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 2024.09.21 12:19:43 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.664 0.665 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 4 2.77 11 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.79 25 2.80 19 2.80 4 0.164 0.915 1.000- 12 2.77 2 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 26 2.80 23 2.80 5 0.914 0.415 0.000- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.81 6 0.914 0.165 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.80 18 2.80 29 2.80 8 0.164 0.165 0.000- 16 2.77 5 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80 28 2.80 10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 16 2.77 9 2.77 12 2.77 28 2.79 17 2.79 20 2.81 11 0.664 0.915 1.000- 10 2.77 9 2.77 1 2.77 15 2.77 2 2.77 13 2.77 30 2.80 21 2.80 17 2.80 12 0.164 0.665 1.000- 4 2.77 9 2.77 3 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.80 14 0.414 0.415 1.000- 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 3 2.77 25 2.79 31 2.80 27 2.80 15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 16 2.77 14 2.77 13 2.77 31 2.79 21 2.79 22 2.81 16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80 22 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.78 30 2.78 10 2.79 1 2.80 11 2.80 18 0.748 0.498 0.079- 36 2.77 41 2.77 17 2.77 29 2.77 19 2.77 25 2.77 44 2.77 24 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 17 2.77 21 2.77 26 2.77 18 2.77 41 2.77 25 2.77 23 2.77 1 2.80 3 2.80 2 2.81 20 0.998 0.498 0.079- 24 2.76 36 2.76 34 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.78 35 2.79 16 2.80 5 2.81 10 2.81 21 0.497 0.998 0.079- 23 2.77 38 2.77 19 2.77 37 2.77 39 2.77 31 2.77 30 2.77 17 2.77 22 2.78 15 2.79 2 2.80 11 2.80 22 0.247 0.249 0.080- 33 2.76 24 2.76 20 2.76 39 2.76 27 2.76 31 2.76 23 2.77 21 2.78 35 2.78 16 2.81 8 2.81 15 2.81 23 0.248 0.998 0.079- 21 2.77 45 2.77 39 2.77 24 2.77 46 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 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.80 35 2.80 5 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 18 2.77 19 2.77 41 2.77 31 2.77 26 2.77 27 2.77 14 2.79 3 2.80 7 2.80 26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.77 32 2.78 27 2.78 3 2.79 12 2.79 4 2.80 27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 28 2.77 34 2.77 25 2.77 26 2.78 33 2.78 16 2.80 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 34 2.78 32 2.78 10 2.79 12 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 32 2.77 44 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.747 0.998 0.079- 40 2.76 37 2.77 29 2.77 48 2.77 21 2.77 31 2.77 32 2.78 28 2.78 17 2.78 13 2.80 9 2.80 11 2.80 31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78 33 2.78 15 2.79 14 2.80 13 2.80 32 0.998 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 46 2.77 30 2.78 26 2.78 24 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.330 0.332 0.157- 49 2.74 35 2.74 22 2.76 34 2.76 39 2.78 27 2.78 37 2.78 31 2.78 43 2.78 42 2.79 50 2.81 51 2.85 34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 40 2.78 43 2.78 36 2.78 53 2.78 28 2.78 47 2.78 55 2.80 51 2.84 35 0.082 0.332 0.158- 33 2.74 34 2.76 36 2.77 39 2.77 46 2.78 44 2.78 22 2.78 58 2.79 57 2.79 20 2.79 24 2.80 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.77 41 2.77 44 2.77 38 2.77 17 2.77 35 2.77 34 2.78 40 2.78 55 2.79 64 2.80 58 2.81 37 0.581 0.081 0.157- 42 2.76 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 39 2.77 48 2.77 33 2.78 50 2.80 56 2.81 52 2.81 38 0.581 0.831 0.157- 19 2.76 17 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.81 39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.77 38 2.77 23 2.77 21 2.77 37 2.77 35 2.77 33 2.78 50 2.79 61 2.80 57 2.81 40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78 36 2.78 55 2.79 54 2.81 56 2.81 41 0.582 0.580 0.157- 43 2.77 36 2.77 18 2.77 19 2.77 42 2.77 25 2.77 44 2.77 38 2.78 45 2.78 60 2.80 62 2.80 64 2.80 42 0.582 0.330 0.156- 29 2.75 49 2.75 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.78 43 2.78 33 2.79 60 2.82 52 2.83 43 0.331 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.76 41 2.77 49 2.77 34 2.78 47 2.78 33 2.78 42 2.78 53 2.79 62 2.82 44 0.832 0.331 0.157- 24 2.75 46 2.76 29 2.77 48 2.77 36 2.77 18 2.77 41 2.77 42 2.78 35 2.78 58 2.80 60 2.80 59 2.81 45 0.331 0.832 0.157- 19 2.76 43 2.76 39 2.76 26 2.77 23 2.77 46 2.77 47 2.77 38 2.78 41 2.78 63 2.80 61 2.81 62 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 45 2.77 23 2.77 48 2.77 32 2.77 35 2.78 57 2.80 59 2.80 63 2.80 47 0.080 0.833 0.156- 32 2.75 48 2.76 26 2.76 28 2.76 40 2.77 46 2.77 45 2.77 53 2.78 34 2.78 43 2.78 54 2.81 63 2.82 48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 30 2.77 32 2.77 37 2.77 59 2.80 54 2.80 52 2.80 49 0.416 0.414 0.233- 65 2.69 66 2.70 33 2.74 42 2.75 43 2.77 60 2.78 52 2.78 62 2.79 50 2.79 51 2.80 53 2.80 50 0.416 0.162 0.236- 56 2.76 61 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.81 51 2.81 51 0.162 0.416 0.238- 67 2.72 68 2.76 58 2.77 55 2.77 57 2.79 35 2.80 49 2.80 53 2.80 50 2.81 34 2.84 33 2.85 52 0.666 0.163 0.236- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.78 48 2.80 37 2.81 42 2.83 53 0.164 0.668 0.235- 63 2.74 54 2.75 62 2.78 47 2.78 34 2.78 43 2.79 55 2.80 49 2.80 51 2.80 54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.912 0.666 0.235- 56 2.74 64 2.76 54 2.77 51 2.77 36 2.79 58 2.79 40 2.79 34 2.80 53 2.80 56 0.665 0.914 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.77 35 2.79 58 2.79 51 2.79 46 2.80 39 2.81 58 0.913 0.414 0.236- 60 2.74 64 2.76 59 2.77 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80 36 2.81 59 0.915 0.164 0.236- 54 2.76 58 2.77 60 2.77 57 2.77 52 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.666 0.414 0.236- 58 2.74 59 2.77 64 2.77 49 2.78 62 2.78 52 2.78 41 2.80 44 2.80 42 2.82 61 0.415 0.914 0.236- 62 2.75 50 2.76 57 2.77 64 2.77 63 2.77 56 2.77 39 2.80 38 2.80 45 2.81 62 0.416 0.665 0.236- 66 2.73 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80 45 2.81 43 2.82 63 0.165 0.914 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 46 2.80 47 2.82 64 0.664 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 41 2.80 38 2.81 65 0.511 0.366 0.320- 69 0.99 66 1.57 49 2.69 66 0.421 0.529 0.315- 69 0.98 65 1.57 67 2.38 49 2.70 62 2.73 67 0.252 0.457 0.321- 70 0.99 68 1.56 66 2.38 51 2.72 68 0.093 0.565 0.319- 70 0.99 67 1.56 51 2.76 69 0.415 0.446 0.322- 66 0.98 65 0.99 70 0.159 0.464 0.318- 68 0.99 67 0.99 71 0.564 0.447 0.402- 72 0.306 0.574 0.412- 73 0.437 0.446 0.412- 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) 0.663866050 0.665098970 0.999899110 0.414113680 0.914858910 0.999776540 0.414121550 0.665184420 0.999949130 0.164018870 0.915094310 0.999678630 0.914158790 0.414890050 0.000129110 0.913979590 0.165122150 0.999878570 0.664179620 0.414919630 0.999770880 0.164019630 0.165225310 0.000159580 0.913862550 0.915213400 0.999737200 0.913863890 0.665008000 0.999974900 0.664048780 0.914969700 0.999762090 0.164006120 0.665140460 0.999936490 0.664287140 0.164858730 0.999846540 0.414126940 0.414898100 0.999888560 0.413996360 0.164855700 0.000076460 0.163949060 0.414881960 0.000063990 0.747560250 0.747896840 0.078901410 0.747676160 0.498134160 0.078919910 0.497678160 0.748075230 0.079102430 0.998089430 0.497770910 0.079434520 0.497454320 0.998041240 0.078914570 0.247442460 0.248674730 0.079637910 0.247783440 0.998282690 0.078807910 0.998396350 0.248730600 0.079417780 0.497739020 0.497997970 0.078741010 0.247645350 0.748243840 0.078779300 0.247507050 0.497928980 0.078980490 0.997580410 0.747796410 0.078742950 0.747809810 0.248200100 0.078941550 0.747385320 0.998375100 0.078879840 0.496981890 0.248251020 0.078922740 0.997503250 0.998742890 0.078695800 0.330024140 0.331585940 0.157186780 0.081296750 0.581150860 0.156942540 0.082233850 0.332108550 0.158338690 0.830884520 0.580961540 0.156766890 0.581024650 0.081419680 0.156692720 0.581352920 0.831109660 0.156651930 0.331192450 0.080636830 0.156861690 0.831118480 0.831674650 0.156333550 0.581516920 0.580477030 0.156773250 0.581927940 0.330282520 0.156189730 0.331375960 0.581897830 0.156155490 0.832038060 0.330695860 0.156646050 0.330739870 0.831530770 0.156563440 0.081160890 0.081748360 0.156682130 0.080180090 0.832544210 0.155992590 0.831307030 0.081414080 0.156730780 0.415683980 0.413625380 0.233470620 0.415509040 0.162136460 0.235866140 0.161962330 0.415929810 0.238209240 0.665588420 0.163075990 0.236202290 0.163954670 0.667631480 0.234502500 0.914438050 0.914685640 0.235900280 0.912144580 0.666332770 0.235341440 0.664657380 0.913939620 0.235902760 0.165044950 0.162740330 0.236300380 0.913115210 0.414183520 0.236221780 0.914861360 0.163843960 0.236046570 0.665784570 0.413875240 0.235898550 0.414932280 0.913623970 0.235989530 0.415539050 0.664980360 0.236111680 0.164913270 0.914337420 0.235802720 0.664445780 0.664097880 0.236055820 0.510704950 0.366474540 0.320443760 0.420723550 0.528928680 0.314956620 0.251954920 0.457023980 0.320873090 0.093145130 0.565305530 0.319448650 0.414881770 0.445872360 0.322043290 0.159497680 0.463865000 0.318146640 0.563911390 0.446968170 0.401912290 0.305846950 0.574334490 0.411857420 0.436717140 0.445905950 0.412421120 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) 0.66386605 0.66509897 0.99989911 0.41411368 0.91485891 0.99977654 0.41412155 0.66518442 0.99994913 0.16401887 0.91509431 0.99967863 0.91415879 0.41489005 0.00012911 0.91397959 0.16512215 0.99987857 0.66417962 0.41491963 0.99977088 0.16401963 0.16522531 0.00015958 0.91386255 0.91521340 0.99973720 0.91386389 0.66500800 0.99997490 0.66404878 0.91496970 0.99976209 0.16400612 0.66514046 0.99993649 0.66428714 0.16485873 0.99984654 0.41412694 0.41489810 0.99988856 0.41399636 0.16485570 0.00007646 0.16394906 0.41488196 0.00006399 0.74756025 0.74789684 0.07890141 0.74767616 0.49813416 0.07891991 0.49767816 0.74807523 0.07910243 0.99808943 0.49777091 0.07943452 0.49745432 0.99804124 0.07891457 0.24744246 0.24867473 0.07963791 0.24778344 0.99828269 0.07880791 0.99839635 0.24873060 0.07941778 0.49773902 0.49799797 0.07874101 0.24764535 0.74824384 0.07877930 0.24750705 0.49792898 0.07898049 0.99758041 0.74779641 0.07874295 0.74780981 0.24820010 0.07894155 0.74738532 0.99837510 0.07887984 0.49698189 0.24825102 0.07892274 0.99750325 0.99874289 0.07869580 0.33002414 0.33158594 0.15718678 0.08129675 0.58115086 0.15694254 0.08223385 0.33210855 0.15833869 0.83088452 0.58096154 0.15676689 0.58102465 0.08141968 0.15669272 0.58135292 0.83110966 0.15665193 0.33119245 0.08063683 0.15686169 0.83111848 0.83167465 0.15633355 0.58151692 0.58047703 0.15677325 0.58192794 0.33028252 0.15618973 0.33137596 0.58189783 0.15615549 0.83203806 0.33069586 0.15664605 0.33073987 0.83153077 0.15656344 0.08116089 0.08174836 0.15668213 0.08018009 0.83254421 0.15599259 0.83130703 0.08141408 0.15673078 0.41568398 0.41362538 0.23347062 0.41550904 0.16213646 0.23586614 0.16196233 0.41592981 0.23820924 0.66558842 0.16307599 0.23620229 0.16395467 0.66763148 0.23450250 0.91443805 0.91468564 0.23590028 0.91214458 0.66633277 0.23534144 0.66465738 0.91393962 0.23590276 0.16504495 0.16274033 0.23630038 0.91311521 0.41418352 0.23622178 0.91486136 0.16384396 0.23604657 0.66578457 0.41387524 0.23589855 0.41493228 0.91362397 0.23598953 0.41553905 0.66498036 0.23611168 0.16491327 0.91433742 0.23580272 0.66444578 0.66409788 0.23605582 0.51070495 0.36647454 0.32044376 0.42072355 0.52892868 0.31495662 0.25195492 0.45702398 0.32087309 0.09314513 0.56530553 0.31944865 0.41488177 0.44587236 0.32204329 0.15949768 0.46386500 0.31814664 0.56391139 0.44696817 0.40191229 0.30584695 0.57433449 0.41185742 0.43671714 0.44590595 0.41242112 position of ions in cartesian coordinates (Angst): 11.04715896 6.38597224 29.04947963 9.66271116 8.78405149 29.04591868 8.27874044 6.38679269 29.05093283 6.89124003 8.78631169 29.04307416 12.43510888 3.98358208 0.00375096 11.04854632 1.58542640 29.04888290 9.66377889 3.98386610 29.04575424 2.73438737 1.58641689 0.00463618 15.20534182 8.78745514 29.04477576 13.81835563 6.38509878 29.05168151 12.43433069 8.78511525 29.04549887 5.50549208 6.38637060 29.05056561 8.27877093 1.58289716 29.04795235 6.89135057 3.98365938 29.04917313 5.50380538 1.58286807 0.00222135 4.11756405 3.98350441 0.00185906 12.43405398 7.18095903 2.29227617 11.05079221 4.78285347 2.29281364 9.66462522 7.18267185 2.29811629 13.82508534 4.77936571 2.30776430 11.04781753 9.58272969 2.29265850 4.12188558 2.38765957 2.31367327 8.28108001 9.58504798 2.28955977 12.44794570 2.38819601 2.30727796 8.27900926 4.78154584 2.28761616 6.89347123 7.18429077 2.28872858 5.50433008 4.78088343 2.29457364 15.20544567 7.17999475 2.28767253 9.66677708 2.38310239 2.29344233 13.82062818 9.58593526 2.29164951 6.88615538 2.38359130 2.29289586 16.59569940 9.58946661 2.28630270 5.49707450 3.18373461 4.56665489 4.12290947 5.57994137 4.55955913 2.75274548 3.18875246 4.60012066 12.43246436 5.57812361 4.55445608 6.89310788 0.78175405 4.55230126 11.05261607 7.97992999 4.55111621 4.11890367 0.77423749 4.55721025 13.82487377 7.98535476 4.54186651 9.66506495 5.57347157 4.55464085 8.28268120 3.17121977 4.53768819 6.89965336 5.58711343 4.53669343 11.05791833 3.17518847 4.55094538 8.27642874 7.98397329 4.54854536 1.35299056 0.78490989 4.55199359 5.50411556 7.99370387 4.53196080 9.66793247 0.78170029 4.55340699 6.90155806 3.97143931 6.78288435 5.50550234 1.55675919 6.85247998 4.10134608 3.99356538 6.92055268 8.28331556 1.56578012 6.86224594 5.51873050 6.41028822 6.81286295 