0.8574 0.6812 0.6812 0.6319 0.6042 0.5891 0.5891 0.4263 0.3891 0.3891 0.1499 0.3683 0.1635 0.1673 0.1649 0.1725 0.1902 0.2082 0.3121 0.3121 0.3200 0.3200 0.3106 0.2811 0.2774 0.2692 0.2398 0.2534 0.2444 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.52477655 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401138.46320973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47815666 PAW double counting = 61676.19698618 -60055.04617199 entropy T*S EENTRO = 0.00129420 eigenvalues EBANDS = -2520.97924589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33805721 eV energy without entropy = -417.33935141 energy(sigma->0) = -417.33848861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6808 total energy-change (2. order) :-0.6334046E-03 (-0.1187528E-05) number of electron 674.0000008 magnetization 0.0034987 augmentation part 200.1777186 magnetization 0.0061981 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.141144 electrons x Angstroem Tr[quadrupol] -14413.927787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000583 eV added-field ion interaction -9.242763 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10643E-02 rms(broyden)= 0.10638E-02 rms(prec ) = 0.12501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1801 11.7931 8.0456 2.8576 1.8125 1.8125 2.2412 2.0093 1.7616 1.7616 1.0321 1.0321 0.9005 0.7259 0.7259 0.6212 0.6212 0.6635 0.5740 0.4927 0.4927 0.1390 0.4050 0.3727 0.3542 0.3542 0.3350 0.1882 0.1724 0.1635 0.1648 0.1671 0.3090 0.2947 0.2826 0.2763 0.2622 0.2515 0.2417 0.2444 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.40887949 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401138.90648735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47792385 PAW double counting = 61676.22646591 -60055.07659534 entropy T*S EENTRO = 0.00129919 eigenvalues EBANDS = -2520.41953318 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33869062 eV energy without entropy = -417.33998980 energy(sigma->0) = -417.33912368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6658 total energy-change (2. order) :-0.3711421E-03 (-0.8348575E-06) number of electron 674.0000008 magnetization 0.0043125 augmentation part 200.1776276 magnetization 0.0045143 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.142430 electrons x Angstroem Tr[quadrupol] -14413.939458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000593 eV added-field ion interaction -9.326984 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71171E-03 rms(broyden)= 0.71095E-03 rms(prec ) = 0.86652E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1944 12.0829 8.0652 2.9322 2.3750 2.3750 1.8682 1.8682 1.8421 1.8421 1.0199 1.0199 0.9467 0.7769 0.7769 0.6194 0.6194 0.6115 0.6115 0.6021 0.4706 0.4706 0.4040 0.3606 0.3606 0.1457 0.1882 0.1635 0.1647 0.1721 0.1674 0.3353 0.3120 0.3086 0.2979 0.2794 0.2737 0.2400 0.2574 0.2508 0.2439 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.32464775 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401139.24147816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47846966 PAW double counting = 61676.34979581 -60055.20004423 entropy T*S EENTRO = 0.00128935 eigenvalues EBANDS = -2520.00109874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33906176 eV energy without entropy = -417.34035110 energy(sigma->0) = -417.33949154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5461 total energy-change (2. order) :-0.3431862E-03 (-0.4538996E-06) number of electron 674.0000008 magnetization -0.0016172 augmentation part 200.1775755 magnetization -0.0019839 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.143815 electrons x Angstroem Tr[quadrupol] -14413.930486 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000605 eV added-field ion interaction -9.846762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11893E-02 rms(broyden)= 0.11889E-02 rms(prec ) = 0.16600E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2078 12.5182 8.5028 3.1071 2.6127 2.2946 1.7959 1.7959 1.9446 1.6465 1.2176 0.9935 0.9935 0.9201 0.7395 0.7395 0.6102 0.6102 0.6528 0.5648 