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 2024.09.22 04:55:45 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 19 2.80 18 2.80 2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80 19 2.81 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.80 19 2.80 4 0.164 0.915 1.000- 2 2.77 12 2.77 6 2.77 3 2.77 9 2.77 8 2.77 32 2.80 26 2.80 23 2.80 5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80 20 2.81 6 0.914 0.165 1.000- 7 2.77 5 2.77 13 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 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80 18 2.80 8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 32 2.80 30 2.80 28 2.80 10 0.914 0.665 1.000- 11 2.77 5 2.77 1 2.77 16 2.77 12 2.77 9 2.77 28 2.79 17 2.79 20 2.82 11 0.664 0.915 1.000- 10 2.77 9 2.77 1 2.77 2 2.77 15 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 10 2.77 3 2.77 14 2.77 16 2.78 28 2.79 26 2.79 27 2.80 13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.78 30 2.80 29 2.80 31 2.80 14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.80 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 2.78 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 2.78 27 2.79 20 2.80 22 2.81 17 0.747 0.748 0.079- 40 2.77 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.78 30 2.78 10 2.79 1 2.80 11 2.80 18 0.748 0.498 0.079- 41 2.77 17 2.77 36 2.77 29 2.77 19 2.77 25 2.77 24 2.77 44 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 18 2.77 41 2.77 26 2.77 23 2.77 25 2.77 1 2.80 3 2.80 2 2.81 20 0.998 0.498 0.080- 24 2.76 34 2.76 36 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.78 35 2.79 16 2.80 5 2.81 10 2.82 21 0.497 0.998 0.079- 23 2.77 19 2.77 38 2.77 31 2.77 37 2.77 17 2.77 30 2.77 39 2.77 22 2.78 15 2.79 2 2.80 11 2.80 22 0.247 0.249 0.080- 33 2.75 24 2.76 39 2.76 20 2.76 31 2.76 27 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- 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77 39 2.77 46 2.77 22 2.77 8 2.79 2 2.80 4 2.80 24 0.998 0.249 0.080- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 8 2.80 35 2.80 5 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 18 2.77 19 2.77 31 2.77 27 2.77 41 2.78 26 2.78 7 2.79 14 2.80 3 2.80 26 0.247 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.78 25 2.78 32 2.78 27 2.78 3 2.79 12 2.79 4 2.80 27 0.247 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 2.79 14 2.80 12 2.80 28 0.997 0.748 0.079- 47 2.76 40 2.76 20 2.77 17 2.77 27 2.77 26 2.78 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 48 2.77 18 2.77 44 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 31 2.77 21 2.77 48 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 30 2.77 25 2.77 29 2.78 33 2.79 15 2.79 14 2.80 13 2.80 32 0.997 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 30 2.78 24 2.78 26 2.78 46 2.78 28 2.78 6 2.79 4 2.80 9 2.80 33 0.330 0.332 0.157- 49 2.73 35 2.74 22 2.75 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78 31 2.79 42 2.79 50 2.81 51 2.86 34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 53 2.77 40 2.78 36 2.78 43 2.78 28 2.78 47 2.78 55 2.80 51 2.85 35 0.082 0.332 0.159- 33 2.74 34 2.76 36 2.77 39 2.78 44 2.78 46 2.78 22 2.78 58 2.79 57 2.79 20 2.79 51 2.80 24 2.80 36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 18 2.77 38 2.77 35 2.77 17 2.77 34 2.78 40 2.78 55 2.79 64 2.81 58 2.81 37 0.581 0.081 0.157- 42 2.76 31 2.77 30 2.77 21 2.77 40 2.77 39 2.77 38 2.77 48 2.78 33 2.78 50 2.80 52 2.81 56 2.81 38 0.581 0.831 0.157- 19 2.76 17 2.77 36 2.77 21 2.77 39 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.81 64 2.81 39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.76 38 2.77 23 2.77 37 2.77 21 2.77 35 2.78 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 2.77 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 0.581 0.580 0.157- 43 2.77 18 2.77 36 2.77 19 2.77 42 2.77 44 2.77 25 2.78 38 2.78 45 2.79 60 2.80 62 2.80 64 2.81 42 0.582 0.330 0.156- 29 2.75 49 2.76 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.78 43 2.79 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 2.79 53 2.79 62 2.82 44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78 35 2.78 60 2.80 58 2.80 59 2.81 45 0.330 0.832 0.157- 39 2.76 19 2.76 43 2.76 23 2.77 46 2.77 26 2.77 47 2.77 38 2.78 41 2.79 63 2.80 62 2.81 61 2.81 46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.76 47 2.77 45 2.77 48 2.77 23 2.77 32 2.78 35 2.78 63 2.80 59 2.81 57 2.81 47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.78 43 2.78 34 2.78 54 2.82 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 2.78 54 2.80 59 2.81 52 2.81 49 0.415 0.414 0.233- 65 2.64 66 2.70 33 2.73 42 2.76 43 2.77 52 2.78 60 2.78 50 2.79 62 2.79 53 2.80 51 2.81 50 0.415 0.162 0.236- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.81 51 2.82 51 0.161 0.416 0.238- 67 2.71 68 2.75 58 2.76 55 2.77 57 2.78 35 2.80 49 2.81 53 2.81 50 2.82 34 2.85 33 2.86 52 0.665 0.163 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.81 37 2.81 42 2.83 53 0.163 0.668 0.234- 63 2.74 54 2.75 34 2.77 47 2.78 62 2.78 43 2.79 55 2.80 49 2.80 51 2.81 54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81 47 2.82 55 0.912 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.77 36 2.79 40 2.79 58 2.79 53 2.80 34 2.80 56 0.664 0.914 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81 40 2.81 57 0.165 0.163 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.78 35 2.79 58 2.79 46 2.81 39 2.81 58 0.913 0.414 0.237- 60 2.74 51 2.76 64 2.76 59 2.77 35 2.79 57 2.79 55 2.79 44 2.80 36 2.81 59 0.915 0.164 0.236- 54 2.76 58 2.77 60 2.77 57 2.77 63 2.77 52 2.77 48 2.81 46 2.81 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 2.81 45 2.81 62 0.415 0.665 0.236- 66 2.70 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 0.915 0.236- 53 2.74 57 2.75 59 2.77 61 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 2.81 41 2.81 38 2.81 65 0.516 0.367 0.318- 69 0.98 66 1.57 49 2.64 66 0.424 0.529 0.314- 69 0.99 65 1.57 67 2.42 49 2.70 62 2.70 67 0.251 0.458 0.320- 70 0.99 68 1.55 66 2.42 51 2.71 68 0.093 0.567 0.319- 70 0.98 67 1.55 51 2.75 69 0.420 0.444 0.321- 65 0.98 66 0.99 70 0.157 0.467 0.319- 68 0.98 67 0.99 71 0.566 0.446 0.403- 72 0.308 0.575 0.412- 73 0.439 0.444 0.413- 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) 0.663641060 0.664960230 0.999881910 0.413899030 0.914726330 0.999734680 0.413927610 0.665075480 0.999916530 0.163785470 0.915003040 0.999619450 0.913935500 0.414775300 0.000188820 0.913753810 0.165039530 0.999881420 0.663998770 0.414777620 0.999742370 0.163847240 0.165122530 0.000258000 0.913574880 0.915115140 0.999639720 0.913623860 0.664836370 0.999964060 0.663828730 0.914816500 0.999717280 0.163728150 0.665028600 0.999864070 0.664098440 0.164682890 0.999826990 0.413918790 0.414704080 0.999806250 0.413738390 0.164699300 0.000121830 0.163706320 0.414694620 0.000154630 0.747363560 0.747736090 0.078908280 0.747515790 0.497987110 0.078967860 0.497540730 0.747913510 0.079110800 0.997927510 0.497619910 0.079555500 0.497301060 0.997835680 0.078943420 0.247317570 0.248547650 0.079832990 0.247667020 0.998131810 0.078835760 0.998296380 0.248623890 0.079518290 0.497645750 0.497760430 0.078659340 0.247412090 0.748190500 0.078675130 0.247358670 0.497783140 0.078953280 0.997332670 0.747707460 0.078690310 0.747689710 0.248062870 0.078946730 0.747169170 0.998263500 0.078879700 0.496808990 0.248060360 0.078930580 0.997254480 0.998783500 0.078637630 0.329683580 0.331645430 0.157297040 0.081050270 0.581110080 0.156991630 0.081958610 0.332111060 0.158568390 0.830670740 0.580900620 0.156872210 0.580644030 0.081401600 0.156775610 0.581150780 0.830995470 0.156717450 0.330921860 0.080564660 0.157001610 0.830889220 0.831661200 0.156340950 0.581445090 0.580289780 0.156775700 0.581743390 0.330148420 0.156163460 0.331086100 0.582013020 0.156007880 0.832038710 0.330554820 0.156741180 0.330424090 0.831677690 0.156530950 0.081015970 0.081869580 0.156802180 0.079822140 0.832773080 0.155888880 0.831126900 0.081440420 0.156757110 0.414757020 0.413927350 0.233354760 0.414978320 0.162217000 0.236050220 0.160817710 0.415978110 0.238456380 0.665212880 0.163083840 0.236270140 0.163401580 0.667903090 0.234396410 0.914073020 0.914910680 0.235957120 0.911576780 0.666698870 0.235474000 0.664253960 0.914031050 0.236040960 0.164648980 0.162950810 0.236656190 0.912620100 0.414334610 0.236526730 0.914607700 0.163911350 0.236227810 0.665606120 0.413875590 0.235868250 0.414576840 0.913863070 0.236168720 0.415208930 0.665361510 0.235918620 0.164544940 0.914603740 0.235870680 0.664215390 0.664238970 0.236220670 0.516353140 0.366655730 0.317940690 0.423598390 0.529423550 0.314122130 0.250748630 0.457680950 0.320316810 0.092951980 0.567185210 0.318717440 0.420380840 0.443712130 0.321087390 0.157349630 0.466537460 0.318819220 0.566173510 0.446440970 0.403215590 0.307797350 0.574565580 0.412024760 0.439431780 0.444006250 0.413483850 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) 0.66364106 0.66496023 0.99988191 0.41389903 0.91472633 0.99973468 0.41392761 0.66507548 0.99991653 0.16378547 0.91500304 0.99961945 0.91393550 0.41477530 0.00018882 0.91375381 0.16503953 0.99988142 0.66399877 0.41477762 0.99974237 0.16384724 0.16512253 0.00025800 0.91357488 0.91511514 0.99963972 0.91362386 0.66483637 0.99996406 0.66382873 0.91481650 0.99971728 0.16372815 0.66502860 0.99986407 0.66409844 0.16468289 0.99982699 0.41391879 0.41470408 0.99980625 0.41373839 0.16469930 0.00012183 0.16370632 0.41469462 0.00015463 0.74736356 0.74773609 0.07890828 0.74751579 0.49798711 0.07896786 0.49754073 0.74791351 0.07911080 0.99792751 0.49761991 0.07955550 0.49730106 0.99783568 0.07894342 0.24731757 0.24854765 0.07983299 0.24766702 0.99813181 0.07883576 0.99829638 0.24862389 0.07951829 0.49764575 0.49776043 0.07865934 0.24741209 0.74819050 0.07867513 0.24735867 0.49778314 0.07895328 0.99733267 0.74770746 0.07869031 0.74768971 0.24806287 0.07894673 0.74716917 0.99826350 0.07887970 0.49680899 0.24806036 0.07893058 0.99725448 0.99878350 0.07863763 0.32968358 0.33164543 0.15729704 0.08105027 0.58111008 0.15699163 0.08195861 0.33211106 0.15856839 0.83067074 0.58090062 0.15687221 0.58064403 0.08140160 0.15677561 0.58115078 0.83099547 0.15671745 0.33092186 0.08056466 0.15700161 0.83088922 0.83166120 0.15634095 0.58144509 0.58028978 0.15677570 0.58174339 0.33014842 0.15616346 0.33108610 0.58201302 0.15600788 0.83203871 0.33055482 0.15674118 