15.20879672 8.78238783 6.85347183 13.80663761 6.39781861 6.83723618 12.43536798 8.77522489 6.85354388 2.73197963 1.56255727 6.86509570 12.41962220 3.97679831 6.86281218 11.05123683 1.57315381 6.85772190 9.67578328 3.97383835 6.85342157 9.66494107 8.77219417 6.85606475 8.29332492 6.38483340 6.85961351 6.89696037 8.77904439 6.85063747 11.04803687 6.37636023 6.85799064 7.69366771 3.51871878 9.30966373 7.59660931 5.07852819 9.15024909 5.32688836 4.38813256 9.32213680 4.16643348 5.42780185 9.28075339 7.07142355 4.28105987 9.35613393 4.33974707 4.45381687 9.24292686 8.72977455 4.29158133 11.67652093 6.57468880 5.51449374 11.96545093 7.31369631 4.28138239 11.98182777 -------------------------------------------------------------------------------------------------------- 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 4697 (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) : 0.4217656E+04 (-0.2538135E+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] -14407.806358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010546 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64167966 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400888.91754756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.33295391 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00186464 eigenvalues EBANDS = 2462.88510192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4217.65554819 eV energy without entropy = 4217.65741282 energy(sigma->0) = 4217.65616973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4323078E+04 (-0.3929027E+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] -14407.806358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010546 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64167966 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400888.91754756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.33295391 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00486477 eigenvalues EBANDS = -1860.19018930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.42274316 eV energy without entropy = -105.41787839 energy(sigma->0) = -105.42112157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) :-0.3218681E+03 (-0.3006911E+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] -14407.806358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010546 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64167966 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400888.91754756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.33295391 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01133764 eigenvalues EBANDS = -2182.07447758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.29082903 eV energy without entropy = -427.30216667 energy(sigma->0) = -427.29460824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.8511570E+01 (-0.8414672E+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] -14407.806358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010546 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64167966 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400888.91754756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.33295391 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01221568 eigenvalues EBANDS = -2190.58692605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.80239947 eV energy without entropy = -435.81461515 energy(sigma->0) = -435.80647136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11280 total energy-change (2. order) :-0.2758387E+00 (-0.2751623E+00) number of electron 674.0000008 magnetization 69.8749430 augmentation part 188.3701888 magnetization 53.6286342 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14407.806358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010546 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99661E+01 rms(broyden)= 0.99657E+01 rms(prec ) = 0.10041E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64167966 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400888.91754756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.33295391 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01238749 eigenvalues EBANDS = -2190.86293660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.07823820 eV energy without entropy = -436.09062569 energy(sigma->0) = -436.08236737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.4752442E+02 (-0.1104166E+02) number of electron 674.0000009 magnetization 67.0417854 augmentation part 199.3735805 magnetization 50.4619874 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.769935 electrons x Angstroem Tr[quadrupol] -14395.175772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017342 eV added-field ion interaction 36.558326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71744E+01 rms(broyden)= 0.71737E+01 rms(prec ) = 0.76541E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9220 0.9220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.19320853 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400037.67839639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85919233 PAW double counting = 52086.55863489 -50378.34715624 entropy T*S EENTRO = 0.01906999 eigenvalues EBANDS = -2946.02167127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.55381698 eV energy without entropy = -388.57288696 energy(sigma->0) = -388.56017364 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11226 total energy-change (2. order) :-0.3831835E+03 (-0.4064856E+02) number of electron 674.0000008 magnetization 65.4414200 augmentation part 182.2525898 magnetization 47.9489063 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.190615 electrons x Angstroem Tr[quadrupol] -14407.490000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.121168 eV added-field ion interaction -238.533640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14481E+02 rms(broyden)= 0.14480E+02 rms(prec ) = 0.19361E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6209 1.0846 0.1572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1113.99741710 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400893.76534512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.01908071 PAW double counting = 56139.00567887 -54464.82021760 entropy T*S EENTRO = 0.01100831 eigenvalues EBANDS = -2155.04820911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -771.73728566 eV energy without entropy = -771.74829397 energy(sigma->0) = -771.74095510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10077 total energy-change (2. order) : 0.2735015E+03 (-0.1126177E+02) number of electron 674.0000008 magnetization 62.6973776 augmentation part 196.2391841 magnetization 50.1353066 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.542506 electrons x Angstroem Tr[quadrupol] -14410.776377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.189116 eV added-field ion interaction 97.966562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91094E+01 rms(broyden)= 0.91091E+01 rms(prec ) = 0.10351E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6361 1.4139 0.3329 0.1615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1451.42967138 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400604.81278172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.29021754 PAW double counting = 58115.88843817 -56466.32745858 entropy T*S EENTRO = -0.00344759 eigenvalues EBANDS = -2483.56377066 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.23583029 eV energy without entropy = -498.23238270 energy(sigma->0) = -498.23468109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10204 total energy-change (2. order) : 0.8648709E+02 (-0.6736175E+01) number of electron 674.0000009 magnetization 60.3742389 augmentation part 200.9572349 magnetization 48.2594429 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.131600 electrons x Angstroem Tr[quadrupol] -14388.527322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000507 eV added-field ion interaction -5.856051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54766E+01 rms(broyden)= 0.54764E+01 rms(prec ) = 0.71349E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7068 1.7021 0.6099 0.3925 0.1228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.79566740 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -399984.04892787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.59269314 PAW double counting = 60798.03461097 -59177.20264953 entropy T*S EENTRO = -0.00055808 eigenvalues EBANDS = -2889.78287479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.74873758 eV energy without entropy = -411.74817950 energy(sigma->0) = -411.74855155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) : 0.1345713E+02 (-0.4165096E+01) number of electron 674.0000009 magnetization 58.6966903 augmentation part 199.9968686 magnetization 44.0264514 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.291196 electrons x Angstroem Tr[quadrupol] -14412.017183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.153578 eV added-field ion interaction -88.283212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44784E+01 rms(broyden)= 0.44778E+01 rms(prec ) = 0.64289E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6911 1.8509 0.6577 0.4099 0.4099 0.1269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1265.21543585 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400591.26856439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.03351453 PAW double counting = 61265.12864553 -59637.20933552 entropy T*S EENTRO = -0.02367838 eigenvalues EBANDS = -2194.03092983 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.29161102 eV energy without entropy = -398.26793264 energy(sigma->0) = -398.28371823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10320 total energy-change (2. order) : 0.6005788E+01 (-0.2501767E+01) number of electron 674.0000009 magnetization 56.9094050 augmentation part 199.3334298 magnetization 41.0588719 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.580530 electrons x Angstroem Tr[quadrupol] -14425.584232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009859 eV added-field ion interaction -24.100751 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46890E+01 rms(broyden)= 0.46887E+01 rms(prec ) = 0.59658E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6780 2.1551 0.7411 0.4227 0.4227 0.1295 0.1967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.54161485 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400837.69348661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83988978 PAW double counting = 61718.30771846 -60091.62549299 entropy T*S EENTRO = -0.00785216 eigenvalues EBANDS = -2007.51151580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.28582329 eV energy without entropy = -392.27797113 energy(sigma->0) = -392.28320590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9982 total energy-change (2. order) : 0.1569810E+02 (-0.7927424E+00) number of electron 674.0000009 magnetization 55.9271909 augmentation part 200.3981746 magnetization 39.8680229 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.119339 electrons x Angstroem Tr[quadrupol] -14417.678578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000417 eV added-field ion interaction 5.310439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30013E+01 rms(broyden)= 0.30005E+01 rms(prec ) = 0.38202E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6388 2.0791 0.6281 0.6281 0.3777 0.3777 0.1282 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.96224767 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400646.86636286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11591784 PAW double counting = 62479.55218147 -60862.24697561 entropy T*S EENTRO = 0.01007785 eigenvalues EBANDS = -2201.97810597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.58771841 eV energy without entropy = -376.59779626 energy(sigma->0) = -376.59107770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10166 total energy-change (2. order) : 0.6781158E+00 (-0.3233278E+00) number of electron 674.0000009 magnetization 55.3142484 augmentation part 200.8249553 magnetization 39.3017452 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.302239 electrons x Angstroem Tr[quadrupol] -14412.821015 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002672 eV added-field ion interaction 9.842169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24723E+01 rms(broyden)= 0.24723E+01 rms(prec ) = 0.32101E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5969 2.0944 0.5679 0.4661 0.4661 0.4187 0.4187 0.1286 0.2151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.49172217 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400535.93945063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.66359704 PAW double counting = 62279.81478094 -60661.30479823 entropy T*S EENTRO = -0.00068577 eigenvalues EBANDS = -2316.49806927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.90960257 eV energy without entropy = -375.90891679 energy(sigma->0) = -375.90937398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10110 total energy-change (2. order) : 0.1509728E+01 (-0.1298258E+00) number of electron 674.0000009 magnetization 53.9640409 augmentation part 200.9137595 magnetization 38.2041426 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.315918 electrons x Angstroem Tr[quadrupol] -14409.886409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002920 eV added-field ion interaction 8.402468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16802E+01 rms(broyden)= 0.16801E+01 rms(prec ) = 0.20553E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6159 2.1354 0.7063 0.7063 0.6195 0.4109 0.4109 0.1284 0.2301 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.05177335 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400479.73244946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.14071336 PAW double counting = 62289.23693589 -60670.86288834 entropy T*S EENTRO = -0.01301035 eigenvalues EBANDS = -2368.08424988 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.39987426 eV energy without entropy = -374.38686390 energy(sigma->0) = -374.39553747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10454 total energy-change (2. order) :-0.2314279E+01 (-0.1225132E+00) number of electron 674.0000009 magnetization 52.2336848 augmentation part 201.0293086 magnetization 36.4259499 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.374661 electrons x Angstroem Tr[quadrupol] -14404.847300 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004107 eV added-field ion interaction 8.847021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11870E+01 rms(broyden)= 0.11869E+01 rms(prec ) = 0.12700E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6207 2.1129 0.8585 0.8585 0.5446 0.5446 0.3649 0.3649 0.1285 0.2326 0.