0.5129 0.5129 0.1278 0.4058 0.3617 0.3617 0.1880 0.1635 0.1648 0.1668 0.1720 0.3374 0.3317 0.3087 0.2978 0.2881 0.2734 0.2734 0.2511 0.2378 0.2474 0.2422 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.80485795 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401139.55197655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47884636 PAW double counting = 61676.50550277 -60055.35660008 entropy T*S EENTRO = 0.00128534 eigenvalues EBANDS = -2519.17067754 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33940494 eV energy without entropy = -417.34069028 energy(sigma->0) = -417.33983339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4102 total energy-change (2. order) :-0.2083031E-03 (-0.2111065E-06) number of electron 674.0000008 magnetization -0.0030340 augmentation part 200.1776143 magnetization -0.0022291 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.144712 electrons x Angstroem Tr[quadrupol] -14413.918843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000613 eV added-field ion interaction -10.339938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86443E-03 rms(broyden)= 0.86386E-03 rms(prec ) = 0.12199E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2006 12.5263 8.5174 3.3270 2.5197 2.3335 1.7909 1.7909 1.9538 1.6690 1.2501 0.9911 0.9911 0.9648 0.7865 0.7865 0.6216 0.6216 0.6149 0.6149 0.5525 0.5525 0.1244 0.4144 0.4055 0.3619 0.3619 0.1882 0.1634 0.1648 0.1667 0.1720 0.3376 0.3287 0.3061 0.2986 0.2835 0.2735 0.2735 0.2513 0.2383 0.2428 0.2428 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.31167486 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401139.74814454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47873351 PAW double counting = 61676.49103782 -60055.34251732 entropy T*S EENTRO = 0.00128996 eigenvalues EBANDS = -2518.48104434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33961325 eV energy without entropy = -417.34090321 energy(sigma->0) = -417.34004323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.8604726E-04 (-0.1246266E-06) number of electron 674.0000008 magnetization -0.0002209 augmentation part 200.1775958 magnetization 0.0008582 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.145319 electrons x Angstroem Tr[quadrupol] -14413.904925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000618 eV added-field ion interaction -10.816924 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52156E-03 rms(broyden)= 0.52061E-03 rms(prec ) = 0.70424E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2033 12.5784 8.7056 3.7211 2.4601 2.4601 1.6552 1.6552 1.9468 1.7607 1.2161 1.2161 0.9996 0.9996 0.8495 0.7666 0.6463 0.6463 0.6588 0.6588 0.5587 0.5587 0.4451 0.1253 0.4090 0.1885 0.1634 0.1648 0.1667 0.1719 0.3669 0.3546 0.3546 0.3389 0.3287 0.3094 0.2974 0.2370 0.2428 0.2428 0.2492 0.2473 0.2731 0.2731 0.2786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.83468367 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401139.91350606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47887582 PAW double counting = 61676.46375270 -60055.31516811 entropy T*S EENTRO = 0.00129239 eigenvalues EBANDS = -2517.83898652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33969929 eV energy without entropy = -417.34099168 energy(sigma->0) = -417.34013009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3928 total energy-change (2. order) :-0.5813131E-04 (-0.1235436E-06) number of electron 674.0000008 magnetization 0.0011087 augmentation part 200.1774788 magnetization 0.0015310 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.146040 electrons x Angstroem Tr[quadrupol] -14413.915498 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000624 eV added-field ion interaction -10.870621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26103E-03 rms(broyden)= 0.25915E-03 rms(prec ) = 0.34922E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1372 11.0499 5.7953 3.6857 2.2593 2.2593 1.5799 1.5799 1.5702 1.4689 1.3382 1.3382 0.9615 0.7826 0.7183 0.7183 0.6803 0.6803 0.6511 0.5565 0.5565 0.0782 0.4047 0.1717 0.1639 0.1652 