0.33042409 0.83167769 0.15653095 0.08101597 0.08186958 0.15680218 0.07982214 0.83277308 0.15588888 0.83112690 0.08144042 0.15675711 0.41475702 0.41392735 0.23335476 0.41497832 0.16221700 0.23605022 0.16081771 0.41597811 0.23845638 0.66521288 0.16308384 0.23627014 0.16340158 0.66790309 0.23439641 0.91407302 0.91491068 0.23595712 0.91157678 0.66669887 0.23547400 0.66425396 0.91403105 0.23604096 0.16464898 0.16295081 0.23665619 0.91262010 0.41433461 0.23652673 0.91460770 0.16391135 0.23622781 0.66560612 0.41387559 0.23586825 0.41457684 0.91386307 0.23616872 0.41520893 0.66536151 0.23591862 0.16454494 0.91460374 0.23587068 0.66421539 0.66423897 0.23622067 0.51635314 0.36665573 0.31794069 0.42359839 0.52942355 0.31412213 0.25074863 0.45768095 0.32031681 0.09295198 0.56718521 0.31871744 0.42038084 0.44371213 0.32108739 0.15734963 0.46653746 0.31881922 0.56617351 0.44644097 0.40321559 0.30779735 0.57456558 0.41202476 0.43943178 0.44400625 0.41348385 position of ions in cartesian coordinates (Angst): 11.04389542 6.38464012 29.04897993 9.65959641 8.78277852 29.04470254 8.27598634 6.38574670 29.04998573 6.88814640 8.78543536 29.04135484 12.43199718 3.98248031 0.00548568 11.04558512 1.58463312 29.04896570 9.66098660 3.98250258 29.04492596 2.73190635 1.58543005 0.00749552 15.20160776 8.78651169 29.04194373 13.81474302 6.38345087 29.05136659 12.43104176 8.78364429 29.04419703 5.50179016 6.38529658 29.04846164 8.27570407 1.58120883 29.04738437 6.88796729 3.98179649 29.04678183 5.50007829 1.58136639 0.00353946 4.11383431 3.98170565 0.00449237 12.43098219 7.17941558 2.29247576 11.04819904 4.78144156 2.29420670 9.66220506 7.18111909 2.29835945 13.82245309 4.77791588 2.31127906 11.04497884 9.58075600 2.29349666 4.11979647 2.38643941 2.31934082 8.27895288 9.58359930 2.29036888 12.44624580 2.38717143 2.31019802 8.27665839 4.77926509 2.28524345 6.89058941 7.18377862 2.28570219 5.50187655 4.77948314 2.29378312 15.20220591 7.17914069 2.28614321 9.66468482 2.38178478 2.29359283 13.81761310 9.58486373 2.29164544 6.88318154 2.38176068 2.29312363 16.59316643 9.58985653 2.28461273 5.49362852 3.18430580 4.56985821 4.11995071 5.57954982 4.56098532 2.74970784 3.18877656 4.60679400 12.42975650 5.57753868 4.55751588 6.88878776 0.78158046 4.55470941 11.04974196 7.97883359 4.55301973 4.11550359 0.77354455 4.56127526 13.82225742 7.98522562 4.54208149 9.66323057 5.57167368 4.55471203 8.27989174 3.16993220 4.53692498 6.89707826 5.58821943 4.53240501 11.05714369 3.17383427 4.55370914 8.27374217 7.98538395 4.54760145 1.35205583 0.78607379 4.55548134 5.50141574 7.99590137 4.52894777 9.66608140 0.78195319 4.55417194 6.89295490 3.97433868 6.77951833 5.50006477 1.55753250 6.85782794 4.08892354 3.99402913 6.92773269 8.27919550 1.56585549 6.86421715 5.51410410 6.41289610 6.80978078 15.20599717 8.78454856 6.85512316 13.80237192 6.40133373 6.84108736 12.43140214 8.77610276 6.85755892 2.72875634 1.56457820 6.87543283 12.41497053 3.97824901 6.87167171 11.04879810 1.57380086 6.86298736 9.67380677 3.97384171 6.85254128 9.66232578 8.77448990 6.86127066 8.29177780 6.38849302 6.85400465 6.89435306 8.78160147 6.85261187 11.04626469 6.37771491 6.86277993 7.75729304 3.52045848 9.23694351 7.63122566 5.08327970 9.12600514 5.31715622 4.39444048 9.30597553 4.17471196 5.44584967 9.25950997 7.12041606 4.26031834 9.32836273 4.33074650 4.47947659 9.26246693 8.75193195 4.28651940 11.71438493 6.59759372 5.51671256 11.97031256 7.33326236 4.26314235 12.01270264 -------------------------------------------------------------------------------------------------------- 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 4690 (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) : 0.4215520E+04 (-0.2537992E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14405.253398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010424 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64180123 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400667.42289950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.13206004 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00204810 eigenvalues EBANDS = 2463.14209699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.51962515 eV energy without entropy = 4215.52167325 energy(sigma->0) = 4215.52030785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4321580E+04 (-0.3926207E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14405.253398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010424 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64180123 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400667.42289950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.13206004 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00221745 eigenvalues EBANDS = -1858.43778072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.06042191 eV energy without entropy = -106.05820446 energy(sigma->0) = -106.05968276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) :-0.3213689E+03 (-0.3002607E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14405.253398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010424 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64180123 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400667.42289950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.13206004 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00976787 eigenvalues EBANDS = -2179.81863697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.42929284 eV energy without entropy = -427.43906071 energy(sigma->0) = -427.43254880 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.8504079E+01 (-0.8405101E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14405.253398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010424 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64180123 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400667.42289950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.13206004 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01186846 eigenvalues EBANDS = -2188.32481684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.93337212 eV energy without entropy = -435.94524058 energy(sigma->0) = -435.93732828 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11152 total energy-change (2. order) :-0.2901006E+00 (-0.2893039E+00) number of electron 674.0000008 magnetization 69.8724129 augmentation part 188.3603761 magnetization 53.6382953 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14405.253398 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99172E+01 rms(broyden)= 0.99168E+01 rms(prec ) = 0.99928E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64180123 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400667.42289950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.13206004 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01188349 eigenvalues EBANDS = -2188.61493251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.22347276 eV energy without entropy = -436.23535625 energy(sigma->0) = -436.22743392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9713 total energy-change (2. order) : 0.4728456E+02 (-0.1104716E+02) number of electron 674.0000009 magnetization 67.0827968 augmentation part 199.3726033 magnetization 50.5379069 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.800177 electrons x Angstroem Tr[quadrupol] -14392.555536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018732 eV added-field ion interaction 37.949926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71778E+01 rms(broyden)= 0.71771E+01 rms(prec ) = 0.76754E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9140 0.9140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.58341978 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -399812.04765408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62635291 PAW double counting = 52046.06260163 -50337.80341533 entropy T*S EENTRO = 0.01850490 eigenvalues EBANDS = -2949.55541094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.93891033 eV energy without entropy = -388.95741522 energy(sigma->0) = -388.94507863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11247 total energy-change (2. order) :-0.3907756E+03 (-0.4146361E+02) number of electron 674.0000008 magnetization 65.5173049 augmentation part 182.0064247 magnetization 47.4555954 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.255007 electrons x Angstroem Tr[quadrupol] -14404.468582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.144613 eV added-field ion interaction -240.667867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14614E+02 rms(broyden)= 0.14614E+02 rms(prec ) = 0.19597E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6134 1.0742 0.1527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1111.83974543 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400660.01862788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.88930079 PAW double counting = 55995.71988800 -54320.84917014 entropy T*S EENTRO = -0.00575935 eigenvalues EBANDS = -2171.46658771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -779.71452005 eV energy without entropy = -779.70876071 energy(sigma->0) = -779.71260027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10063 total energy-change (2. order) : 0.2826936E+03 (-0.1116908E+02) number of electron 674.0000008 magnetization 62.7417202 augmentation part 196.1059308 magnetization 50.3723005 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.435680 electrons x Angstroem Tr[quadrupol] -14407.832389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.173558 eV added-field ion interaction 93.715303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90748E+01 rms(broyden)= 0.90745E+01 rms(prec ) = 0.10275E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6312 1.4042 0.3287 0.