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.49514027 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400379.38877928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.24855127 PAW double counting = 62366.91831469 -60749.36065126 entropy T*S EENTRO = -0.00709267 eigenvalues EBANDS = -2467.48293714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.71415295 eV energy without entropy = -376.70706028 energy(sigma->0) = -376.71178873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10451 total energy-change (2. order) :-0.5039933E+01 (-0.1046688E+00) number of electron 674.0000009 magnetization 49.4821554 augmentation part 201.0274536 magnetization 34.0387244 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.463820 electrons x Angstroem Tr[quadrupol] -14403.177865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006294 eV added-field ion interaction 26.174844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13160E+01 rms(broyden)= 0.13159E+01 rms(prec ) = 0.15732E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6455 1.9598 1.0779 1.0779 0.6739 0.6739 0.3651 0.3651 0.3547 0.1285 0.2386 0.1855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.82077558 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400343.45580555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.29353133 PAW double counting = 62317.22470654 -60698.45991743 entropy T*S EENTRO = -0.01239226 eigenvalues EBANDS = -2524.02828533 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.75408594 eV energy without entropy = -381.74169368 energy(sigma->0) = -381.74995518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11245 total energy-change (2. order) :-0.5181501E+01 (-0.1813392E+00) number of electron 674.0000009 magnetization 47.0298947 augmentation part 200.6568370 magnetization 32.1166244 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.556215 electrons x Angstroem Tr[quadrupol] -14403.719637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009051 eV added-field ion interaction 36.367637 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99866E+00 rms(broyden)= 0.99863E+00 rms(prec ) = 0.11186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6659 1.7651 1.7651 0.9755 0.6977 0.6977 0.5749 0.3662 0.3662 0.1285 0.2464 0.2244 0.1832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.01081173 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400365.29103334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.22636827 PAW double counting = 62176.60554944 -60554.70968648 entropy T*S EENTRO = -0.00357491 eigenvalues EBANDS = -2517.63732252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.93558662 eV energy without entropy = -386.93201172 energy(sigma->0) = -386.93439499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10743 total energy-change (2. order) :-0.3845409E+01 (-0.1004191E+00) number of electron 674.0000009 magnetization 44.7461924 augmentation part 200.4916193 magnetization 30.2684936 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.653049 electrons x Angstroem Tr[quadrupol] -14403.932062 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012477 eV added-field ion interaction 46.595912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68648E+00 rms(broyden)= 0.68646E+00 rms(prec ) = 0.73164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6712 1.9457 1.9457 0.6748 0.6748 0.8539 0.7253 0.3772 0.3772 0.3666 0.1285 0.2364 0.2364 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.23566136 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400370.59214796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.58195597 PAW double counting = 62150.48580046 -60527.55068139 entropy T*S EENTRO = -0.00899966 eigenvalues EBANDS = -2524.79588568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.78099572 eV energy without entropy = -390.77199606 energy(sigma->0) = -390.77799583 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10569 total energy-change (2. order) :-0.3342695E+01 (-0.5597362E-01) number of electron 674.0000009 magnetization 41.5233435 augmentation part 200.4827744 magnetization 27.7012872 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.709685 electrons x Angstroem Tr[quadrupol] -14403.126991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014734 eV added-field ion interaction 48.519540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66639E+00 rms(broyden)= 0.66639E+00 rms(prec ) = 0.75107E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7106 2.1204 2.1204 0.8969 0.8969 0.7114 0.7114 0.6406 0.3798 0.3798 0.1285 0.3146 0.2398 0.2250 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.15703102 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400355.96416220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.20029858 PAW double counting = 62183.02183715 -60560.38430141 entropy T*S EENTRO = -0.01283757 eigenvalues EBANDS = -2542.00485795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.12369119 eV energy without entropy = -394.11085362 energy(sigma->0) = -394.11941200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11527 total energy-change (2. order) :-0.3665029E+01 (-0.1049222E+00) number of electron 674.0000009 magnetization 38.0966285 augmentation part 200.4871271 magnetization 25.3949881 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.708053 electrons x Angstroem Tr[quadrupol] -14402.683914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014667 eV added-field ion interaction 48.407949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76063E+00 rms(broyden)= 0.76062E+00 rms(prec ) = 0.90931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7311 2.2877 2.2877 1.0738 1.0738 0.7037 0.7037 0.6208 0.3736 0.3736 0.3957 0.1285 0.3016 0.2343 0.2252 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.04550814 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400346.35274943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.74997649 PAW double counting = 62187.77995495 -60565.44628475 entropy T*S EENTRO = -0.01560498 eigenvalues EBANDS = -2552.41282216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.78872056 eV energy without entropy = -397.77311558 energy(sigma->0) = -397.78351890 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11940 total energy-change (2. order) :-0.2947630E+01 (-0.1130489E+00) number of electron 674.0000009 magnetization 35.1272546 augmentation part 200.4257993 magnetization 23.7413725 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.681533 electrons x Angstroem Tr[quadrupol] -14402.923483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013589 eV added-field ion interaction 42.527976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75702E+00 rms(broyden)= 0.75701E+00 rms(prec ) = 0.90629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7499 2.4754 2.4754 1.2172 1.2172 0.6794 0.6794 0.5923 0.5923 0.3738 0.3738 0.1285 0.3262 0.1827 0.2337 0.2337 0.2173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.16661272 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400355.75594861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.77157398 PAW double counting = 62156.14809718 -60533.76262897 entropy T*S EENTRO = -0.01654812 eigenvalues EBANDS = -2538.15080992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.73635056 eV energy without entropy = -400.71980244 energy(sigma->0) = -400.73083452 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11631 total energy-change (2. order) :-0.2448497E+01 (-0.7825217E-01) number of electron 674.0000009 magnetization 29.1363500 augmentation part 200.3181764 magnetization 18.8864577 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.602105 electrons x Angstroem Tr[quadrupol] -14403.799619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010606 eV added-field ion interaction 35.775176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66579E+00 rms(broyden)= 0.66578E+00 rms(prec ) = 0.79621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8313 3.7642 2.4400 1.3863 1.3863 0.6820 0.6820 0.6816 0.6816 0.3756 0.3756 0.4119 0.1285 0.2956 0.2389 0.2247 0.1827 0.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.41679510 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400376.61460203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.94233891 PAW double counting = 62092.63161558 -60469.87392685 entropy T*S EENTRO = -0.01805413 eigenvalues EBANDS = -2511.53231491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.18484715 eV energy without entropy = -403.16679302 energy(sigma->0) = -403.17882911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13024 total energy-change (2. order) :-0.4304589E+01 (-0.2207463E+00) number of electron 674.0000009 magnetization 26.1430639 augmentation part 200.0791330 magnetization 18.3667682 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.352535 electrons x Angstroem Tr[quadrupol] -14406.087141 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003636 eV added-field ion interaction 16.739195 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63588E+00 rms(broyden)= 0.63586E+00 rms(prec ) = 0.75906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8487 4.4002 2.5180 1.4266 1.4266 0.6873 0.6873 0.6711 0.6711 0.5038 0.3757 0.3757 0.1285 0.2941 0.2785 0.2295 0.2295 0.1826 0.1915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.38778410 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400428.99656635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.69453756 PAW double counting = 61944.57011158 -60320.95586701 entropy T*S EENTRO = -0.02319976 eigenvalues EBANDS = -2442.02953778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.48943647 eV energy without entropy = -407.46623671 energy(sigma->0) = -407.48170322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11675 total energy-change (2. order) :-0.1987139E+01 (-0.5369858E-01) number of electron 674.0000009 magnetization 24.9916102 augmentation part 199.9785312 magnetization 18.6135000 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.175991 electrons x Angstroem Tr[quadrupol] -14407.610660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000906 eV added-field ion interaction 7.306267 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62741E+00 rms(broyden)= 0.62740E+00 rms(prec ) = 0.75516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8049 4.4040 2.5201 1.4272 1.4272 0.6873 0.6873 0.6704 0.6704 0.5040 0.3757 0.3757 0.1285 0.2933 0.2784 0.2294 0.2294 0.1826 0.1915 0.0101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.95758661 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400458.80694746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.09328792 PAW double counting = 61864.94594371 -60240.96444010 entropy T*S EENTRO = -0.02235460 eigenvalues EBANDS = -2403.54295249 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.47657523 eV energy without entropy = -409.45422063 energy(sigma->0) = -409.46912370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10667 total energy-change (2. order) :-0.5199000E+00 (-0.9294768E-02) number of electron 674.0000009 magnetization 24.1650982 augmentation part 199.9562487 magnetization 18.3131333 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.134414 electrons x Angstroem Tr[quadrupol] -14408.683537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000529 eV added-field ion interaction 10.793718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58750E+00 rms(broyden)= 0.58750E+00 rms(prec ) = 0.69672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7817 4.3926 2.5137 1.4246 1.4246 0.6876 0.6876 0.6728 0.6728 0.5146 0.3758 0.3758 0.2103 0.1285 0.2896 0.2896 0.2295 0.2295 0.1825 0.1927 0.1400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.44541468 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400471.24533164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.64594198 PAW double counting = 61835.80323437 -60211.73622381 entropy T*S EENTRO = -0.02335000 eigenvalues EBANDS = -2394.74946201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.99647524 eV energy without entropy = -409.97312524 energy(sigma->0) = -409.98869191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10668 total energy-change (2. order) :-0.4589397E+00 (-0.4240655E-02) number of electron 674.0000009 magnetization 