0.1661 0.3828 0.3627 0.3336 0.3279 0.3203 0.3044 0.2342 0.2484 0.2442 0.2452 0.2854 0.2715 0.2701 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.78098067 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401140.16607440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47944510 PAW double counting = 61676.47760044 -60055.32879362 entropy T*S EENTRO = 0.00129304 eigenvalues EBANDS = -2517.53356546 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33975743 eV energy without entropy = -417.34105046 energy(sigma->0) = -417.34018844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3542 total energy-change (2. order) :-0.4243273E-04 (-0.8623119E-07) number of electron 674.0000008 magnetization -0.0003775 augmentation part 200.1774031 magnetization -0.0002418 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.147024 electrons x Angstroem Tr[quadrupol] -14413.882586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000632 eV added-field ion interaction -11.821155 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37672E-03 rms(broyden)= 0.37542E-03 rms(prec ) = 0.53066E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1475 11.1995 5.5655 3.8639 2.3888 2.3888 2.0292 1.6010 1.6010 1.4885 1.3564 1.3564 1.0125 0.7550 0.7550 0.7358 0.7175 0.7175 0.6623 0.5794 0.5668 0.0741 0.4631 0.4038 0.1717 0.1640 0.1652 0.1661 0.3827 0.3597 0.3326 0.3291 0.3194 0.3001 0.2344 0.2849 0.2695 0.2709 0.2763 0.2486 0.2440 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.83043794 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401140.42209552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47984119 PAW double counting = 61676.44648334 -60055.29753559 entropy T*S EENTRO = 0.00129185 eigenvalues EBANDS = -2516.32757987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33979986 eV energy without entropy = -417.34109171 energy(sigma->0) = -417.34023047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4026 total energy-change (2. order) :-0.6295306E-04 (-0.8980561E-07) number of electron 674.0000008 magnetization -0.0002221 augmentation part 200.1774409 magnetization 0.0001470 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.146677 electrons x Angstroem Tr[quadrupol] -14414.177006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000629 eV added-field ion interaction -6.104097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58454E-03 rms(broyden)= 0.58364E-03 rms(prec ) = 0.83888E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1532 11.4712 5.2674 3.8617 3.0319 2.2387 2.2387 1.5393 1.5393 1.4889 1.3970 1.3970 1.1307 0.8269 0.8269 0.6627 0.6627 0.7235 0.7235 0.0448 0.6073 0.6073 0.5650 0.4429 0.3957 0.3804 0.1716 0.1640 0.1652 0.1661 0.3529 0.3305 0.3279 0.3139 0.2995 0.2340 0.2432 0.2441 0.2485 0.2852 0.2691 0.2691 0.2762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.54749906 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401140.51977330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47980124 PAW double counting = 61676.40432752 -60055.25541797 entropy T*S EENTRO = 0.00129619 eigenvalues EBANDS = -2521.94695237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33986281 eV energy without entropy = -417.34115901 energy(sigma->0) = -417.34029488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2513 total energy-change (2. order) :-0.2770807E-04 (-0.1034795E-07) number of electron 674.0000008 magnetization 0.0004515 augmentation part 200.1774556 magnetization 0.0007152 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.146834 electrons x Angstroem Tr[quadrupol] -14414.311147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000631 eV added-field ion interaction -3.482041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16315E-03 rms(broyden)= 0.16013E-03 rms(prec ) = 0.22514E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1688 11.4785 5.6387 4.0681 3.5779 2.2328 2.2328 1.5149 1.5149 1.4968 1.4019 1.4019 1.2324 0.8111 0.8111 0.7421 0.7421 0.7177 0.7177 0.0425 0.6351 0.6351 0.5819 0.4555 0.4446 0.1716 0.1640 0.1652 0.1660 0.3956 0.3796 0.3509 