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1447.19397035 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400382.04032505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.98401904 PAW double counting = 57934.85965050 -56284.40130059 entropy T*S EENTRO = -0.02368739 eigenvalues EBANDS = -2477.76996284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.02094519 eV energy without entropy = -496.99725780 energy(sigma->0) = -497.01304939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) : 0.8254989E+02 (-0.6649793E+01) number of electron 674.0000009 magnetization 60.3443235 augmentation part 200.8049491 magnetization 48.5356089 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.242867 electrons x Angstroem Tr[quadrupol] -14385.834444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001726 eV added-field ion interaction -10.793786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55551E+01 rms(broyden)= 0.55550E+01 rms(prec ) = 0.73049E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7069 1.6904 0.6330 0.3825 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.85671357 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -399763.98061706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.33362791 PAW double counting = 60624.51767893 -59003.14600416 entropy T*S EENTRO = -0.00814729 eigenvalues EBANDS = -2884.22099622 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47105351 eV energy without entropy = -414.46290623 energy(sigma->0) = -414.46833775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10346 total energy-change (2. order) : 0.1726291E+02 (-0.4107620E+01) number of electron 674.0000009 magnetization 58.5999763 augmentation part 199.9216749 magnetization 43.8945179 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.404270 electrons x Angstroem Tr[quadrupol] -14411.379247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.169110 eV added-field ion interaction -92.506784 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43208E+01 rms(broyden)= 0.43202E+01 rms(prec ) = 0.62169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6934 1.8376 0.6203 0.5163 0.3669 0.1257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1260.97633079 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400413.48597351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.07625945 PAW double counting = 61097.70113649 -59469.21275272 entropy T*S EENTRO = -0.02740252 eigenvalues EBANDS = -2143.41243113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.20814235 eV energy without entropy = -397.18073983 energy(sigma->0) = -397.19900818 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10338 total energy-change (2. order) : 0.4308246E+01 (-0.2501814E+01) number of electron 674.0000009 magnetization 56.8909272 augmentation part 199.2943240 magnetization 40.9557952 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.671971 electrons x Angstroem Tr[quadrupol] -14424.523890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013210 eV added-field ion interaction -27.859698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47046E+01 rms(broyden)= 0.47043E+01 rms(prec ) = 0.59719E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6751 2.1350 0.7244 0.4302 0.4302 0.1277 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.77931701 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400643.97912991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69586296 PAW double counting = 61564.72767017 -59937.77881803 entropy T*S EENTRO = -0.00864231 eigenvalues EBANDS = -1974.51284735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.89989667 eV energy without entropy = -392.89125436 energy(sigma->0) = -392.89701590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9962 total energy-change (2. order) : 0.1641741E+02 (-0.7785688E+00) number of electron 674.0000009 magnetization 55.8944462 augmentation part 200.3892087 magnetization 39.7415638 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.006765 electrons x Angstroem Tr[quadrupol] -14416.604037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.300654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30073E+01 rms(broyden)= 0.30064E+01 rms(prec ) = 0.38316E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6377 2.0738 0.6121 0.6121 0.3898 0.3898 0.1267 0.2600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.35157036 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400453.40026619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03433326 PAW double counting = 62291.34262557 -60673.50513135 entropy T*S EENTRO = 0.01035194 eigenvalues EBANDS = -2166.49266085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.48248646 eV energy without entropy = -376.49283840 energy(sigma->0) = -376.48593711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10159 total energy-change (2. order) : 0.6006010E+00 (-0.3330717E+00) number of electron 674.0000009 magnetization 55.2640575 augmentation part 200.8199090 magnetization 39.2487355 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.213382 electrons x Angstroem Tr[quadrupol] -14411.308354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001332 eV added-field ion interaction 6.300137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24557E+01 rms(broyden)= 0.24557E+01 rms(prec ) = 0.31828E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6000 2.0901 0.5831 0.4820 0.4820 0.4069 0.4069 0.1270 0.2221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.95103019 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400334.47621995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.37850921 PAW double counting = 62127.63421191 -60508.96947246 entropy T*S EENTRO = -0.00011214 eigenvalues EBANDS = -2290.57652297 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.88188542 eV energy without entropy = -375.88177328 energy(sigma->0) = -375.88184804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10134 total energy-change (2. order) : 0.1457100E+01 (-0.1361652E+00) number of electron 674.0000009 magnetization 53.8616322 augmentation part 200.9077829 magnetization 38.1514397 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.245258 electrons x Angstroem Tr[quadrupol] -14408.675724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001760 eV added-field ion interaction 9.436568 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16545E+01 rms(broyden)= 0.16545E+01 rms(prec ) = 0.20118E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6186 2.1319 0.7125 0.7125 0.6072 0.4218 0.4218 0.1269 0.2395 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.08703395 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400273.57754356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.84131014 PAW double counting = 62139.73438848 -60521.26065309 entropy T*S EENTRO = -0.01381821 eigenvalues EBANDS = -2351.41219391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.42478540 eV energy without entropy = -374.41096719 energy(sigma->0) = -374.42017933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10465 total energy-change (2. order) :-0.2570889E+01 (-0.1294770E+00) number of electron 674.0000009 magnetization 52.0981521 augmentation part 201.0402975 magnetization 36.3326474 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.343369 electrons x Angstroem Tr[quadrupol] -14402.757057 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003449 eV added-field ion interaction 10.138030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12018E+01 rms(broyden)= 0.12017E+01 rms(prec ) = 0.12959E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6244 2.1097 0.8770 0.8770 0.5447 0.5447 0.3640 0.3640 0.1269 0.2381 0.1982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.78680610 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400164.24340595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.84942682 PAW double counting = 62217.53238945 -60599.91630672 entropy T*S EENTRO = -0.00708198 eigenvalues EBANDS = -2460.17419339 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.99567486 eV energy without entropy = -376.98859288 energy(sigma->0) = -376.99331420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10437 total energy-change (2. order) :-0.5044010E+01 (-0.1097849E+00) number of electron 674.0000009 magnetization 49.2552734 augmentation part 201.0352479 magnetization 33.8288329 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.448769 electrons x Angstroem Tr[quadrupol] -14400.931630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005892 eV added-field ion interaction 26.639533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13181E+01 rms(broyden)= 0.13181E+01 rms(prec ) = 0.15760E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6509 1.9667 1.1155 1.1155 0.6540 0.6540 0.3685 0.3685 0.3568 0.1269 0.2483 0.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.28586647 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400122.95853540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.91437805 PAW double counting = 62169.47527392 -60550.58708817 entropy T*S EENTRO = -0.01168196 eigenvalues EBANDS = -2521.33458807 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.03968437 eV energy without entropy = -382.02800240 energy(sigma->0) = -382.03579038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11277 total energy-change (2. order) :-0.5375738E+01 (-0.1967400E+00) number of electron 674.0000009 magnetization 46.8375856 augmentation part 200.6579619 magnetization 32.0334189 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.582230 electrons x Angstroem Tr[quadrupol] -14401.207812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009917 eV added-field ion interaction 39.773434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10070E+01 rms(broyden)= 0.10069E+01 rms(prec ) = 0.11166E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6705 1.7992 1.7992 0.9780 0.6819 0.6819 0.5811 0.3672 0.3672 0.1269 0.2536 0.2265 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.41574219 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400136.44489027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.76534767 PAW double counting = 62044.40666520 -60422.42105327 entropy T*S EENTRO = -0.00325573 eigenvalues EBANDS = -2526.31066933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.41542274 eV energy without entropy = -387.41216701 energy(sigma->0) = -387.41433750 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10662 total energy-change (2. order) :-0.3640536E+01 (-0.9553128E-01) number of electron 674.0000009 magnetization 44.7277618 augmentation part 200.5029681 magnetization 30.3228694 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.708038 electrons x Angstroem Tr[quadrupol] -14401.216719 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014666 eV added-field ion interaction 52.592747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68879E+00 rms(broyden)= 0.68876E+00 rms(prec ) = 0.72760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6728 1.9627 1.9627 0.6668 0.6668 