23.1243668 augmentation part 199.9440473 magnetization 17.6846449 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.116189 electrons x Angstroem Tr[quadrupol] -14409.311185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000395 eV added-field ion interaction 11.756885 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57481E+00 rms(broyden)= 0.57481E+00 rms(prec ) = 0.67057E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7764 4.3724 2.5023 1.4191 1.4191 0.6237 0.6886 0.6886 0.6724 0.6724 0.5314 0.3760 0.3760 0.1285 0.2853 0.2853 0.2171 0.2171 0.2282 0.2282 0.1826 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.40871566 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400479.27961746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.22375414 PAW double counting = 61819.38279074 -60195.30524240 entropy T*S EENTRO = -0.02284564 eigenvalues EBANDS = -2387.72627114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.45541492 eV energy without entropy = -410.43256928 energy(sigma->0) = -410.44779971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11019 total energy-change (2. order) :-0.5360533E+00 (-0.4337480E-02) number of electron 674.0000009 magnetization 23.9481744 augmentation part 199.9319469 magnetization 19.0149419 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.004724 electrons x Angstroem Tr[quadrupol] -14409.516998 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.266586 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62392E+00 rms(broyden)= 0.62392E+00 rms(prec ) = 0.75034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7846 4.3395 2.4843 1.4106 1.4106 1.2082 0.6903 0.6903 0.6658 0.6658 0.4911 0.3745 0.3745 0.3905 0.3905 0.1285 0.2967 0.2616 0.2296 0.2296 0.1826 0.1906 0.1555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.91881081 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400487.67604465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.79551381 PAW double counting = 61800.83011092 -60176.75481946 entropy T*S EENTRO = -0.01860103 eigenvalues EBANDS = -2367.94973979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.99146821 eV energy without entropy = -410.97286718 energy(sigma->0) = -410.98526786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10283 total energy-change (2. order) : 0.5078327E+00 (-0.1398587E-02) number of electron 674.0000009 magnetization 26.5669006 augmentation part 199.9457315 magnetization 21.2067809 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.067005 electrons x Angstroem Tr[quadrupol] -14409.083749 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction 5.780470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62633E+00 rms(broyden)= 0.62633E+00 rms(prec ) = 0.75560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8801 4.4730 2.9588 2.4907 1.4070 1.4070 0.7705 0.7705 0.6844 0.6844 0.6632 0.6632 0.5095 0.3753 0.3753 0.1285 0.3147 0.3147 0.2428 0.2428 0.2245 0.1827 0.1900 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.43256437 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400480.39177735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.28360647 PAW double counting = 61813.89473403 -60189.85169334 entropy T*S EENTRO = -0.02006034 eigenvalues EBANDS = -2380.69431051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.48363549 eV energy without entropy = -410.46357514 energy(sigma->0) = -410.47694871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13217 total energy-change (2. order) : 0.5345157E+00 (-0.1080032E-01) number of electron 674.0000009 magnetization 30.3197900 augmentation part 199.9847071 magnetization 23.5894351 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 0.148409 electrons x Angstroem Tr[quadrupol] -14407.829506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000644 eV added-field ion interaction 15.459945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75539E+00 rms(broyden)= 0.75539E+00 rms(prec ) = 0.96241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0247 5.9763 4.9444 2.5508 1.4307 1.4307 0.9659 0.9659 0.6843 0.6843 0.6546 0.6546 0.5925 0.3753 0.3753 0.1285 0.3226 0.3226 0.2833 0.2473 0.2370 0.2253 0.1827 0.1901 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.11152590 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400458.94501734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.05608051 PAW double counting = 61832.26993555 -60208.27048284 entropy T*S EENTRO = -0.01997435 eigenvalues EBANDS = -2412.01448843 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.94911982 eV energy without entropy = -409.92914547 energy(sigma->0) = -409.94246170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14258 total energy-change (2. order) : 0.1109169E+01 (-0.1363042E-01) number of electron 674.0000009 magnetization 32.4870102 augmentation part 199.9997724 magnetization 23.8473192 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.160042 electrons x Angstroem Tr[quadrupol] -14406.029915 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000749 eV added-field ion interaction 10.941740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85415E+00 rms(broyden)= 0.85415E+00 rms(prec ) = 0.11177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0764 7.9037 4.9742 2.5759 1.4434 1.4434 0.9955 0.9955 0.6838 0.6838 0.6693 0.6693 0.5890 0.3753 0.3753 0.3362 0.3362 0.1285 0.2950 0.2513 0.2358 0.2256 0.1913 0.1830 0.1830 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.59321635 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400442.19152895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.62199935 PAW double counting = 61849.41843362 -60225.36409812 entropy T*S EENTRO = -0.02286370 eigenvalues EBANDS = -2424.75841034 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.83995061 eV energy without entropy = -408.81708691 energy(sigma->0) = -408.83232937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11821 total energy-change (2. order) : 0.5159686E+00 (-0.3394886E-02) number of electron 674.0000009 magnetization 25.7190348 augmentation part 199.9860258 magnetization 16.2078536 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.193266 electrons x Angstroem Tr[quadrupol] -14405.365359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001093 eV added-field ion interaction 9.753371 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83456E+00 rms(broyden)= 0.83455E+00 rms(prec ) = 0.10864E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9870 5.5454 5.4998 2.5236 1.4364 1.4364 1.0070 1.0070 0.5978 0.6849 0.6849 0.6417 0.6417 0.6311 0.3753 0.3753 0.3475 0.3475 0.1285 0.2988 0.2488 0.2374 0.2253 0.1827 0.1895 0.1982 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.40450394 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400436.00240993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.26907169 PAW double counting = 61865.01050562 -60240.89917671 entropy T*S EENTRO = -0.01436792 eigenvalues EBANDS = -2429.95540984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.32398199 eV energy without entropy = -408.30961406 energy(sigma->0) = -408.31919268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15052 total energy-change (2. order) :-0.2072407E+01 (-0.3183741E-01) number of electron 674.0000009 magnetization 24.4978794 augmentation part 199.9720097 magnetization 18.2815558 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.031320 electrons x Angstroem Tr[quadrupol] -14407.352920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -1.300248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10447E+01 rms(broyden)= 0.10447E+01 rms(prec ) = 0.13645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9649 5.9548 5.4904 2.5175 1.4378 1.4378 0.9992 0.9992 0.6849 0.6849 0.6448 0.6448 0.6355 0.3753 0.3753 0.3054 0.3054 0.3440 0.3440 0.1285 0.2986 0.2479 0.2379 0.2252 0.1827 0.1892 0.1942 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.35194897 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400463.54383859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.26391941 PAW double counting = 61791.87684913 -60167.78681030 entropy T*S EENTRO = -0.02177695 eigenvalues EBANDS = -2391.39998222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.39638937 eV energy without entropy = -410.37461243 energy(sigma->0) = -410.38913039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10626 total energy-change (2. order) : 0.7791562E+00 (-0.1081271E-02) number of electron 674.0000009 magnetization 21.7607147 augmentation part 199.9575364 magnetization 16.0646258 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.061986 electrons x Angstroem Tr[quadrupol] -14407.704435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000112 eV added-field ion interaction -2.388429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10461E+01 rms(broyden)= 0.10461E+01 rms(prec ) = 0.13719E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9289 5.5472 4.1262 2.5180 1.7706 1.4333 1.4333 1.0079 1.0079 0.6848 0.6848 0.6443 0.6443 0.6286 0.3753 0.3753 0.2918 0.2918 0.3395 0.3395 0.1285 0.2978 0.2470 0.2383 0.2252 0.1683 0.1827 0.1909 0.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.26368447 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400468.81528475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.01548354 PAW double counting = 61777.59104853 -60153.44140383 entropy T*S EENTRO = -0.01203952 eigenvalues EBANDS = -2385.08202277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.61723314 eV energy without entropy = -409.60519362 energy(sigma->0) = -409.61321997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11789 total energy-change (2. order) :-0.1961057E+00 (-0.2898682E-02) number of electron 674.0000009 magnetization 6.4736408 augmentation part 199.9382192 magnetization 1.7031090 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.114122 electrons x Angstroem Tr[quadrupol] -14408.559904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000381 eV added-field ion interaction -4.056803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10328E+01 rms(broyden)= 0.10328E+01 rms(prec ) = 0.13641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1002 7.9708 4.3928 4.3928 2.3453 1.4190 1.4190 0.9261 0.9261 0.6832 0.6832 0.7318 0.6504 0.6504 0.5846 0.5846 0.3752 0.3752 0.3478 0.3478 0.1285 0.2991 0.2512 0.2249 0.2385 0.2385 0.1902 0.1827 0.1682 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.59504123 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400479.36155343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.74661767 PAW double counting = 61752.11486850 -60127.83210883 entropy T*S EENTRO = 0.00148406 eigenvalues EBANDS = -2372.94098927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.81333888 eV energy without entropy = -409.81482294 energy(sigma->0) = -409.81383357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17074 total energy-change (2. order) :-0.1818765E+01 (-0.9038092E-01) number of electron 674.0000009 magnetization 7.4017086 augmentation part 199.9009049 magnetization 6.6599104 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.419228 electrons x Angstroem Tr[quadrupol] -14414.236650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005142 eV added-field ion interaction -12.401014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74858E+00 rms(broyden)= 0.74856E+00 rms(prec ) = 0.97849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1133 10.0898 3.7442 3.7442 2.2506 1.5050 1.5050 0.7803 0.7803 0.8134 0.8134 0.6881 0.6881 0.7233 0.6575 0.6575 0.3752 0.3752 0.4583 0.3629 0.1285 0.3024 0.2956 0.2422 0.2422 0.2248 0.2321 0.1903 0.1827 0.1681 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.24607023 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400547.97227052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.68819957 PAW double counting = 61639.43982395 -60015.10411913 entropy T*S EENTRO = 0.00362894 eigenvalues EBANDS = -2295.79673811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.63210389 eV energy without entropy = -411.63573283 energy(sigma->0) = -411.63331353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15734 total energy-change (2. order) :-0.1511205E+01 (-0.2811566E-01) number of electron 674.0000009 magnetization 8.3491109 augmentation part 199.8838772 magnetization 7.3162314 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.481643 electrons x Angstroem Tr[quadrupol] -14415.541195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006787 eV added-field ion interaction -12.810248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55675E+00 rms(broyden)= 0.55674E+00 rms(prec ) = 0.70261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1239 10.9167 3.6921 3.6921 2.2098 1.5504 1.5504 0.9129 0.9129 0.9037 0.9037 0.6864 0.6864 0.6243 0.6243 0.6178 0.5461 0.3752 0.3752 0.3735 0.1285 0.3141 0.3141 0.2831 0.2434 0.2401 0.2254 0.2197 0.1902 0.1827 0.1681 0.