0.3316 0.3276 0.3139 0.2993 0.2333 0.2435 0.2442 0.2485 0.2840 0.2683 0.2683 0.2760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.16955350 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401140.51886397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47973418 PAW double counting = 61676.37601574 -60055.22699205 entropy T*S EENTRO = 0.00129402 eigenvalues EBANDS = -2524.56998874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33989052 eV energy without entropy = -417.34118454 energy(sigma->0) = -417.34032186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2697 total energy-change (2. order) :-0.1630283E-04 (-0.1909026E-07) number of electron 674.0000008 magnetization -0.0001937 augmentation part 200.1774454 magnetization -0.0001446 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.147390 electrons x Angstroem Tr[quadrupol] -14414.359347 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000636 eV added-field ion interaction -2.615701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31817E-03 rms(broyden)= 0.31660E-03 rms(prec ) = 0.46245E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1659 11.5092 5.6126 4.2728 3.6639 2.2343 2.2343 1.4789 1.4789 1.5164 1.5164 1.4972 1.2386 0.8378 0.8378 0.7341 0.7341 0.7349 0.7121 0.7121 0.6888 0.0289 0.5812 0.5920 0.4489 0.3966 0.3791 0.3626 0.1716 0.1637 0.1654 0.1660 0.3404 0.3255 0.3128 0.2990 0.2350 0.2350 0.2877 0.2690 0.2777 0.2736 0.2426 0.2516 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.03588892 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401140.57108174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47980095 PAW double counting = 61676.36196230 -60055.21287074 entropy T*S EENTRO = 0.00129226 eigenvalues EBANDS = -2525.38425558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33990682 eV energy without entropy = -417.34119908 energy(sigma->0) = -417.34033757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2504 total energy-change (2. order) :-0.1329408E-04 (-0.1233592E-07) number of electron 674.0000008 magnetization 0.0005115 augmentation part 200.1774499 magnetization 0.0006818 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.147784 electrons x Angstroem Tr[quadrupol] -14414.362103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000639 eV added-field ion interaction -2.622690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43825E-03 rms(broyden)= 0.43713E-03 rms(prec ) = 0.64742E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1854 11.3965 5.5283 3.6540 3.2082 2.1118 2.1118 1.8082 1.5319 1.4421 1.4169 1.0878 0.9398 0.8819 0.8264 0.7135 0.7135 0.7037 0.0283 0.6050 0.6165 0.5344 0.5060 0.4467 0.4027 0.1737 0.1653 0.1663 0.3788 0.3476 0.2172 0.3250 0.3174 0.2965 0.2372 0.2450 0.2529 0.2502 0.2809 0.2744 0.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.02889612 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401140.60683936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47979928 PAW double counting = 61676.35326081 -60055.20423621 entropy T*S EENTRO = 0.00129120 eigenvalues EBANDS = -2525.34144877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33992012 eV energy without entropy = -417.34121132 energy(sigma->0) = -417.34035052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2501 total energy-change (2. order) : 0.7279014E-06 (-0.1159195E-07) number of electron 674.0000008 magnetization 0.0005115 augmentation part 200.1774499 magnetization 0.0006818 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.148039 electrons x Angstroem Tr[quadrupol] -14414.365254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000641 eV added-field ion interaction -2.627228 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.02435630 Ewald energy TEWEN = 351219.99872350 -Hartree energ DENC = -401140.65986636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47990596 PAW double counting = 61676.34946066 -60055.20044573 entropy T*S EENTRO = 0.00129225 eigenvalues EBANDS = -2525.28397928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33991939 eV energy without entropy = -417.34121164 energy(sigma->0) = -417.34035014 -------------------------------------------------------------------------------------------------------- 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 -73.8267 2 -73.8251 3 -73.8303 4 -73.8192 5 -73.8241 6 -73.8043 7 -73.8230 8 -73.8206 9 -73.8132 10 -73.8201 11 -73.8237 12 -73.8245 13 -73.8105 14 -73.8204 15 -73.8207 16 -73.8054 17 -74.3484 18 -74.3395 19 -74.3504 20 -74.3385 21 -74.3435 22 -74.3412 23 -74.3377 24 -74.3237 25 -74.3451 26 -74.3498 27 -74.3380 28 -74.3303 29 -74.3569 30 -74.3524 31 -74.3209 32 -74.3541 33 -74.3523 34 -74.3280 35 -74.3741 36 -74.3466 37 -74.3363 38 -74.3451 39 -74.3419 40 -74.3437 41 -74.3406 42 -74.3543 43 -74.3472 44 -74.3386 45 -74.3342 46 -74.3454 47 -74.3469 48 -74.3352 49 -73.9320 50 -73.8046 51 -74.0362 52 -73.8168 53 -73.8202 54 -73.8415 55 -73.8246 56 -73.8528 57 -73.8126 58 -73.8222 59 -73.8374 60 -73.8413 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.67740 E6 (eV) : -19.9150 E8 (eV) : -17.7624 % 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 386868.34738386072.33424************ -285.12493 142.64954 186.01986 Hartree397090.23093396424.83501************ -146.20654 109.54419 188.80645 E(xc) -2990.35947 -2991.06961 -3010.23948 -0.50509 0.13379 -0.10145 Local ************************801904.66723 407.11086 -245.51687 -375.62253 n-local 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-.353E+01 -.667E-04 -.381E-04 0.468E-02 ----------------------------------------------------------------------------------------------- -.401E+02 0.194E+02 0.542E+01 -.142E-13 -.114E-12 0.341E-11 0.401E+02 -.194E+02 -.437E+01 0.398E-03 0.457E-03 -.107E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05223 6.38740 0.00110 -0.004018 0.001905 -0.006835 9.66712 8.78592 29.05230 -0.001193 -0.001375 -0.015180 8.28198 6.38721 0.00190 0.001867 0.005437 -0.002136 6.89550 8.78749 29.05020 -0.001344 0.000382 -0.016420 12.43861 3.98522 0.00289 0.005190 -0.000488 0.008240 11.05240 1.58569 29.05117 0.002687 0.005484 -0.000751 9.66733 3.98560 29.05090 0.001014 0.000040 -0.010860 2.73718 1.58631 0.00241 0.003433 0.008802 0.008086 15.21037 8.78828 0.00005 -0.001080 -0.000106 -0.011394 13.82405 6.38751 0.00207 -0.004722 -0.002500 0.000629 12.43872 8.78698 29.05148 -0.000247 0.000217 -0.011454 5.50985 6.38728 0.00279 0.001896 0.001582 0.000641 8.28239 1.58485 29.05166 0.000104 0.001973 -0.004101 6.89612 3.98585 0.00272 -0.003432 0.001367 -0.003785 5.50992 1.58499 0.00247 -0.006952 -0.000538 0.004168 4.12334 3.98597 0.00059 -0.005191 -0.000435 0.005186 12.43855 7.18378 2.29568 -0.000167 -0.002863 -0.043665 11.05463 4.78534 2.29427 -0.001022 -0.004706 -0.040397 9.66733 7.18524 2.29982 0.003072 -0.003939 -0.037248 13.82888 4.78278 2.30431 -0.007483 -0.006233 -0.036089 11.05154 9.58585 2.29525 0.003584 -0.002151 -0.043066 4.12363 2.38936 2.30423 0.007506 -0.004570 -0.012513 8.28314 9.58729 2.29285 0.002971 0.000951 -0.046864 12.44806 2.38967 2.30405 0.010999 -0.001271 -0.024860 8.28090 4.78624 2.29521 0.005266 -0.011627 -0.049359 6.89625 7.18542 2.29637 0.004899 -0.003919 -0.045008 5.50670 4.78367 2.30148 0.013136 -0.002775 -0.066307 15.21070 7.18058 2.29591 -0.005461 0.008913 -0.065514 9.66900 2.38431 2.29540 0.001758 0.007008 -0.031615 13.82524 9.58701 2.29539 -0.005994 0.000497 -0.043295 6.89005 2.38751 2.29720 0.004187 -0.008241 -0.050835 16.59773 9.58697 2.29385 0.009728 0.011356 -0.052885 5.50334 3.18249 4.56001 -0.007348 0.002084 0.026392 4.12614 5.58041 4.55726 0.003948 0.004209 0.020122 2.75521 3.18747 4.58167 0.004292 0.005680 0.068135 12.43768 5.57932 4.54906 -0.010304 -0.002118 0.019132 6.89993 0.78178 4.54648 -0.005493 -0.000018 0.023290 11.05597 7.98119 4.54765 0.003242 0.002623 0.014815 4.12424 0.77660 4.54877 -0.004223 -0.005713 0.031831 13.82833 7.98355 4.54255 -0.001376 0.016857 0.000758 9.66747 5.57700 4.55161 0.000341 -0.003295 0.022992 8.28527 3.17546 4.54065 0.005890 -0.012228 -0.007883 6.89969 5.58275 4.54769 0.023502 0.022121 -0.033094 11.05663 3.17784 4.54550 0.015821 -0.004884 0.017092 8.28043 7.98118 