0.8512 0.7126 0.3811 0.3811 0.3713 0.1269 0.2406 0.2406 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.23030590 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400135.13807461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.25762527 PAW double counting = 62027.83778399 -60404.91734311 entropy T*S EENTRO = -0.00964659 eigenvalues EBANDS = -2542.49330037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.05595872 eV energy without entropy = -391.04631213 energy(sigma->0) = -391.05274319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10464 total energy-change (2. order) :-0.3090307E+01 (-0.4863402E-01) number of electron 674.0000009 magnetization 41.6136477 augmentation part 200.4940406 magnetization 27.8337594 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.777672 electrons x Angstroem Tr[quadrupol] -14400.289531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017693 eV added-field ion interaction 55.444825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65459E+00 rms(broyden)= 0.65458E+00 rms(prec ) = 0.72510E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7073 2.1265 2.1265 0.8575 0.8575 0.6988 0.6988 0.6673 0.3850 0.3850 0.1269 0.3163 0.2463 0.2271 0.1828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.07935740 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400117.72135824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.00929141 PAW double counting = 62056.09047872 -60433.45388198 entropy T*S EENTRO = -0.01357700 eigenvalues EBANDS = -2563.31326686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.14626575 eV energy without entropy = -394.13268875 energy(sigma->0) = -394.14174009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11484 total energy-change (2. order) :-0.3623626E+01 (-0.9812792E-01) number of electron 674.0000009 magnetization 38.2026423 augmentation part 200.4987456 magnetization 25.4887684 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.796601 electrons x Angstroem Tr[quadrupol] -14399.692497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018565 eV added-field ion interaction 56.794385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71998E+00 rms(broyden)= 0.71998E+00 rms(prec ) = 0.84300E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7294 2.2898 2.2898 1.0563 1.0563 0.6861 0.6861 0.6386 0.3763 0.3763 0.4108 0.1269 0.2964 0.2424 0.2260 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1410.42804609 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400103.99247599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.51794108 PAW double counting = 62051.92902023 -60429.49305245 entropy T*S EENTRO = -0.01724423 eigenvalues EBANDS = -2579.31881693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.76989139 eV energy without entropy = -397.75264716 energy(sigma->0) = -397.76414332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11974 total energy-change (2. order) :-0.3045000E+01 (-0.1117014E+00) number of electron 674.0000009 magnetization 35.0100927 augmentation part 200.4291282 magnetization 23.6373121 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.799913 electrons x Angstroem Tr[quadrupol] -14399.610586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018719 eV added-field ion interaction 49.870620 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69318E+00 rms(broyden)= 0.69317E+00 rms(prec ) = 0.80094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7538 2.4931 2.4931 1.2241 1.2241 0.6672 0.6672 0.6077 0.6077 0.3772 0.3772 0.1269 0.3227 0.1826 0.2379 0.2368 0.2155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.50412615 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400109.08803955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.41877065 PAW double counting = 62014.76630591 -60392.18482542 entropy T*S EENTRO = -0.01733404 eigenvalues EBANDS = -2568.39058555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.81489105 eV energy without entropy = -400.79755701 energy(sigma->0) = -400.80911304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11797 total energy-change (2. order) :-0.2731109E+01 (-0.8719702E-01) number of electron 674.0000009 magnetization 29.3057955 augmentation part 200.3328575 magnetization 19.0985324 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.733443 electrons x Angstroem Tr[quadrupol] -14400.271017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015738 eV added-field ion interaction 43.538219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59253E+00 rms(broyden)= 0.59252E+00 rms(prec ) = 0.68204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8296 3.7660 2.4076 1.3772 1.3772 0.6715 0.6715 0.6868 0.6868 0.3794 0.3794 0.4208 0.1269 0.2974 0.2453 0.2270 0.1826 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.17470659 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400125.15010337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.35384662 PAW double counting = 61947.65136360 -60324.66275613 entropy T*S EENTRO = -0.01573879 eigenvalues EBANDS = -2547.07400927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.54599995 eV energy without entropy = -403.53026116 energy(sigma->0) = -403.54075368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12949 total energy-change (2. order) :-0.4173105E+01 (-0.1963140E+00) number of electron 674.0000009 magnetization 26.0569547 augmentation part 200.1160197 magnetization 18.1171305 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.521548 electrons x Angstroem Tr[quadrupol] -14401.836687 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007958 eV added-field ion interaction 24.735425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61811E+00 rms(broyden)= 0.61810E+00 rms(prec ) = 0.72871E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8578 4.4998 2.4956 1.4290 1.4290 0.6782 0.6782 0.6872 0.6872 0.5397 0.3798 0.3798 0.1269 0.2975 0.2897 0.2390 0.2294 0.1826 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.37969218 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400164.38945620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.20337576 PAW double counting = 61821.05586798 -60197.35480790 entropy T*S EENTRO = -0.02186216 eigenvalues EBANDS = -2490.76860524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.71910478 eV energy without entropy = -407.69724262 energy(sigma->0) = -407.71181739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11795 total energy-change (2. order) :-0.1996132E+01 (-0.6292236E-01) number of electron 674.0000009 magnetization 25.0853428 augmentation part 200.0033456 magnetization 18.6965604 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.327176 electrons x Angstroem Tr[quadrupol] -14403.340311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003132 eV added-field ion interaction 13.564615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64557E+00 rms(broyden)= 0.64556E+00 rms(prec ) = 0.77749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8134 4.4850 2.4824 1.4251 1.4251 0.6776 0.6776 0.6897 0.6897 0.5382 0.3797 0.3797 0.1269 0.3022 0.2868 0.2399 0.2290 0.1826 0.1924 0.0443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.21370866 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400194.85629352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.65401702 PAW double counting = 61737.36341171 -60113.26694069 entropy T*S EENTRO = -0.02196471 eigenvalues EBANDS = -2449.97786562 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.71523637 eV energy without entropy = -409.69327166 energy(sigma->0) = -409.70791480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10557 total energy-change (2. order) :-0.2989620E+00 (-0.7426370E-02) number of electron 674.0000009 magnetization 24.2804514 augmentation part 199.9794721 magnetization 18.3338481 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.293874 electrons x Angstroem Tr[quadrupol] -14404.636947 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002527 eV added-field ion interaction 23.582405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60198E+00 rms(broyden)= 0.60198E+00 rms(prec ) = 0.71577E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7901 4.4730 2.4746 1.4216 1.4216 0.6778 0.6778 0.6935 0.6935 0.5484 0.3797 0.3797 0.2683 0.3023 0.2927 0.2397 0.2292 0.1269 0.1826 0.1925 0.1272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.23210355 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400206.43982516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.40506599 PAW double counting = 61710.87779298 -60086.68287941 entropy T*S EENTRO = -0.02286402 eigenvalues EBANDS = -2448.56028313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.01419841 eV energy without entropy = -409.99133438 energy(sigma->0) = -410.00657707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10751 total energy-change (2. order) :-0.4339594E+00 (-0.4235813E-02) number of electron 674.0000009 magnetization 23.6731810 augmentation part 199.9661772 magnetization 18.1348096 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.273235 electrons x Angstroem Tr[quadrupol] -14405.422765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002184 eV added-field ion interaction 27.632867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59307E+00 rms(broyden)= 0.59307E+00 rms(prec ) = 0.69600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7881 4.4553 2.4644 1.4153 1.4153 0.7289 0.6791 0.6791 0.6953 0.6953 0.5647 0.3798 0.3798 0.1269 0.2952 0.2952 0.2389 0.2292 0.1826 0.1921 0.2186 0.2186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.28290808 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400214.69554439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.00346980 PAW double counting = 61694.34174522 -60070.13243080 entropy T*S EENTRO = -0.02213474 eigenvalues EBANDS = -2444.40286180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.44815784 eV energy without entropy = -410.42602309 energy(sigma->0) = -410.44077959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10593 total energy-change (2. order) :-0.3469333E+00 (-0.1921888E-02) number of electron 674.0000009 magnetization 25.3511867 augmentation part 199.9608963 magnetization 20.1164188 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.193108 electrons x Angstroem Tr[quadrupol] -14405.171240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001091 eV added-field ion interaction 13.191640 