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.83519122 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400566.18206364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11366707 PAW double counting = 61665.67139610 -60041.77832953 entropy T*S EENTRO = 0.00444654 eigenvalues EBANDS = -2276.67091765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.14330871 eV energy without entropy = -413.14775525 energy(sigma->0) = -413.14479089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14882 total energy-change (2. order) :-0.8742942E+00 (-0.1264793E-01) number of electron 674.0000009 magnetization 5.5409975 augmentation part 199.8778133 magnetization 4.3799777 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.499127 electrons x Angstroem Tr[quadrupol] -14416.122586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007288 eV added-field ion interaction -11.786080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46381E+00 rms(broyden)= 0.46380E+00 rms(prec ) = 0.54902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1916 13.1679 3.7715 3.7715 2.1248 1.6183 1.6183 1.0193 1.0193 1.0418 1.0418 0.6853 0.6853 0.6131 0.6131 0.5882 0.5882 0.4876 0.3752 0.3752 0.3535 0.1285 0.3173 0.2942 0.2449 0.2248 0.2387 0.2344 0.1902 0.1827 0.1783 0.1680 0.1705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.85885708 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400571.62234039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19922663 PAW double counting = 61688.95574688 -60065.37930525 entropy T*S EENTRO = 0.01041905 eigenvalues EBANDS = -2271.90350807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01760287 eV energy without entropy = -414.02802192 energy(sigma->0) = -414.02107589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15070 total energy-change (2. order) :-0.1064631E+01 (-0.1633034E-01) number of electron 674.0000009 magnetization 3.2388260 augmentation part 199.9199551 magnetization 2.4904921 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.567131 electrons x Angstroem Tr[quadrupol] -14418.046155 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009410 eV added-field ion interaction -11.699764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26843E+00 rms(broyden)= 0.26842E+00 rms(prec ) = 0.28592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2432 15.5461 3.6516 3.6516 1.9845 1.7514 1.7514 1.0292 1.0292 1.0985 1.0985 0.6850 0.6850 0.6418 0.6418 0.6039 0.5685 0.5685 0.3752 0.3752 0.3682 0.3682 0.1285 0.3025 0.2986 0.2445 0.2397 0.2246 0.2295 0.1902 0.1827 0.1784 0.1681 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.94305212 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400585.29782700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.99015161 PAW double counting = 61694.55691843 -60071.49733551 entropy T*S EENTRO = 0.00521948 eigenvalues EBANDS = -2257.64571431 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.08223401 eV energy without entropy = -415.08745348 energy(sigma->0) = -415.08397383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13414 total energy-change (2. order) :-0.8802484E+00 (-0.5906266E-02) number of electron 674.0000009 magnetization 3.2143425 augmentation part 199.9612126 magnetization 2.9442209 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.624644 electrons x Angstroem Tr[quadrupol] -14419.295106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011415 eV added-field ion interaction -12.886254 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27118E+00 rms(broyden)= 0.27118E+00 rms(prec ) = 0.31927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2444 16.0916 3.7026 3.7026 1.8829 1.8516 1.8516 1.1286 1.1286 1.0132 1.0132 0.6860 0.6860 0.6808 0.6808 0.6339 0.5735 0.5735 0.3753 0.3753 0.4546 0.3665 0.1285 0.3115 0.3115 0.2832 0.2439 0.2398 0.2247 0.2299 0.1902 0.1827 0.1784 0.1681 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.75455650 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400591.54401632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.01887691 PAW double counting = 61694.39995177 -60071.72040762 entropy T*S EENTRO = 0.00549351 eigenvalues EBANDS = -2249.74023834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96248241 eV energy without entropy = -415.96797592 energy(sigma->0) = -415.96431358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11977 total energy-change (2. order) :-0.3118085E+00 (-0.2942405E-02) number of electron 674.0000009 magnetization 3.3842307 augmentation part 199.9860545 magnetization 3.1170203 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.635365 electrons x Angstroem Tr[quadrupol] -14419.388778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011810 eV added-field ion interaction -13.107422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25473E+00 rms(broyden)= 0.25473E+00 rms(prec ) = 0.31258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 16.5610 3.8207 3.8207 2.0115 2.0115 1.6866 1.2498 1.2498 1.0243 1.0243 0.6869 0.6869 0.7388 0.7388 0.6245 0.6245 0.6322 0.5566 0.3752 0.3752 0.3996 0.3529 0.1285 0.3113 0.2911 0.2577 0.2438 0.2402 0.2246 0.2283 0.1902 0.1827 0.1784 0.1681 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.53299377 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400586.43403798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.65319775 PAW double counting = 61707.06303428 -60084.58856174 entropy T*S EENTRO = 0.00449386 eigenvalues EBANDS = -2254.36871205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.27429092 eV energy without entropy = -416.27878478 energy(sigma->0) = -416.27578888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12315 total energy-change (2. order) :-0.3185120E+00 (-0.4152366E-02) number of electron 674.0000009 magnetization 2.9573207 augmentation part 200.0101993 magnetization 2.6349184 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.632432 electrons x Angstroem Tr[quadrupol] -14418.146285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011701 eV added-field ion interaction -35.690182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22552E+00 rms(broyden)= 0.22552E+00 rms(prec ) = 0.26750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2800 17.6869 3.7864 3.7864 2.2097 2.2097 1.4124 1.4124 1.4676 1.0412 1.0412 0.6859 0.6859 0.7697 0.7697 0.6380 0.6380 0.5998 0.5998 0.4639 0.3752 0.3752 0.3587 0.1285 0.3187 0.2978 0.2978 0.2439 0.2400 0.2247 0.2291 0.1827 0.1902 0.2037 0.1784 0.1681 0.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.95034234 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400572.18901562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.24954411 PAW double counting = 61729.81494047 -60107.56089281 entropy T*S EENTRO = 0.00320690 eigenvalues EBANDS = -2245.72422953 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59280296 eV energy without entropy = -416.59600986 energy(sigma->0) = -416.59387193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11846 total energy-change (2. order) :-0.2332511E+00 (-0.2470574E-02) number of electron 674.0000009 magnetization 1.8950830 augmentation part 200.0434557 magnetization 1.6274566 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.605708 electrons x Angstroem Tr[quadrupol] -14417.232391 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010733 eV added-field ion interaction -43.218112 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18254E+00 rms(broyden)= 0.18253E+00 rms(prec ) = 0.21161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2996 19.1955 3.6166 3.6166 2.3130 2.3130 1.5242 1.5242 1.3988 1.0396 1.0396 0.8237 0.8237 0.6855 0.6855 0.6045 0.6045 0.6088 0.6088 0.5840 0.3752 0.3752 0.3808 0.3521 0.1285 0.3076 0.2950 0.2671 0.2415 0.2415 0.2246 0.2282 0.1902 0.1827 0.1785 0.1681 0.1754 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.42337978 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400553.48186415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89190028 PAW double counting = 61750.10763902 -60128.06876060 entropy T*S EENTRO = 0.00371347 eigenvalues EBANDS = -2256.56536301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82605403 eV energy without entropy = -416.82976750 energy(sigma->0) = -416.82729185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10780 total energy-change (2. order) :-0.1032434E+00 (-0.1021789E-02) number of electron 674.0000009 magnetization 1.1997873 augmentation part 200.0754065 magnetization 1.1220376 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.590718 electrons x Angstroem Tr[quadrupol] -14416.805549 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010209 eV added-field ion interaction -45.673476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14554E+00 rms(broyden)= 0.14554E+00 rms(prec ) = 0.17280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3124 20.3433 3.4737 3.4737 2.3448 2.3448 1.6115 1.6115 1.3966 1.0329 1.0329 0.9278 0.9278 0.6857 0.6857 0.6717 0.6717 0.5982 0.5982 0.5825 0.3752 0.3752 0.4388 0.3571 0.3449 0.1285 0.3050 0.2916 0.2512 0.2439 0.2397 0.2245 0.2285 0.1902 0.1827 0.1784 0.1681 0.1639 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.96854123 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400539.02567119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68198142 PAW double counting = 61754.85548717 -60132.92811247 entropy T*S EENTRO = 0.00192193 eigenvalues EBANDS = -2268.34674667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92929740 eV energy without entropy = -416.93121933 energy(sigma->0) = -416.92993804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10523 total energy-change (2. order) :-0.5686076E-01 (-0.7227522E-03) number of electron 674.0000009 magnetization 1.3659423 augmentation part 200.1052698 magnetization 1.4131687 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.567965 electrons x Angstroem Tr[quadrupol] -14416.407696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009437 eV added-field ion interaction -43.914294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12571E+00 rms(broyden)= 0.12571E+00 rms(prec ) = 0.15071E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3078 20.6652 3.4353 3.4353 2.4605 2.4605 1.6086 1.6086 1.3685 1.0421 1.0421 1.0294 1.0294 0.6860 0.6860 0.7075 0.7075 0.6026 0.6026 0.5330 0.5330 0.3752 0.3752 0.3924 0.3586 0.1285 0.3084 0.2992 0.2929 0.2469 0.2401 0.2401 0.2245 0.2269 0.1902 0.1827 0.1784 0.1637 0.1682 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.72849399 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400522.94772929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53128728 PAW double counting = 61758.55054536 -60136.69689459 entropy T*S EENTRO = 0.00237086 eigenvalues EBANDS = -2286.01753294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98615816 eV energy without entropy = -416.98852901 energy(sigma->0) = -416.98694844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.7338825E-01 (-0.6658295E-03) number of electron 674.0000009 magnetization 1.8229359 augmentation part 200.1301114 magnetization 1.8092745 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.521247 electrons x Angstroem Tr[quadrupol] -14415.647207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007949 eV added-field ion interaction -40.302070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10177E+00 rms(broyden)= 0.10176E+00 rms(prec ) = 0.12167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3078 20.7644 3.4267 3.4267 2.6209 2.6209 1.5892 1.5892 1.3324 1.0529 1.0529 1.1588 1.1588 0.6861 0.6861 0.7800 0.7800 0.6062 0.6062 0.5711 0.5711 0.5151 0.3752 0.3752 0.3717 0.3531 0.1285 0.3085 0.2965 0.2795 0.2439 0.2395 0.2395 0.2245 0.2278 0.1902 0.1827 0.1784 0.1638 0.1682 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.34220650 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400500.58371838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36301852 PAW double counting = 61771.81536948 -60150.05531410 entropy T*S EENTRO = 0.00198488 eigenvalues EBANDS = -2311.80639449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.05954641 eV energy without entropy = -417.06153129 energy(sigma->0) = -417.06020804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11380 total energy-change (2. order) :-0.8513287E-01 (-0.8457055E-03) number of electron 674.0000009 magnetization 2.1184219 augmentation part 200.1473706 magnetization 1.9699563 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.467079 electrons x Angstroem Tr[quadrupol] -14414.697417 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006382 eV added-field ion interaction -34.720276 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78602E-01 rms(broyden)= 0.78599E-01 rms(prec ) = 0.86013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3019 20.9088 3.4042 3.4042 2.6770 2.6770 1.6872 1.6872 1.3301 1.2468 1.2468 1.0476 1.0476 0.8196 0.8196 0.6859 0.6859 0.6088 0.6088 0.5903 0.5903 0.5189 0.3752 0.3752 0.3780 0.3632 0.3632 0.1285 0.3062 0.2940 0.2751 0.2448 0.2393 0.2393 0.2244 0.2272 0.1902 0.1827 0.1784 0.1638 0.1682 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.92556700 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400473.85177523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18341162 PAW double counting = 61782.99472788 -60161.28625462 entropy T*S EENTRO = 0.00174163 eigenvalues EBANDS = -2343.97539876 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14467929 eV energy without entropy = -417.14642092 energy(sigma->0) = -417.14525983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11491 total energy-change (2. order) :-0.8940511E-01 (-0.7846321E-03) number of electron 674.0000009 magnetization 1.8118895 augmentation part 200.1669334 magnetization 1.5514376 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.404486 electrons x Angstroem Tr[quadrupol] -14413.591663 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004786 eV added-field ion interaction -27.653823 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70821E-01 rms(broyden)= 0.70819E-01 rms(prec ) = 0.74771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3084 21.1476 3.3551 3.3551 2.4935 2.4935 2.1054 