4.54841 -0.002534 0.005326 0.013965 1.35175 0.78181 4.54458 0.014844 0.012038 0.025090 5.50801 7.98538 4.54123 0.001404 0.034643 -0.028300 9.66902 0.78067 4.55176 0.008317 0.006256 0.010346 6.91674 3.96812 6.80062 -0.031010 0.000853 -0.076706 5.51642 1.55580 6.83941 -0.022551 0.002305 0.033121 4.12312 3.98313 6.89201 -0.037307 0.060460 0.120167 8.28735 1.56943 6.85532 0.006574 -0.019139 0.021804 5.52650 6.40014 6.82324 -0.019385 0.040699 -0.040869 15.21189 8.77805 6.84542 0.002433 0.012737 0.030869 13.81228 6.38974 6.82999 0.004571 0.021647 0.014134 12.44128 8.77363 6.84327 -0.002975 0.009505 0.027092 2.73360 1.55657 6.84247 0.013637 0.020173 0.055102 12.42406 3.97419 6.84344 0.006673 0.008339 0.046842 11.05372 1.57204 6.84588 0.003427 0.004109 0.028070 9.67514 3.97309 6.85027 0.019911 0.009211 0.019273 9.66879 8.76791 6.84422 -0.003254 0.009662 0.027074 8.29010 6.37526 6.86314 0.037638 0.034965 0.008936 6.89905 8.77339 6.84274 0.009763 0.019037 0.026961 11.05047 6.37402 6.84660 -0.005103 0.006851 0.027368 7.59490 3.52397 9.45622 -0.486055 0.743516 -0.281975 7.56639 5.09134 9.18332 -0.333124 -0.450447 0.135213 5.36366 4.37908 9.37846 -0.236016 0.009004 -0.266807 4.16906 5.40106 9.32853 -0.075688 -0.164451 -0.160296 6.99397 4.32551 9.49346 1.035971 -0.649860 -0.533211 4.38694 4.45571 9.17974 -0.204947 -0.101473 0.253071 8.71776 4.30998 11.54850 -3.049592 -0.266632 1.059967 6.54847 5.49850 11.92858 -1.596415 2.665485 0.522660 7.21882 4.27018 11.86447 4.877510 -2.108309 -0.577059 ----------------------------------------------------------------------------------- total drift: 0.000375 0.000405 -0.010774 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.0173202920 eV energy without entropy= -455.0186125457 energy(sigma->0) = -455.01775104 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.791 5 0.375 0.214 7.202 7.791 6 0.375 0.213 7.204 7.792 7 0.375 0.214 7.202 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.214 7.204 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.203 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.213 7.204 7.792 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.213 7.203 7.791 17 0.366 0.274 7.197 7.837 18 0.366 0.273 7.198 7.837 19 0.366 0.274 7.197 7.837 20 0.365 0.273 7.198 7.837 21 0.366 0.274 7.197 7.837 22 0.366 0.274 7.198 7.837 23 0.366 0.274 7.198 7.837 24 0.365 0.273 7.200 7.837 25 0.366 0.274 7.197 7.837 26 0.366 0.274 7.197 7.837 27 0.365 0.274 7.198 7.838 28 0.365 0.274 7.199 7.838 29 0.366 0.274 7.195 7.835 30 0.366 0.274 7.196 7.835 31 0.365 0.273 7.200 7.838 32 0.366 0.274 7.196 7.835 33 0.366 0.276 7.196 7.838 34 0.366 0.274 7.200 7.839 35 0.366 0.275 7.191 7.832 36 0.366 0.274 7.198 7.838 37 0.366 0.273 7.199 7.838 38 0.366 0.273 7.198 7.837 39 0.366 0.274 7.199 7.838 40 0.366 0.274 7.199 7.840 41 0.365 0.273 7.199 7.837 42 0.367 0.275 7.197 7.839 43 0.367 0.275 7.199 7.841 44 0.366 0.274 7.199 7.838 45 0.366 0.273 7.200 7.838 46 0.366 0.274 7.198 7.838 47 0.367 0.275 7.199 7.840 48 0.366 0.274 7.199 7.839 49 0.372 0.225 7.214 7.811 50 0.375 0.213 7.210 7.798 51 0.352 0.227 7.180 7.760 52 0.376 0.216 7.206 7.798 53 0.376 0.216 7.218 7.810 54 0.376 0.216 7.202 7.794 55 0.377 0.216 7.211 7.804 56 0.376 0.217 7.200 7.794 57 0.374 0.213 7.207 7.794 58 0.375 0.214 7.206 7.795 59 0.376 0.215 7.202 7.793 60 0.377 0.218 7.204 7.799 61 0.377 0.216 7.200 7.793 62 0.378 0.218 7.208 7.804 63 0.377 0.217 7.200 7.794 64 0.377 0.217 7.200 7.793 65 1.125 0.589 0.333 2.047 66 1.116 0.596 0.329 2.041 67 1.147 0.719 0.344 2.210 68 1.166 0.618 0.347 2.130 69 0.148 0.640 0.000 0.788 70 0.147 0.639 0.000 0.786 71 0.156 0.615 0.000 0.771 72 0.154 0.631 0.000 0.785 73 0.523 0.695 0.107 1.325 -------------------------------------------------- tot 29.38 21.40 462.30 513.07 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): 6060.861 User time (sec): 4746.462 System time (sec): 1314.399 Elapsed time (sec): 6063.639 Maximum memory used (kb): 216628. Average memory used (kb): N/A Minor page faults: 197014 Major page faults: 0 Voluntary context switches: 3267