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63274E+00 rms(broyden)= 0.63274E+00 rms(prec ) = 0.76050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8317 4.4128 2.4118 1.9996 1.3909 1.3909 0.6829 0.6829 0.6908 0.6908 0.5226 0.5226 0.4455 0.3779 0.3779 0.1269 0.3036 0.2614 0.2418 0.2280 0.1826 0.1927 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.84277411 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400219.69033742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.72516105 PAW double counting = 61683.78263351 -60059.58092578 entropy T*S EENTRO = -0.01923008 eigenvalues EBANDS = -2425.03185729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.79509111 eV energy without entropy = -410.77586102 energy(sigma->0) = -410.78868108 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11577 total energy-change (2. order) : 0.6607551E+00 (-0.5653514E-02) number of electron 674.0000009 magnetization 28.6548274 augmentation part 199.9888416 magnetization 22.5377801 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.288369 electrons x Angstroem Tr[quadrupol] -14404.574003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002433 eV added-field ion interaction 27.442570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68143E+00 rms(broyden)= 0.68142E+00 rms(prec ) = 0.84062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9374 4.6521 4.0907 2.4353 1.3896 1.3896 0.8436 0.8436 0.6783 0.6783 0.6513 0.6513 0.4889 0.3788 0.3788 0.1269 0.3109 0.3109 0.2449 0.2449 0.2265 0.1826 0.1930 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.09236232 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400202.98319952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.42720222 PAW double counting = 61712.34341780 -60088.22743111 entropy T*S EENTRO = -0.02026646 eigenvalues EBANDS = -2455.94311205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.13433601 eV energy without entropy = -410.11406955 energy(sigma->0) = -410.12758052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13983 total energy-change (2. order) : 0.6704775E+00 (-0.1658782E-01) number of electron 674.0000009 magnetization 32.1173636 augmentation part 200.0381140 magnetization 24.2825998 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.318192 electrons x Angstroem Tr[quadrupol] -14402.079371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002962 eV added-field ion interaction 20.787028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88276E+00 rms(broyden)= 0.88275E+00 rms(prec ) = 0.11578E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0356 6.5198 4.8655 2.5053 1.4117 1.4117 0.9328 0.9328 0.6739 0.6739 0.6562 0.6562 0.5512 0.3787 0.3787 0.1269 0.3116 0.3116 0.2885 0.2542 0.2423 0.2274 0.1826 0.1930 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.43629148 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400175.83361719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.59042306 PAW double counting = 61738.96412709 -60114.92242836 entropy T*S EENTRO = -0.02854898 eigenvalues EBANDS = -2476.84679644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.46385855 eV energy without entropy = -409.43530957 energy(sigma->0) = -409.45434222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12988 total energy-change (2. order) : 0.1349950E+01 (-0.9722988E-02) number of electron 674.0000009 magnetization 31.2415268 augmentation part 200.0309400 magnetization 21.7376478 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.391712 electrons x Angstroem Tr[quadrupol] -14400.725097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004489 eV added-field ion interaction 19.746423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87125E+00 rms(broyden)= 0.87124E+00 rms(prec ) = 0.11429E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9903 6.3737 4.8837 2.5039 1.4109 1.4109 0.9339 0.9339 0.6741 0.6741 0.6540 0.6540 0.5524 0.3787 0.3787 0.1269 0.3124 0.3124 0.2882 0.2534 0.2426 0.2273 0.1826 0.1930 0.1676 0.0353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.39415979 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400161.31860818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.20158501 PAW double counting = 61762.39978675 -60138.26778106 entropy T*S EENTRO = -0.01605613 eigenvalues EBANDS = -2490.68368573 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.11390875 eV energy without entropy = -408.09785262 energy(sigma->0) = -408.10855671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10279 total energy-change (2. order) :-0.5415243E+00 (-0.8258674E-03) number of electron 674.0000009 magnetization 24.8860182 augmentation part 200.0307091 magnetization 15.7370260 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.349568 electrons x Angstroem Tr[quadrupol] -14400.716307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003575 eV added-field ion interaction 14.492987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90309E+00 rms(broyden)= 0.90309E+00 rms(prec ) = 0.11902E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9358 5.5548 2.4792 2.4792 2.4760 1.4109 1.4109 0.9923 0.9923 0.6750 0.6750 0.6316 0.6316 0.5658 0.3785 0.3785 0.3455 0.3455 0.1269 0.3016 0.2512 0.2435 0.2274 0.1826 0.2141 0.1930 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.14163752 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400165.10327236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.67430096 PAW double counting = 61752.73742570 -60128.59121685 entropy T*S EENTRO = -0.02172292 eigenvalues EBANDS = -2481.66927587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.65543301 eV energy without entropy = -408.63371009 energy(sigma->0) = -408.64819204 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15407 total energy-change (2. order) :-0.1540847E+01 (-0.3148400E-01) number of electron 674.0000009 magnetization 21.6356022 augmentation part 199.9682029 magnetization 15.6412538 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.117730 electrons x Angstroem Tr[quadrupol] -14403.428933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000405 eV added-field ion interaction 4.529785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98984E+00 rms(broyden)= 0.98983E+00 rms(prec ) = 0.12933E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9615 5.6774 3.1177 3.1177 2.4863 1.4108 1.4108 1.0094 1.0094 0.6748 0.6748 0.6357 0.6357 0.5343 0.3785 0.3785 0.3701 0.3701 0.3025 0.1269 0.2568 0.2410 0.2263 0.2322 0.1826 0.1930 0.1674 0.1390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.18160487 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400205.72935990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.09910517 PAW double counting = 61671.12775516 -60046.77760247 entropy T*S EENTRO = -0.01699917 eigenvalues EBANDS = -2431.25747458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.19628012 eV energy without entropy = -410.17928095 energy(sigma->0) = -410.19061373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12872 total energy-change (2. order) :-0.3316566E-02 (-0.5029780E-02) number of electron 674.0000009 magnetization 5.2265896 augmentation part 199.9303180 magnetization 0.3772300 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.026920 electrons x Angstroem Tr[quadrupol] -14404.823330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 0.955438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91518E+00 rms(broyden)= 0.91518E+00 rms(prec ) = 0.12011E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1198 7.6426 4.5897 4.5897 2.3857 1.4033 1.4033 1.0014 1.0014 0.6747 0.6747 0.6802 0.6802 0.4710 0.4560 0.4560 0.3784 0.3784 0.1269 0.3130 0.3130 0.2868 0.2457 0.2457 0.2272 0.1931 0.1826 0.1677 0.1853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.60764246 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400226.74916622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.96117986 PAW double counting = 61634.75597948 -60010.20454190 entropy T*S EENTRO = -0.00421387 eigenvalues EBANDS = -2406.74316730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.19959669 eV energy without entropy = -410.19538282 energy(sigma->0) = -410.19819206 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17085 total energy-change (2. order) :-0.1359804E+01 (-0.9661414E-01) number of electron 674.0000009 magnetization 3.5641898 augmentation part 199.8581616 magnetization 2.9339494 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.369010 electrons x Angstroem Tr[quadrupol] -14411.444577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003984 eV added-field ion interaction -10.895081 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71562E+00 rms(broyden)= 0.71559E+00 rms(prec ) = 0.88176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1295 10.3874 3.7549 3.7549 2.2573 1.4670 1.4670 0.8272 0.8272 0.6726 0.6726 0.7349 0.6228 0.6228 0.5592 0.5592 0.3784 0.3784 0.3478 0.3478 0.1269 0.2990 0.2549 0.2429 0.2429 0.2270 0.1931 0.1826 0.1676 0.1790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.75316061 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400316.22607401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.47200855 PAW double counting = 61501.64953131 -59876.77867522 entropy T*S EENTRO = 0.00366855 eigenvalues EBANDS = -2305.60971088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.55940029 eV energy without entropy = -411.56306884 energy(sigma->0) = -411.56062314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15499 total energy-change (2. order) :-0.1824027E+01 (-0.2642526E-01) number of electron 674.0000009 magnetization 9.7013183 augmentation part 199.8705907 magnetization 9.4737285 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.466009 electrons x Angstroem Tr[quadrupol] -14413.284446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006353 eV added-field ion interaction -12.368605 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54864E+00 rms(broyden)= 0.54863E+00 rms(prec ) = 0.66209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1147 10.4768 3.3698 3.3698 2.2177 1.5786 1.5786 0.9277 0.9277 0.8918 0.8918 0.6762 0.6762 0.6020 0.6020 0.5574 0.5574 0.3785 0.3785 0.1269 0.3550 0.3083 0.3041 0.2496 0.2443 0.2443 0.2270 0.1931 0.1826 0.1676 0.1794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.27726673 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400338.77104655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.58993023 PAW double counting = 61507.71219118 -59883.35825276 entropy T*S EENTRO = 0.00389882 eigenvalues EBANDS = -2281.01410543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.38342698 eV energy without entropy = -413.38732581 energy(sigma->0) = -413.38472659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15722 total energy-change (2. order) :-0.8244725E+00 (-0.2971869E-01) number of electron 674.0000009 magnetization 7.2678183 augmentation part 199.8737278 magnetization 5.8858134 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.402266 electrons x Angstroem Tr[quadrupol] -14412.404378 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004734 eV added-field ion interaction -9.476548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44151E+00 rms(broyden)= 0.44150E+00 rms(prec ) = 0.50603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1790 12.5978 3.5331 3.5331 2.1374 1.6393 1.6393 0.9922 0.9922 0.9990 0.9990 0.6754 0.6754 0.5909 0.5909 0.5400 0.5400 0.3785 0.3785 0.3906 0.1269 0.3292 0.3189 0.2776 0.2444 0.2444 0.2266 0.2353 0.1932 0.1826 0.1676 0.