2.1054 1.4474 1.3166 1.3166 1.0470 1.0470 0.8333 0.8333 0.6859 0.6859 0.6527 0.6527 0.5961 0.5961 0.5706 0.5706 0.3752 0.3752 0.3867 0.3576 0.1285 0.3244 0.3063 0.2942 0.2726 0.2444 0.2386 0.2386 0.2245 0.2277 0.1902 0.1827 0.1784 0.1638 0.1682 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.99361555 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400442.56651433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.99059475 PAW double counting = 61788.87570891 -60167.19937387 entropy T*S EENTRO = 0.00189098 eigenvalues EBANDS = -2382.19330756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23408439 eV energy without entropy = -417.23597537 energy(sigma->0) = -417.23471472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10964 total energy-change (2. order) :-0.6464849E-01 (-0.5167907E-03) number of electron 674.0000009 magnetization 1.3437554 augmentation part 200.1876801 magnetization 1.1041346 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.342203 electrons x Angstroem Tr[quadrupol] -14412.601516 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003426 eV added-field ion interaction -21.353662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66156E-01 rms(broyden)= 0.66154E-01 rms(prec ) = 0.78382E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3300 21.3932 3.3364 3.3364 3.3210 2.7053 2.7053 1.6584 1.6584 1.3498 1.3498 1.0484 1.0484 0.8543 0.8543 0.6859 0.6859 0.6895 0.6895 0.5991 0.5991 0.5917 0.5917 0.3752 0.3752 0.4327 0.3592 0.3592 0.1285 0.3140 0.3066 0.2909 0.2710 0.2443 0.2389 0.2389 0.2245 0.2276 0.1902 0.1827 0.1784 0.1638 0.1682 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.29513722 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400415.64489436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.84354640 PAW double counting = 61787.57741277 -60165.92395788 entropy T*S EENTRO = 0.00152623 eigenvalues EBANDS = -2415.31080446 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29873289 eV energy without entropy = -417.30025912 energy(sigma->0) = -417.29924163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11687 total energy-change (2. order) : 0.6492984E-01 (-0.7497254E-03) number of electron 674.0000009 magnetization 1.1912272 augmentation part 200.2124214 magnetization 1.0047017 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.251391 electrons x Angstroem Tr[quadrupol] -14411.342296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001849 eV added-field ion interaction -12.686694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62495E-01 rms(broyden)= 0.62493E-01 rms(prec ) = 0.76386E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3425 21.4705 4.3718 3.3400 3.3400 2.7213 2.7213 1.8845 1.4881 1.3759 1.3759 1.0443 1.0443 0.8307 0.8307 0.6859 0.6859 0.7312 0.7312 0.6063 0.6063 0.6309 0.6309 0.5841 0.3752 0.3752 0.3810 0.3651 0.1285 0.3357 0.3108 0.2945 0.2803 0.2648 0.2446 0.2387 0.2387 0.2245 0.2275 0.1902 0.1827 0.1784 0.1638 0.1682 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.96368295 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400381.28176051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81336860 PAW double counting = 61790.51856743 -60168.92147777 entropy T*S EENTRO = 0.00140518 eigenvalues EBANDS = -2458.19089011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23380304 eV energy without entropy = -417.23520822 energy(sigma->0) = -417.23427144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11239 total energy-change (2. order) :-0.1830233E-01 (-0.4587754E-03) number of electron 674.0000009 magnetization 0.5683851 augmentation part 200.2224828 magnetization 0.3911908 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.187182 electrons x Angstroem Tr[quadrupol] -14410.456382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001025 eV added-field ion interaction -7.212394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52150E-01 rms(broyden)= 0.52148E-01 rms(prec ) = 0.58492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 21.8150 3.2399 3.2399 3.3884 2.4374 2.4374 1.4299 1.4299 1.0498 1.0498 0.8136 0.8136 0.8943 0.8943 0.5656 0.5656 0.5975 0.5975 0.5044 0.5044 0.4444 0.1286 0.3804 0.3616 0.3616 0.3320 0.3139 0.2940 0.1639 0.1684 0.1754 0.1790 0.1913 0.1851 0.2740 0.2230 0.2291 0.2467 0.2508 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.43880680 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400358.64747490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74663010 PAW double counting = 61800.66119746 -60179.12998150 entropy T*S EENTRO = 0.00107737 eigenvalues EBANDS = -2486.18566189 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25210538 eV energy without entropy = -417.25318275 energy(sigma->0) = -417.25246450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11965 total energy-change (2. order) :-0.1866923E+00 (-0.9093563E-03) number of electron 674.0000009 magnetization 0.4561533 augmentation part 200.2096561 magnetization 0.4376052 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.243546 electrons x Angstroem Tr[quadrupol] -14411.237356 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001735 eV added-field ion interaction -9.384176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29200E-01 rms(broyden)= 0.29196E-01 rms(prec ) = 0.34383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3462 21.6003 4.1773 3.2140 3.2140 2.5400 2.5400 1.5271 1.5271 1.0356 1.0356 1.0534 1.0534 0.8354 0.8354 0.5659 0.5659 0.6301 0.6301 0.5076 0.5076 0.5338 0.4422 0.3817 0.1285 0.3394 0.3394 0.3207 0.3056 0.2930 0.1639 0.1684 0.1747 0.1794 0.1855 0.1912 0.2721 0.2224 0.2291 0.2470 0.2431 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.26631382 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400375.36095219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60789412 PAW double counting = 61796.90704117 -60175.35715978 entropy T*S EENTRO = 0.00107475 eigenvalues EBANDS = -2467.36631079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43879771 eV energy without entropy = -417.43987247 energy(sigma->0) = -417.43915597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11546 total energy-change (2. order) :-0.8938972E-01 (-0.6905975E-03) number of electron 674.0000009 magnetization 0.1612115 augmentation part 200.2054135 magnetization 0.1447652 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.214854 electrons x Angstroem Tr[quadrupol] -14410.557042 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001350 eV added-field ion interaction -8.278632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32126E-01 rms(broyden)= 0.32125E-01 rms(prec ) = 0.41248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3532 21.8059 4.8994 3.2342 3.2342 2.5784 2.1457 1.6604 1.6604 1.0346 1.0346 1.1345 1.1345 0.8209 0.8209 0.7085 0.5641 0.5641 0.5115 0.5115 0.6090 0.5630 0.5630 0.4118 0.1292 0.3808 0.3442 0.3442 0.1639 0.1684 0.1747 0.1794 0.1856 0.1912 0.3171 0.3081 0.2927 0.2723 0.2224 0.2472 0.2290 0.2422 0.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.37224318 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400362.17930932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.51236031 PAW double counting = 61800.70227158 -60179.12098012 entropy T*S EENTRO = 0.00120671 eigenvalues EBANDS = -2481.67928095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52818743 eV energy without entropy = -417.52939414 energy(sigma->0) = -417.52858967 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.3821877E-01 (-0.1976297E-03) number of electron 674.0000009 magnetization -0.1106784 augmentation part 200.2030597 magnetization -0.0820327 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.208542 electrons x Angstroem Tr[quadrupol] -14410.250264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001272 eV added-field ion interaction -8.035448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23757E-01 rms(broyden)= 0.23757E-01 rms(prec ) = 0.29992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 22.0283 5.7389 3.2423 3.2423 2.7727 1.9068 1.9068 1.5506 1.5506 1.0402 1.0402 0.9853 0.9853 0.8133 0.8133 0.5654 0.5654 0.6174 0.6174 0.5709 0.5057 0.5057 0.4407 0.3836 0.3813 0.1352 0.3445 0.3344 0.3154 0.2997 0.2936 0.1639 0.1916 0.1864 0.1797 0.1752 0.1683 0.2717 0.2222 0.2473 0.2291 0.2412 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.61550524 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400356.41891488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.47089657 PAW double counting = 61799.67500147 -60178.06720264 entropy T*S EENTRO = 0.00119155 eigenvalues EBANDS = -2487.70618469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56640620 eV energy without entropy = -417.56759775 energy(sigma->0) = -417.56680338 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11300 total energy-change (2. order) :-0.4216614E-01 (-0.2073159E-03) number of electron 674.0000009 magnetization -0.0594808 augmentation part 200.2019703 magnetization 0.0079341 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.204912 electrons x Angstroem Tr[quadrupol] -14409.884232 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001228 eV added-field ion interaction -7.895568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19449E-01 rms(broyden)= 0.19448E-01 rms(prec ) = 0.20993E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 21.9337 7.2192 3.2457 3.2457 2.7293 1.7820 1.7820 1.7347 1.7347 1.0358 1.0358 1.1163 0.8276 0.8276 0.8724 0.7551 0.7114 0.5579 0.5579 0.5205 0.5205 0.5761 0.5761 0.4179 0.3789 0.1338 0.3599 0.3368 0.3368 0.3192 0.1639 0.1914 0.1862 0.1796 0.1752 0.1683 0.3006 0.2916 0.2719 0.2223 0.2473 0.2291 0.2413 0.2381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.75542862 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400349.95424254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42218951 PAW double counting = 61800.01567145 -60178.40223547 entropy T*S EENTRO = 0.00124916 eigenvalues EBANDS = -2494.30993425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.60857233 eV energy without entropy = -417.60982149 energy(sigma->0) = -417.60898872 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11243 total energy-change (2. order) :-0.4850003E-01 (-0.1284032E-03) number of electron 674.0000009 magnetization -0.1169190 augmentation part 200.2010863 magnetization -0.0743048 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.200824 electrons x Angstroem Tr[quadrupol] -14409.564352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001180 eV added-field ion interaction -7.738066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13188E-01 rms(broyden)= 0.13188E-01 rms(prec ) = 0.13691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2844 17.6699 5.1711 3.0505 3.0505 2.3908 2.3908 1.9357 1.0361 1.0361 1.1100 1.1100 0.8258 0.8258 0.7636 0.7636 0.6217 0.6217 0.5938 0.5938 0.4874 0.4874 0.4065 0.4065 0.1256 0.3615 0.3249 0.1634 0.1688 0.1725 0.1794 0.1911 0.2102 0.3024 0.3024 0.2877 0.2733 0.2541 0.2291 0.2413 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.91297957 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400344.60513939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36926466 PAW double counting = 61802.73086132 -60181.13280847 entropy T*S EENTRO = 0.00118577 eigenvalues EBANDS = -2499.79671701 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65707236 eV energy without entropy = -417.65825813 energy(sigma->0) = -417.65746762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10639 total energy-change (2. order) :-0.3021916E-01 (-0.3672646E-04) number of electron 674.0000009 magnetization -0.0540037 augmentation part 200.2010292 magnetization -0.0054535 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.208929 electrons x Angstroem Tr[quadrupol] -14409.510712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001277 eV added-field ion interaction -8.050340 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13770E-01 rms(broyden)= 0.13770E-01 rms(prec ) = 0.16822E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3103 18.5721 5.3832 3.0392 3.0392 2.4989 2.4989 2.0261 1.2306 1.2306 1.0173 1.0173 0.9144 0.9144 0.7626 0.7626 0.6765 0.6765 0.6113 0.6113 0.5016 0.5016 0.4767 0.4095 0.1219 0.3736 0.3397 0.1635 0.1687 0.1726 0.1911 0.1793 0.2088 0.3141 0.3042 0.2926 0.2846 0.2732 0.2544 0.2286 0.2380 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.60060878 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400344.29984640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.34370021 PAW double counting = 61802.25782632 -60180.65392047 entropy T*S EENTRO = 0.00113332 eigenvalues EBANDS = -2499.80009447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68729152 eV energy without entropy = -417.68842485 energy(sigma->0) = -417.68766930 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10627 total energy-change (2. order) :-0.3439484E-01 (-0.2174206E-04) number of electron 674.0000009 magnetization -0.0140743 augmentation part 200.2009153 magnetization 0.0139246 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.211432 electrons x Angstroem Tr[quadrupol] -14409.433801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001308 eV added-field ion interaction -8.146796 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94987E-02 rms(broyden)= 0.94985E-02 rms(prec ) = 0.12042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 18.7594 5.9152 3.0649 3.0649 2.4736 2.4736 2.1808 1.3243 1.3243 1.0057 1.0057 0.9823 0.9823 0.8206 0.8206 0.6685 0.6685 0.5997 0.5997 0.5551 