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.17094358 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400324.53348477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.75148812 PAW double counting = 61575.95537766 -59952.15455659 entropy T*S EENTRO = 0.01266998 eigenvalues EBANDS = -2297.58702824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.20789946 eV energy without entropy = -414.22056944 energy(sigma->0) = -414.21212279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14964 total energy-change (2. order) :-0.1172129E+01 (-0.1439905E-01) number of electron 674.0000009 magnetization 2.2051564 augmentation part 199.8935215 magnetization 1.2183624 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.495958 electrons x Angstroem Tr[quadrupol] -14414.240320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007196 eV added-field ion interaction -10.203992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36110E+00 rms(broyden)= 0.36109E+00 rms(prec ) = 0.38898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2483 15.7097 3.3864 3.3864 1.9811 1.7302 1.7302 1.0886 1.0886 1.0006 1.0006 0.6749 0.6749 0.5484 0.5484 0.5738 0.5738 0.5401 0.3784 0.3784 0.1269 0.3406 0.3248 0.2925 0.2480 0.2429 0.2429 0.2270 0.1931 0.1676 0.1826 0.1849 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.44103693 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400341.94799330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.51190756 PAW double counting = 61580.75993449 -59957.43264969 entropy T*S EENTRO = 0.00845824 eigenvalues EBANDS = -2278.89741384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.38002882 eV energy without entropy = -415.38848706 energy(sigma->0) = -415.38284823 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14494 total energy-change (2. order) :-0.5598085E+00 (-0.1140755E-01) number of electron 674.0000009 magnetization 2.2078578 augmentation part 199.8675551 magnetization 2.0394998 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.620969 electrons x Angstroem Tr[quadrupol] -14416.638220 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011281 eV added-field ion interaction -12.775994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31350E+00 rms(broyden)= 0.31332E+00 rms(prec ) = 0.35668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2469 16.4797 3.3400 3.3400 2.0030 1.7830 1.7830 1.0962 1.0962 1.0061 1.0061 0.6745 0.6745 0.6380 0.5927 0.5927 0.5210 0.5210 0.3784 0.3784 0.3463 0.3463 0.1269 0.2916 0.2916 0.2453 0.2453 0.2267 0.2343 0.1932 0.1826 0.1783 0.1674 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.86495040 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400363.24243272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.82896726 PAW double counting = 61564.09973676 -59941.22208869 entropy T*S EENTRO = 0.00521806 eigenvalues EBANDS = -2254.45087917 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93983730 eV energy without entropy = -415.94505536 energy(sigma->0) = -415.94157666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11784 total energy-change (2. order) :-0.2836142E+00 (-0.2689373E-02) number of electron 674.0000009 magnetization 1.8082286 augmentation part 200.0123036 magnetization 1.7600265 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.575737 electrons x Angstroem Tr[quadrupol] -14416.160874 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009697 eV added-field ion interaction -11.845370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27965E+00 rms(broyden)= 0.27952E+00 rms(prec ) = 0.33328E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2830 17.9895 3.3056 3.3056 2.0819 2.0819 1.5974 1.2197 1.2197 0.9769 0.9769 0.6756 0.6756 0.6981 0.6981 0.6134 0.5219 0.5219 0.4691 0.3786 0.3786 0.1269 0.3450 0.3266 0.3120 0.2792 0.2270 0.2435 0.2435 0.2437 0.1932 0.1826 0.1792 0.1676 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.79715811 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400345.31994301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.48489179 PAW double counting = 61558.33197635 -59935.54927512 entropy T*S EENTRO = 0.00465960 eigenvalues EBANDS = -2273.14961005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22345155 eV energy without entropy = -416.22811114 energy(sigma->0) = -416.22500474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12368 total energy-change (2. order) :-0.2352648E+00 (-0.4178212E-02) number of electron 674.0000009 magnetization 1.9345943 augmentation part 200.0314943 magnetization 1.9708327 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.595244 electrons x Angstroem Tr[quadrupol] -14415.767368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010366 eV added-field ion interaction -31.782557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25574E+00 rms(broyden)= 0.25573E+00 rms(prec ) = 0.32767E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2858 18.1291 3.4505 3.4505 2.1888 2.1888 1.4609 1.3438 1.3438 0.9819 0.9819 0.6766 0.6766 0.7355 0.7355 0.6114 0.5619 0.5619 0.4671 0.4671 0.3785 0.3785 0.1269 0.3400 0.3400 0.2903 0.2903 0.2449 0.2449 0.2269 0.2379 0.1932 0.1826 0.1789 0.1675 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.85930265 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400342.79455142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.16003432 PAW double counting = 61592.04452293 -59969.68648946 entropy T*S EENTRO = 0.00396049 eigenvalues EBANDS = -2255.22218660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45871631 eV energy without entropy = -416.46267679 energy(sigma->0) = -416.46003647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11598 total energy-change (2. order) :-0.1652539E+00 (-0.2155721E-02) number of electron 674.0000009 magnetization 1.7279703 augmentation part 200.0366947 magnetization 1.7284781 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.578144 electrons x Angstroem Tr[quadrupol] -14415.077413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009779 eV added-field ion interaction -41.219260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24249E+00 rms(broyden)= 0.24248E+00 rms(prec ) = 0.31484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3020 18.9068 3.4815 3.4815 2.2578 2.2578 1.5079 1.5079 1.4394 1.0073 1.0073 0.7961 0.7961 0.6755 0.6755 0.6540 0.5529 0.5529 0.5313 0.5313 0.3785 0.3785 0.3478 0.3443 0.1269 0.2992 0.2992 0.2479 0.2424 0.2424 0.2274 0.2274 0.1932 0.1826 0.1790 0.1675 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.42318693 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400334.75634649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92540047 PAW double counting = 61615.22119184 -59993.05669828 entropy T*S EENTRO = 0.00222286 eigenvalues EBANDS = -2253.55961833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62397021 eV energy without entropy = -416.62619307 energy(sigma->0) = -416.62471116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11548 total energy-change (2. order) :-0.9191381E-01 (-0.1930901E-02) number of electron 674.0000009 magnetization 1.3914539 augmentation part 200.0612667 magnetization 1.3864525 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.569729 electrons x Angstroem Tr[quadrupol] -14414.283594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009496 eV added-field ion interaction -44.019050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20154E+00 rms(broyden)= 0.20154E+00 rms(prec ) = 0.24882E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2984 19.7460 3.3884 3.3884 2.2692 2.2692 1.5684 1.5684 1.4510 1.0082 1.0082 0.8137 0.8137 0.6751 0.6751 0.6348 0.5834 0.5834 0.5243 0.5243 0.3785 0.3785 0.3864 0.1269 0.3302 0.3302 0.2966 0.2794 0.2446 0.2446 0.2375 0.2270 0.1826 0.1931 0.1977 0.1789 0.1675 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.62367984 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400313.92891729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71486140 PAW double counting = 61620.92013336 -59998.80369399 entropy T*S EENTRO = 0.00292189 eigenvalues EBANDS = -2271.42156004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.71588402 eV energy without entropy = -416.71880591 energy(sigma->0) = -416.71685798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10663 total energy-change (2. order) :-0.9606328E-01 (-0.6619794E-03) number of electron 674.0000009 magnetization 0.9729216 augmentation part 200.0818397 magnetization 1.0118553 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.559252 electrons x Angstroem Tr[quadrupol] -14413.945661 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009150 eV added-field ion interaction -43.209540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16931E+00 rms(broyden)= 0.16931E+00 rms(prec ) = 0.20787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3065 20.7686 3.2508 3.2508 2.3525 2.3525 1.5770 1.5770 1.3995 1.0047 1.0047 0.9106 0.9106 0.6752 0.6752 0.6945 0.6945 0.5356 0.5356 0.5232 0.5232 0.3785 0.3785 0.3465 0.3465 0.1269 0.3036 0.2914 0.2480 0.2455 0.2455 0.2269 0.2358 0.1932 0.1826 0.1789 0.1675 0.1705 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.43353590 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400301.44653183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55476056 PAW double counting = 61619.40372543 -59997.29650362 entropy T*S EENTRO = 0.00224464 eigenvalues EBANDS = -2284.63986918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81194729 eV energy without entropy = -416.81419194 energy(sigma->0) = -416.81269551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10578 total energy-change (2. order) :-0.1016327E+00 (-0.5749349E-03) number of electron 674.0000009 magnetization 1.0164850 augmentation part 200.1087956 magnetization 1.1081413 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.532171 electrons x Angstroem Tr[quadrupol] -14413.475574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008285 eV added-field ion interaction -41.117172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13908E+00 rms(broyden)= 0.13908E+00 rms(prec ) = 0.16981E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3029 21.0398 3.2068 3.2068 2.4922 2.4922 1.5674 1.5674 1.3388 1.0104 1.0104 1.0595 1.0595 0.6757 0.6757 0.7214 0.7214 0.5460 0.5460 0.5285 0.5285 0.3785 0.3785 0.3988 0.1269 0.3515 0.3342 0.3029 0.3008 0.2494 0.2431 0.2431 0.2269 0.2303 0.1932 0.1826 0.1790 0.1675 0.1675 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.52676863 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400285.39574902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37419062 PAW double counting = 61622.68856966 -60000.64612862 entropy T*S EENTRO = 0.00242294 eigenvalues EBANDS = -2302.64034503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91358000 eV energy without entropy = -416.91600295 energy(sigma->0) = -416.91438765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10686 total energy-change (2. order) :-0.9810898E-01 (-0.4856198E-03) number of electron 674.0000009 magnetization 1.5976273 augmentation part 200.1284445 magnetization 1.6480044 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.496575 electrons x Angstroem Tr[quadrupol] -14412.905333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007214 eV added-field ion interaction -36.885389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10436E+00 rms(broyden)= 0.10436E+00 rms(prec ) = 0.12248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2919 20.8550 3.2051 3.2051 2.5313 2.5313 1.6659 1.6659 1.3705 1.1465 1.1465 1.0325 1.0325 0.6758 0.6758 0.7424 0.7424 0.5536 0.5536 0.5428 0.5428 0.5408 0.3785 0.3785 0.1269 0.3536 0.3422 0.3191 0.2963 0.2810 0.2446 0.2446 0.2403 0.2269 0.2321 0.1932 0.1826 0.1790 0.1675 0.1675 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.75962249 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400267.54494661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20004521 PAW double counting = 61631.47369192 -60009.51166047 entropy T*S EENTRO = 0.00206474 eigenvalues EBANDS = -2324.56719706 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01168898 eV energy without entropy = -417.01375372 energy(sigma->0) = -417.01237723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11068 total energy-change (2. order) :-0.1260711E+00 (-0.5342209E-03) number of electron 674.0000009 magnetization 1.9448686 augmentation part 200.1426215 magnetization 1.8447962 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.443614 electrons x Angstroem Tr[quadrupol] -14412.077153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005757 eV added-field ion interaction -31.627859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79560E-01 rms(broyden)= 0.79558E-01 rms(prec ) = 0.87794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 20.9245 3.1806 3.1806 2.4738 2.4738 1.8807 1.8807 1.3682 1.2350 1.2350 1.0361 1.0361 0.6756 0.6756 0.7830 0.7830 0.5433 0.5433 0.5693 0.5693 0.5524 0.3785 0.3785 0.4338 0.3444 0.3444 0.1269 0.3053 0.2900 0.2801 0.2442 0.2442 0.2429 0.2269 0.2299 0.1932 0.1826 0.1790 0.1675 0.1675 0.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.01860965 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400245.47145017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00051699 PAW double counting = 61641.24562374 -60019.34265152 entropy T*S EENTRO = 0.00181683 eigenvalues EBANDS = -2351.76691641 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13776008 eV energy without entropy = -417.13957691 energy(sigma->0) = -417.13836569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11028 total energy-change (2. order) :-0.9956178E-01 (-0.4514309E-03) number of electron 674.0000009 magnetization 1.5042727 augmentation part 200.1583577 magnetization 1.2978387 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.386282 electrons x Angstroem Tr[quadrupol] -14411.159181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004365 eV added-field ion interaction -26.387781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68933E-01 rms(broyden)= 0.68931E-01 rms(prec ) = 0.72484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3004 21.2995 3.1481 3.1481 2.4824 2.4824 2.2057 2.2057 1.3417 1.3417 1.3919 1.0278 1.0278 0.8344 0.8344 0.6755 0.6755 0.6470 0.6470 0.5387 0.5387 0.5334 0.5334 0.3785 0.3785 0.3557 0.3557 0.3524 0.1269 0.3099 0.2969 0.2625 0.2447 0.2447 0.2392 0.2269 0.2316 0.1932 0.1826 0.1790 0.1675 0.1675 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.26007873 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400221.00772490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81468728 PAW double counting = 61647.28333482 -60025.43172034 entropy T*S EENTRO = 0.00177254 eigenvalues EBANDS = -2381.33444079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23732186 eV energy without entropy = -417.23909440 energy(sigma->0) = -417.23791271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11559 total energy-change (2. order) :-0.1147050E+00 (-0.5885667E-03) number of electron 674.0000009 magnetization 0.9714901 augmentation part 200.1826367 magnetization 0.8125454 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.324442 electrons x Angstroem Tr[quadrupol] -14410.162352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003079 eV added-field ion interaction -20.227327 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48685E-01 rms(broyden)= 0.48683E-01 rms(prec ) = 0.50587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3319 21.7268 3.5885 3.1558 3.1558 2.6226 2.6226 1.7646 1.7646 1.3333 1.3333 1.0244 1.0244 0.8198 0.8198 0.6755 0.6755 0.7646 0.7646 0.5437 0.5437 0.5512 0.5512 0.4592 0.3785 0.3785 0.3529 0.3529 0.1269 0.3106 0.2948 0.2948 0.2554 0.2451 0.2451 0.2384 0.2269 0.2306 0.1932 0.1826 0.1790 0.1675 0.1675 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.42181904 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400192.00517665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.59094019 PAW double counting = 61649.58047790 -60027.79096636 entropy T*S EENTRO = 0.00167626 eigenvalues EBANDS = -2416.32748800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35202682 eV energy without entropy = -417.35370308 energy(sigma->0) = -417.35258557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12093 total energy-change (2. order) :-0.6233223E-01 (-0.7698482E-03) number of electron 674.0000009 magnetization 1.0194656 augmentation part 200.2083583 magnetization 0.9239326 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.241393 electrons x Angstroem Tr[quadrupol] -14408.950507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001705 eV added-field ion interaction -12.168735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35344E-01 rms(broyden)= 0.35339E-01 rms(prec ) = 0.37664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3302 21.6968 4.1952 3.1570 3.1570 2.6758 2.6758 1.8129 1.8129 1.3296 1.3296 1.0223 1.0223 0.6755 0.6755 0.7816 0.7816 0.8039 0.8039 0.5458 0.5458 0.5988 0.5408 0.5408 0.3785 0.3785 0.3700 0.3700 0.3461 0.1269 0.3139 0.2906 0.2853 0.2474 0.2455 0.2455 0.2388 0.2269 0.2304 0.1932 0.1826 0.1790 0.1675 0.1675 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.48178528 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400157.68586774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.42712891 PAW double counting = 61654.46202783 -60032.72504313 entropy T*S EENTRO = 0.00097290 eigenvalues EBANDS = -2458.55205390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.41435905 eV energy without entropy = -417.41533195 energy(sigma->0) = -417.41468335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11475 total energy-change (2. order) :-0.2531360E-01 (-0.4904009E-03) number of electron 674.0000009 magnetization 0.4801676 augmentation part 200.2147638 magnetization 0.3526281 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.185060 electrons x Angstroem Tr[quadrupol] -14408.082005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001002 eV added-field ion interaction -7.120387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35100E-01 rms(broyden)= 0.35098E-01 rms(prec ) = 0.36564E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3402 21.9727 3.6747 3.0643 3.0643 2.4421 2.4421 1.5877 1.5877 0.9591 0.9591 0.8843 0.8843 0.9047 0.7401 0.5289 0.5289 0.6151 0.5535 0.5535 0.5176 0.4360 0.4360 0.1279 0.3620 0.3287 0.3287 0.3087 0.2908 0.1638 0.1673 0.1755 0.1789 0.1840 0.1938 0.2752 0.2453 0.2453 0.2287 0.2310 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.53083656 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400136.29904389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.36667821 PAW double counting = 61663.67819158 -60041.96905283 entropy T*S EENTRO = 0.00131150 eigenvalues EBANDS = -2484.92528458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43967264 eV energy without entropy = -417.44098415 energy(sigma->0) = -417.44010981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11824 total energy-change (2. order) :-0.9720209E-01 (-0.7436641E-03) number of electron 674.0000009 magnetization 0.3138799 augmentation part 200.2064185 magnetization 0.2992684 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.208710 electrons x Angstroem Tr[quadrupol] -14408.162321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001274 eV added-field ion interaction -8.030325 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27876E-01 rms(broyden)= 0.27875E-01 rms(prec ) = 0.30634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3500 21.9217 4.6149 3.0632 3.0632 2.4766 2.4766 1.6555 1.6555 0.9600 0.9600 1.0390 0.8895 0.8895 0.7774 0.5342 0.5342 0.5510 0.5510 0.5954 0.6023 0.4450 0.4450 0.3942 0.1292 0.3623 0.3263 0.3263 0.2957 