0.4862 0.4862 0.4449 0.3939 0.1283 0.3725 0.3342 0.1632 0.1686 0.1728 0.1803 0.1898 0.2106 0.3135 0.3050 0.2902 0.2815 0.2723 0.2273 0.2495 0.2411 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.50412122 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400343.47640126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31178754 PAW double counting = 61802.04137013 -60180.43686352 entropy T*S EENTRO = 0.00104739 eigenvalues EBANDS = -2500.53004905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.72168637 eV energy without entropy = -417.72273376 energy(sigma->0) = -417.72203550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10085 total energy-change (2. order) :-0.3046831E-01 (-0.1325574E-04) number of electron 674.0000009 magnetization 0.0482960 augmentation part 200.2006569 magnetization 0.0616720 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.213829 electrons x Angstroem Tr[quadrupol] -14409.378615 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001338 eV added-field ion interaction -8.239134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80094E-02 rms(broyden)= 0.80092E-02 rms(prec ) = 0.10605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3433 18.7626 7.1912 3.0873 3.0873 2.4975 2.4015 2.4015 1.3576 1.3576 1.0431 1.0431 1.0621 1.0621 0.8771 0.8771 0.6727 0.6727 0.6248 0.5835 0.5835 0.4932 0.4932 0.4876 0.3980 0.1296 0.3764 0.3458 0.1633 0.1686 0.1724 0.1799 0.1897 0.2103 0.3202 0.3043 0.3006 0.2877 0.2736 0.2271 0.2499 0.2410 0.2384 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.41175379 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400342.86663393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28359446 PAW double counting = 61801.27159193 -60179.66113991 entropy T*S EENTRO = 0.00107594 eigenvalues EBANDS = -2501.05569815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75215468 eV energy without entropy = -417.75323062 energy(sigma->0) = -417.75251332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10340 total energy-change (2. order) :-0.2516746E-01 (-0.1458068E-04) number of electron 674.0000009 magnetization 0.0330826 augmentation part 200.2003126 magnetization 0.0269326 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.216995 electrons x Angstroem Tr[quadrupol] -14409.331756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001378 eV added-field ion interaction -8.361129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62420E-02 rms(broyden)= 0.62417E-02 rms(prec ) = 0.82211E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3466 18.7734 7.8289 3.1070 3.1070 2.5343 2.4497 2.4497 1.3363 1.3363 1.0423 1.0423 1.1276 1.1276 0.9079 0.9079 0.6890 0.6890 0.6470 0.5860 0.5860 0.5484 0.4881 0.4881 0.4206 0.4024 0.1299 0.3773 0.3420 0.1632 0.1686 0.1721 0.1799 0.1897 0.2102 0.3193 0.3051 0.2967 0.2885 0.2726 0.2270 0.2563 0.2492 0.2411 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.28971848 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400342.46288524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26076123 PAW double counting = 61800.70768558 -60179.09090596 entropy T*S EENTRO = 0.00102524 eigenvalues EBANDS = -2501.34602264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.77732214 eV energy without entropy = -417.77834737 energy(sigma->0) = -417.77766388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8311 total energy-change (2. order) :-0.4998387E-02 (-0.4062007E-05) number of electron 674.0000009 magnetization -0.0127066 augmentation part 200.2006111 magnetization -0.0183284 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.220355 electrons x Angstroem Tr[quadrupol] -14409.372674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001421 eV added-field ion interaction -7.833140 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47614E-02 rms(broyden)= 0.47612E-02 rms(prec ) = 0.64536E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2710 14.1907 7.9488 2.5593 2.5593 2.5779 2.5779 1.9359 1.9359 1.0426 1.0426 1.0110 1.0110 0.8574 0.7508 0.7508 0.6743 0.6357 0.4949 0.4949 0.5164 0.4454 0.1192 0.3934 0.3820 0.3473 0.1905 0.1633 0.1791 0.1726 0.1686 0.3295 0.3113 0.3017 0.2917 0.2721 0.2262 0.2501 0.2480 0.2406 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.81766480 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400342.72330160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25540166 PAW double counting = 61800.14011474 -60178.52281962 entropy T*S EENTRO = 0.00107485 eigenvalues EBANDS = -2501.61375654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78232052 eV energy without entropy = -417.78339537 energy(sigma->0) = -417.78267880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7642 total energy-change (2. order) :-0.1643270E-02 (-0.3012813E-05) number of electron 674.0000009 magnetization -0.0136319 augmentation part 200.2013682 magnetization -0.0104365 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.224498 electrons x Angstroem Tr[quadrupol] -14409.451778 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001474 eV added-field ion interaction -7.310596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28342E-02 rms(broyden)= 0.28339E-02 rms(prec ) = 0.32770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2692 14.2020 8.4264 2.5486 2.5486 2.6052 2.6052 1.8742 1.8742 1.0451 1.0451 1.1033 1.1033 0.8242 0.8242 0.7465 0.6809 0.6809 0.6152 0.4852 0.4852 0.5159 0.4178 0.1136 0.3935 0.3780 0.3443 0.1902 0.1633 0.1795 0.1728 0.1685 0.3241 0.3048 0.2973 0.2799 0.2722 0.2262 0.2500 0.2441 0.2407 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.34015541 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400343.61206264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25341700 PAW double counting = 61799.48919689 -60177.87435478 entropy T*S EENTRO = 0.00110492 eigenvalues EBANDS = -2501.24472179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78396379 eV energy without entropy = -417.78506871 energy(sigma->0) = -417.78433210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7188 total energy-change (2. order) :-0.8956936E-03 (-0.1941694E-05) number of electron 674.0000009 magnetization -0.0207570 augmentation part 200.2011234 magnetization -0.0172387 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.226953 electrons x Angstroem Tr[quadrupol] -14409.479862 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001507 eV added-field ion interaction -7.390567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20442E-02 rms(broyden)= 0.20439E-02 rms(prec ) = 0.21701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2686 14.3308 8.5328 2.5514 2.5514 2.6026 2.6026 1.8883 1.7139 1.7139 1.0429 1.0429 1.1094 0.8474 0.8474 0.7652 0.7111 0.7111 0.6249 0.5197 0.5197 0.5196 0.1019 0.4178 0.3966 0.3854 0.3614 0.1634 0.1902 0.1790 0.1715 0.1687 0.3353 0.3161 0.3026 0.2976 0.2728 0.2709 0.2262 0.2512 0.2383 0.2411 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.26015110 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400344.31522628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25359704 PAW double counting = 61799.68996113 -60178.07830080 entropy T*S EENTRO = 0.00110913 eigenvalues EBANDS = -2500.45945199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78485949 eV energy without entropy = -417.78596861 energy(sigma->0) = -417.78522919 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7103 total energy-change (2. order) :-0.6812767E-03 (-0.1797716E-05) number of electron 674.0000009 magnetization 0.0026192 augmentation part 200.2009967 magnetization 0.0079203 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.229968 electrons x Angstroem Tr[quadrupol] -14409.586742 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001547 eV added-field ion interaction -6.116460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17226E-02 rms(broyden)= 0.17223E-02 rms(prec ) = 0.19211E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2778 14.3880 9.0187 2.5395 2.5395 2.6071 2.6071 1.8472 1.8472 1.5892 1.5892 1.0927 1.0927 0.8737 0.8737 0.7825 0.7275 0.7275 0.6293 0.5480 0.5480 0.5531 0.4783 0.0915 0.4082 0.3869 0.3775 0.3552 0.1897 0.1790 0.1633 0.1688 0.1704 0.3271 0.3092 0.2977 0.2924 0.2716 0.2264 0.2580 0.2515 0.2390 0.2383 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.53421828 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400345.24624313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25445261 PAW double counting = 61799.69673212 -60178.08800124 entropy T*S EENTRO = 0.00111533 eigenvalues EBANDS = -2500.80111592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78554076 eV energy without entropy = -417.78665609 energy(sigma->0) = -417.78591254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7058 total energy-change (2. order) :-0.6999242E-03 (-0.1526032E-05) number of electron 674.0000009 magnetization 0.0034341 augmentation part 200.2004567 magnetization 0.0036775 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.232522 electrons x Angstroem Tr[quadrupol] -14409.221651 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001582 eV added-field ion interaction -13.815742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10462E-02 rms(broyden)= 0.10457E-02 rms(prec ) = 0.11522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 14.6031 9.2010 2.5400 2.5400 2.8575 2.2994 2.2994 1.9834 1.6923 1.6923 1.0908 1.0908 0.8963 0.8963 0.8800 0.7339 0.7339 0.6423 0.6027 0.5665 0.5246 0.5246 0.0947 0.4142 0.3955 0.3895 0.3590 0.3432 0.1907 0.1633 0.1790 0.1707 0.1688 0.3192 0.3057 0.2971 0.2813 0.2714 0.2168 0.2271 0.2511 0.2383 0.2463 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.83490170 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400345.89498255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25567210 PAW double counting = 61799.88974299 -60178.28265814 entropy T*S EENTRO = 0.00110484 eigenvalues EBANDS = -2492.45332281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78624069 eV energy without entropy = -417.78734552 energy(sigma->0) = -417.78660897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6650 total energy-change (2. order) :-0.5114796E-03 (-0.8053443E-06) number of electron 674.0000009 magnetization 0.0125512 augmentation part 200.2005653 magnetization 0.0117857 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.234678 electrons x Angstroem Tr[quadrupol] -14409.092964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001611 eV added-field ion interaction -16.744578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78692E-03 rms(broyden)= 0.78638E-03 rms(prec ) = 0.10695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1291 10.4571 5.8594 1.9333 1.9333 2.6359 2.1826 2.1826 1.6777 1.6777 1.4686 1.0358 1.0358 0.9660 0.7945 0.7945 0.8061 0.5777 0.5777 0.5919 0.5552 0.5015 0.1028 0.4035 0.3801 0.3754 0.1634 0.1685 0.1781 0.1880 0.3428 0.2021 0.3165 0.3016 0.3016 0.2241 0.2708 0.2753 0.2372 0.2451 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.90603655 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400346.33832897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25650392 PAW double counting = 61799.60269115 -60177.99540058 entropy T*S EENTRO = 0.00110319 eigenvalues EBANDS = -2489.08265860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78675217 eV energy without entropy = -417.78785535 energy(sigma->0) = -417.78711990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5763 total energy-change (2. order) :-0.2436069E-03 (-0.4330908E-06) number of electron 674.0000009 magnetization 0.0088509 augmentation part 200.2004464 magnetization 0.0059624 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.235031 electrons x Angstroem Tr[quadrupol] -14409.060729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001616 eV added-field ion interaction -17.471022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72527E-03 rms(broyden)= 0.72475E-03 rms(prec ) = 0.77715E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1207 10.4941 5.7946 1.9848 1.9848 2.6354 2.1063 2.1063 1.7806 1.6552 1.6552 1.0386 1.0386 0.9627 0.9340 0.8026 0.8026 0.5976 0.5976 0.5922 0.5647 0.5647 0.1032 0.4169 0.3972 0.3752 0.3456 0.1633 0.1683 0.1782 0.1856 0.1949 0.3175 0.3225 0.3037 0.2924 0.2244 0.2371 0.2421 0.2437 0.2704 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.17958761 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400346.49065567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25693512 PAW double counting = 61799.66061683 -60178.05341338 entropy T*S EENTRO = 0.00110451 eigenvalues EBANDS = -2488.20447199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78699577 eV energy without entropy = -417.78810029 energy(sigma->0) = -417.78736394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3943 total energy-change (2. order) :-0.1462931E-03 (-0.1864653E-06) number of electron 674.0000009 magnetization 0.0033211 augmentation part 200.2004916 magnetization 0.0013232 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.235097 electrons x Angstroem Tr[quadrupol] -14409.065100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001617 eV added-field ion interaction -17.475914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62653E-03 rms(broyden)= 0.62593E-03 rms(prec ) = 0.74921E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1218 10.5011 5.7353 2.0034 2.0034 2.6135 2.4663 2.4663 1.5971 1.5971 1.3949 1.3949 0.9975 0.9975 1.0106 0.8008 0.8008 0.6504 0.6504 0.5774 0.5774 0.5572 0.5572 0.0641 0.3927 0.3927 0.3704 0.3469 0.1634 0.1683 0.1769 0.1846 0.1942 0.3209 0.3132 0.3004 0.2250 0.2884 0.2372 0.2432 0.2421 0.2704 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.17469467 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400346.62687845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25716664 PAW double counting = 61799.61386752 -60178.00656045 entropy T*S EENTRO = 0.00110613 eigenvalues EBANDS = -2488.06383931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78714207 eV energy without entropy = -417.78824820 energy(sigma->0) = -417.78751078 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4355 total energy-change (2. order) :-0.1421056E-03 (-0.1764466E-06) number of electron 674.0000009 magnetization 0.0029720 augmentation part 200.2005872 magnetization 0.0022800 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.235206 electrons x Angstroem Tr[quadrupol] -14409.105249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001618 eV added-field ion interaction -16.782275 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45899E-03 rms(broyden)= 0.45819E-03 rms(prec ) = 0.61599E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1278 10.4896 5.8276 2.9735 2.0216 2.0216 2.6021 2.3247 1.6584 1.6584 1.5181 1.5181 0.9602 0.9602 1.0284 0.8167 0.8167 0.7817 0.6485 0.5895 0.5895 0.5592 0.5592 0.0848 0.4389 0.4073 0.1634 0.1685 0.1815 0.1785 0.1956 0.3734 0.3497 0.3497 0.3168 0.3028 0.3028 0.2253 0.2365 0.2433 0.2415 0.2667 0.2725 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.86833154 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400346.76993232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25718805 PAW double counting = 61799.55857132 -60177.95143505 entropy T*S EENTRO = 0.00110831 eigenvalues EBANDS = -2488.61441720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78728417 eV energy without entropy = -417.78839248 energy(sigma->0) = -417.78765361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3876 total energy-change (2. order) :-0.1036416E-03 (-0.1294505E-06) number of electron 674.0000009 magnetization 0.0071244 augmentation part 200.2006076 magnetization 0.0063902 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.235269 electrons x Angstroem Tr[quadrupol] -14409.104737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001619 eV added-field ion interaction -16.786783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31856E-03 rms(broyden)= 0.31740E-03 rms(prec ) = 0.35073E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1365 10.4646 5.7575 3.6668 2.1184 2.1184 2.5510 2.2674 1.7525 1.7525 1.5603 1.5603 1.0036 1.0036 0.9876 0.9396 0.7841 0.7841 0.6337 0.6337 0.5679 0.5679 0.5523 0.5523 0.0753 0.4119 0.3944 0.3744 0.3498 0.1635 0.1687 0.1781 0.1781 0.1906 0.2056 0.3305 0.3109 0.2987 0.2987 0.2259 0.2707 0.2726 0.2389 0.2452 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.86382265 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400346.80832472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25717889 PAW double counting = 61799.52346403 -60177.91594486 entropy T*S EENTRO = 0.00110395 eigenvalues EBANDS = -2488.57198895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78738781 eV energy without entropy = -417.78849177 energy(sigma->0) = -417.78775580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3668 total energy-change (2. order) :-0.7028675E-04 (-0.9475488E-07) number of electron 674.0000009 magnetization -0.0004317 augmentation part 200.2005504 magnetization -0.0021712 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.235363 electrons x Angstroem Tr[quadrupol] -14409.141281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001621 eV added-field ion interaction -16.091253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46999E-03 rms(broyden)= 0.46921E-03 rms(prec ) = 0.55400E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2014 11.5836 7.9792 3.5411 2.2407 2.2697 2.2697 1.6417 1.6417 1.4172 0.8527 0.8527 0.9731 0.8996 0.8996 0.7132 0.7068 0.0560 0.5997 0.5997 0.5176 0.5176 0.4431 0.3938 0.3938 0.3803 0.1636 0.1682 0.1764 0.1958 0.2020 0.3376 0.3207 0.3073 0.2952 0.2724 0.2687 0.2503 0.2344 0.2422 0.2375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.55935202 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400346.89302317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25740227 PAW double counting = 61799.53042371 -60177.92263242 entropy T*S EENTRO = 0.00110479 eigenvalues EBANDS = -2489.18338649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78745810 eV energy without entropy = -417.78856289 energy(sigma->0) = -417.78782636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3322 total energy-change (2. order) :-0.7452414E-05 (-0.4135330E-07) number of electron 674.0000009 magnetization -0.0004317 augmentation part 200.2005504 magnetization -0.0021712 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.235314 electrons x Angstroem Tr[quadrupol] -14409.176784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001620 eV added-field ion interaction -15.385775 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.26483020 Ewald energy TEWEN = 350402.91266787 -Hartree energ DENC = -400346.90426774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25728805 PAW double counting = 61799.45963131 -60177.85165788 entropy T*S EENTRO = 0.00110534 eigenvalues EBANDS = -2489.87769601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78746555 eV energy without entropy = -417.78857089 energy(sigma->0) = -417.78783400 -------------------------------------------------------------------------------------------------------- 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 -73.7716 2 -73.7665 3 -73.7787 4 -73.7598 5 -73.7752 6 -73.7499 7 -73.7685 8 -73.7712 9 -73.7509 10 -73.7650 11 -73.7630 12 -73.7674 13 -73.7530 14 -73.7571 15 -73.7668 16 -73.7556 17 -74.2846 18 -74.2825 19 -74.2916 20 -74.2794 21 -74.2795 22 -74.2838 23 -74.2811 24 -74.2646 25 -74.2875 26 -74.2935 27 -74.2755 28 -74.2654 29 -74.2970 30 -74.2873 31 -74.2576 32 -74.2939 33 -74.2952 34 -74.2624 35 -74.3057 36 -74.2817 37 -74.2668 38 -74.2799 39 -74.2785 40 -74.2744 41 -74.2814 42 -74.2956 43 -74.2919 44 -74.2761 45 -74.2753 46 -74.2825 47 -74.2835 48 -74.2706 49 -73.9246 50 -73.7346 51 -73.9444 52 -73.7466 53 -73.7707 54 -73.7853 55 -73.7733 56 -73.7924 57 -73.7471 58 -73.7658 59 -73.7778 60 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.62965 E6 (eV) : -19.8907 E8 (eV) : -17.7390 % 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 386109.48106385308.93589************ -289.63929 121.18727 162.97739 Hartree396334.86231395691.04762************ -150.40787 102.80804 172.08504 E(xc) -2990.14361 -2990.72214 -3010.13036 -0.53351 0.07176 -0.13821 Local ************************800498.61855 416.98100 -218.82404 -335.78885 n-local 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0.600E+01 -.237E+01 0.915E-04 -.377E-03 0.493E-02 ----------------------------------------------------------------------------------------------- -.349E+02 0.802E+01 0.488E+01 -.526E-12 0.853E-13 -.250E-10 0.349E+02 -.801E+01 -.417E+01 0.176E-03 -.290E-03 -.713E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04716 6.38597 29.04948 0.002334 0.000008 0.002541 9.66271 8.78405 29.04592 0.002167 -0.000275 0.004821 8.27874 6.38679 29.05093 -0.000178 -0.001765 -0.006628 6.89124 8.78631 29.04307 0.000332 0.003209 -0.001120 12.43511 3.98358 0.00375 -0.000011 0.001899 0.010457 11.04855 1.58543 29.04888 0.002822 0.000429 -0.002048 9.66378 3.98387 29.04575 0.001352 -0.001291 0.001004 2.73439 1.58642 0.00464 0.000364 -0.002562 0.014681 15.20534 8.78746 29.04478 -0.002283 -0.001902 -0.006213 13.81836 6.38510 29.05168 0.002530 -0.000138 0.003152 12.43433 8.78512 29.04550 -0.000135 -0.000416 0.001813 5.50549 6.38637 29.05057 -0.004799 -0.001781 -0.008128 8.27877 1.58290 29.04795 -0.003126 -0.001901 -0.001010 6.89135 3.98366 29.04917 -0.001344 -0.002623 -0.004404 5.50381 1.58287 0.00222 0.003506 -0.000154 0.008606 4.11756 3.98350 0.00186 0.000931 -0.000497 0.015733 12.43405 7.18096 2.29228 0.005415 0.002502 -0.007288 11.05079 4.78285 2.29281 0.006642 0.000714 -0.004564 9.66463 7.18267 2.29812 0.000765 -0.000953 -0.014001 13.82509 4.77937 2.30776 0.000109 0.006032 -0.005134 11.04782 9.58273 2.29266 0.004453 0.001144 -0.004521 4.12189 2.38766 2.31367 0.001948 -0.001122 -0.003682 8.28108 9.58505 2.28956 0.000205 0.004746 -0.004317 12.44795 2.38820 2.30728 0.003995 0.004857 -0.000200 8.27901 4.78155 2.28762 -0.004160 0.001789 -0.014915 6.89347 7.18429 2.28873 -0.002847 0.002173 -0.019922 5.50433 4.78088 2.29457 0.006901 0.005354 -0.009639 15.20545 7.17999 2.28767 0.004167 0.002368 -0.013693 9.66678 2.38310 2.29344 0.001698 0.002442 -0.009447 13.82063 9.58594 2.29165 0.000368 -0.001317 -0.008344 6.88616 2.38359 2.29290 0.000981 0.006274 -0.006089 16.59570 9.58947 2.28630 0.001501 -0.000368 -0.009903 5.49707 3.18373 4.56665 0.003936 0.003334 0.009052 4.12291 5.57994 4.55956 -0.002160 0.011170 0.017178 2.75275 3.18875 4.60012 -0.000849 0.002665 0.017189 12.43246 5.57812 4.55446 0.006627 0.004621 0.017658 6.89311 0.78175 4.55230 0.002566 0.002673 0.004730 11.05262 7.97993 4.55112 0.001596 0.003874 0.010944 4.11890 0.77424 4.55721 0.003612 0.011872 0.018892 13.82487 7.98535 4.54187 0.001246 0.006543 0.007235 9.66506 5.57347 4.55464 0.003821 0.008250 -0.004784 8.28268 3.17122 4.53769 -0.000840 0.010530 -0.000241 6.89965 5.58711 4.53669 -0.001550 0.006448 -0.007250 11.05792 3.17519 4.55095 0.003129 0.004112 0.007354 8.27643 7.98397 4.54855 0.003173 0.004471 -0.002614 1.35299 0.78491 4.55199 -0.000443 0.007886 0.009548 5.50412 7.99370 4.53196 0.007819 0.000173 0.003152 9.66793 0.78170 4.55341 0.000512 0.007253 0.004343 6.90156 3.97144 6.78288 -0.019907 0.022370 -0.002138 5.50550 1.55676 6.85248 0.005828 0.015393 -0.010268 4.10135 3.99357 6.92055 -0.013213 -0.008118 -0.026168 8.28332 1.56578 6.86225 -0.008102 0.023410 -0.022096 5.51873 6.41029 6.81286 -0.002428 -0.001409 -0.010508 15.20880 8.78239 6.85347 0.000667 0.011142 -0.025529 13.80664 6.39782 6.83724 0.005528 0.009643 -0.002198 12.43537 8.77522 6.85354 0.002887 0.017079 -0.015084 2.73198 1.56256 6.86510 -0.010395 0.000736 0.002852 12.41962 3.97680 6.86281 -0.015766 0.014154 0.001460 11.05124 1.57315 6.85772 -0.003305 0.010894 -0.008403 9.67578 3.97384 6.85342 -0.009046 0.011557 -0.032134 9.66494 8.77219 6.85606 0.001099 0.009053 -0.011088 8.29332 6.38483 6.85961 -0.006430 0.010001 -0.056761 6.89696 8.77904 6.85064 -0.001498 0.008942 -0.025605 11.04804 6.37636 6.85799 -0.004932 0.012858 -0.012965 7.69367 3.51872 9.30966 -0.057449 0.202512 -0.160022 7.59661 5.07853 9.15025 0.298792 0.301360 -0.141331 5.32689 4.38813 9.32214 -0.034331 -0.093654 0.019611 4.16643 5.42780 9.28075 -0.058297 -0.451481 -0.084565 7.07142 4.28106 9.35613 -0.109851 -0.691736 0.237862 4.33975 4.45382 9.24293 -0.089564 0.304359 -0.019929 8.72977 4.29158 11.67652 0.155746 0.083529 0.139489 6.57469 5.51449 11.96545 -0.218748 0.591212 0.130482 7.31370 4.28138 11.98183 0.123913 -0.536558 0.125051 ----------------------------------------------------------------------------------- total drift: 0.000345 0.000412 -0.001261 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4171168145 eV energy without entropy= -455.4182221500 energy(sigma->0) = -455.41748526 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.201 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.201 7.791 6 0.376 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 0.213 7.204 7.792 10 0.375 0.214 7.202 7.791 11 0.375 0.213 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 0.213 7.203 7.791 15 0.375 0.214 7.202 7.791 16 0.376 0.213 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.197 7.836 19 0.365 0.273 7.197 7.835 20 0.365 0.272 7.197 7.835 21 0.365 0.272 7.197 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.197 7.835 24 0.365 0.272 7.199 7.836 25 0.365 0.273 7.197 7.836 26 0.366 0.274 7.197 7.836 27 0.365 0.273 7.198 7.836 28 0.365 0.272 7.199 7.836 29 0.366 0.273 7.195 7.834 30 0.365 0.272 7.196 7.833 31 0.364 0.272 7.200 7.837 32 0.365 0.273 7.195 7.833 33 0.366 0.275 7.194 7.835 34 0.365 0.272 7.199 7.836 35 0.366 0.274 7.191 7.830 36 0.365 0.272 7.198 7.835 37 0.365 0.271 7.199 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.199 7.837 41 0.365 0.272 7.198 7.834 42 0.367 0.274 7.196 7.837 43 0.367 0.275 7.198 7.839 44 0.366 0.273 7.199 7.837 45 0.365 0.272 7.199 7.836 46 0.365 0.273 7.197 7.835 47 0.366 0.274 7.199 7.839 48 0.365 0.273 7.199 7.837 49 0.369 0.227 7.209 7.805 50 0.374 0.212 7.211 7.796 51 0.352 0.224 7.184 7.760 52 0.375 0.214 7.207 7.797 53 0.377 0.217 7.216 7.810 54 0.376 0.216 7.201 7.793 55 0.377 0.217 7.209 7.803 56 0.376 0.216 7.200 7.793 57 0.374 0.212 7.207 7.793 58 0.375 0.214 7.205 7.794 59 0.376 0.215 7.201 7.792 60 0.376 0.217 7.206 7.799 61 0.377 0.217 7.199 7.792 62 0.378 0.217 7.209 7.805 63 0.376 0.217 7.199 7.792 64 0.377 0.216 7.200 7.793 65 1.150 0.618 0.346 2.114 66 1.160 0.641 0.355 2.155 67 1.151 0.687 0.344 2.182 68 1.156 0.609 0.340 2.104 69 0.147 0.643 0.000 0.790 70 0.148 0.637 0.000 0.785 71 0.155 0.624 0.000 0.779 72 0.155 0.625 0.000 0.780 73 0.520 0.699 0.115 1.334 -------------------------------------------------- tot 29.42 21.39 462.32 513.13 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): 6807.952 User time (sec): 5197.142 System time (sec): 1610.809 Elapsed time (sec): 6820.873 Maximum memory used (kb): 217908. Average memory used (kb): N/A Minor page faults: 572494 Major page faults: 6 Voluntary context switches: 3737