0.2925 0.1638 0.1673 0.1759 0.1789 0.1846 0.1937 0.2735 0.2282 0.2310 0.2442 0.2442 0.2370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.62062581 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400139.53077437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.29727026 PAW double counting = 61659.13737891 -60037.37852028 entropy T*S EENTRO = 0.00119320 eigenvalues EBANDS = -2480.86073905 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53687473 eV energy without entropy = -417.53806793 energy(sigma->0) = -417.53727246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11158 total energy-change (2. order) :-0.2903209E-01 (-0.3270025E-03) number of electron 674.0000009 magnetization 0.1803588 augmentation part 200.2044613 magnetization 0.1776677 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.179858 electrons x Angstroem Tr[quadrupol] -14407.515819 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000946 eV added-field ion interaction -6.383578 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19459E-01 rms(broyden)= 0.19458E-01 rms(prec ) = 0.21080E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3725 21.9863 5.9163 3.0595 3.0595 2.8425 2.0259 1.7326 1.7326 1.2555 0.9762 0.9762 0.9486 0.8598 0.8598 0.5373 0.5373 0.6177 0.6177 0.5476 0.5476 0.5223 0.4312 0.4312 0.3889 0.1298 0.3435 0.3249 0.3249 0.3012 0.2916 0.1638 0.1673 0.1758 0.1790 0.1848 0.1937 0.2720 0.2442 0.2442 0.2372 0.2282 0.2308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.26770118 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400127.12297992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25768773 PAW double counting = 61663.83328923 -60042.07937923 entropy T*S EENTRO = 0.00120232 eigenvalues EBANDS = -2494.90011893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56590682 eV energy without entropy = -417.56710913 energy(sigma->0) = -417.56630759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11161 total energy-change (2. order) :-0.4915664E-01 (-0.2147607E-03) number of electron 674.0000009 magnetization -0.0161218 augmentation part 200.2012930 magnetization -0.0109250 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.162427 electrons x Angstroem Tr[quadrupol] -14407.031846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000772 eV added-field ion interaction -5.764910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16814E-01 rms(broyden)= 0.16814E-01 rms(prec ) = 0.19735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3952 22.2400 7.0188 3.0725 3.0725 2.9255 1.7829 1.7829 1.7307 1.7307 0.9702 0.9702 0.9376 0.8665 0.8665 0.7620 0.5361 0.5361 0.6045 0.6045 0.5383 0.5383 0.4382 0.4382 0.4384 0.1351 0.3663 0.3384 0.3222 0.3222 0.1638 0.1673 0.1785 0.1785 0.1869 0.1934 0.2934 0.2878 0.2718 0.2283 0.2305 0.2376 0.2446 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.88654381 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400118.80575935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.20861865 PAW double counting = 61667.37038861 -60045.62362976 entropy T*S EENTRO = 0.00118234 eigenvalues EBANDS = -2503.82909856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.61506346 eV energy without entropy = -417.61624580 energy(sigma->0) = -417.61545757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11223 total energy-change (2. order) :-0.4632220E-01 (-0.1396471E-03) number of electron 674.0000009 magnetization -0.1841207 augmentation part 200.2001919 magnetization -0.1488371 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.161753 electrons x Angstroem Tr[quadrupol] -14406.794818 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000765 eV added-field ion interaction -5.740991 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17282E-01 rms(broyden)= 0.17281E-01 rms(prec ) = 0.20367E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4067 22.4505 7.7992 3.0595 3.0595 2.8988 1.9520 1.9520 1.6851 1.6851 0.9740 0.9740 0.9872 0.9872 0.8645 0.8645 0.5431 0.5431 0.5832 0.5832 0.5810 0.5810 0.4378 0.4378 0.4650 0.3905 0.1392 0.3553 0.3272 0.3272 0.1638 0.1673 0.1790 0.1790 0.1882 0.1932 0.3030 0.2900 0.2866 0.2705 0.2452 0.2452 0.2282 0.2309 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.91046869 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400114.74692525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.16142507 PAW double counting = 61667.90465582 -60046.15877390 entropy T*S EENTRO = 0.00117986 eigenvalues EBANDS = -2507.91010675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66138565 eV energy without entropy = -417.66256552 energy(sigma->0) = -417.66177894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11139 total energy-change (2. order) :-0.3878746E-01 (-0.9315606E-04) number of electron 674.0000009 magnetization -0.2002445 augmentation part 200.2005689 magnetization -0.1354748 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.175252 electrons x Angstroem Tr[quadrupol] -14406.771467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000899 eV added-field ion interaction -6.220104 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16625E-01 rms(broyden)= 0.16625E-01 rms(prec ) = 0.17513E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 17.9842 5.3710 3.0519 3.0519 2.3071 2.3071 2.3074 1.2212 0.9284 0.9284 1.0662 1.0662 0.8460 0.7087 0.7087 0.6963 0.5881 0.5102 0.5102 0.4876 0.4876 0.0989 0.3880 0.3880 0.3385 0.1638 0.1669 0.1785 0.1785 0.3119 0.3001 0.2887 0.1931 0.2130 0.2776 0.2679 0.2501 0.2306 0.2395 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.43122280 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400114.15248349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.11743341 PAW double counting = 61665.44800846 -60043.69548232 entropy T*S EENTRO = 0.00115182 eigenvalues EBANDS = -2508.02671459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70017312 eV energy without entropy = -417.70132494 energy(sigma->0) = -417.70055706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10637 total energy-change (2. order) :-0.1977632E-01 (-0.3285777E-04) number of electron 674.0000009 magnetization -0.0414160 augmentation part 200.2013134 magnetization 0.0232405 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.185325 electrons x Angstroem Tr[quadrupol] -14406.803728 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001005 eV added-field ion interaction -6.577629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15487E-01 rms(broyden)= 0.15487E-01 rms(prec ) = 0.15992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 17.7393 5.7460 3.1029 3.1029 2.3834 2.3834 2.2778 1.2869 1.1052 1.1052 0.9346 0.9346 0.8666 0.7018 0.7018 0.7017 0.6145 0.5052 0.5052 0.4994 0.4994 0.0994 0.3886 0.3886 0.3593 0.3302 0.1669 0.1638 0.1788 0.1798 0.1932 0.2062 0.3035 0.3035 0.2836 0.2730 0.2618 0.2503 0.2307 0.2397 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.07359155 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400115.28162040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.10094529 PAW double counting = 61663.06246186 -60041.29829313 entropy T*S EENTRO = 0.00120638 eigenvalues EBANDS = -2506.55493177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.71994944 eV energy without entropy = -417.72115582 energy(sigma->0) = -417.72035157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11356 total energy-change (2. order) :-0.3057194E-01 (-0.4760876E-04) number of electron 674.0000009 magnetization 0.0458484 augmentation part 200.1989497 magnetization 0.0716989 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.186537 electrons x Angstroem Tr[quadrupol] -14406.716191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001018 eV added-field ion interaction -6.620630 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69638E-02 rms(broyden)= 0.69634E-02 rms(prec ) = 0.75581E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3007 17.9924 6.1719 3.1012 3.1012 2.3745 2.3745 2.3451 1.7115 0.9634 0.9634 1.0886 1.0886 0.8888 0.7493 0.7493 0.7492 0.6579 0.5186 0.5186 0.5411 0.4895 0.4895 0.0972 0.4147 0.3753 0.3442 0.1668 0.1638 0.1776 0.1776 0.1927 0.2041 0.3188 0.3023 0.3023 0.2833 0.2717 0.2535 0.2307 0.2444 0.2384 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.03057759 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400114.39503365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.07455371 PAW double counting = 61664.38395919 -60042.61703149 entropy T*S EENTRO = 0.00110636 eigenvalues EBANDS = -2507.40534388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.75052138 eV energy without entropy = -417.75162774 energy(sigma->0) = -417.75089017 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11114 total energy-change (2. order) :-0.4451580E-01 (-0.2938184E-04) number of electron 674.0000009 magnetization 0.0529508 augmentation part 200.1985305 magnetization 0.0509109 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.193698 electrons x Angstroem Tr[quadrupol] -14406.694577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001098 eV added-field ion interaction -6.874815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52196E-02 rms(broyden)= 0.52192E-02 rms(prec ) = 0.60193E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3329 18.0249 7.8140 3.1110 3.1110 2.4704 2.4704 2.4258 1.8304 0.9357 0.9357 1.1068 1.1068 0.8960 0.8960 0.7559 0.7559 0.6826 0.5817 0.5817 0.5390 0.4578 0.4578 0.0833 0.4230 0.4117 0.3760 0.1667 0.1638 0.1735 0.1782 0.1922 0.2022 0.3291 0.3188 0.3012 0.3012 0.2751 0.2697 0.2307 0.2499 0.2442 0.2382 0.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.77631305 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400114.62191498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03374697 PAW double counting = 61663.00715646 -60041.23428377 entropy T*S EENTRO = 0.00108249 eigenvalues EBANDS = -2506.93382820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.79503718 eV energy without entropy = -417.79611967 energy(sigma->0) = -417.79539801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9569 total energy-change (2. order) :-0.1932302E-01 (-0.1422813E-04) number of electron 674.0000009 magnetization 0.0369531 augmentation part 200.1987143 magnetization 0.0284475 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.197655 electrons x Angstroem Tr[quadrupol] -14406.664281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001143 eV added-field ion interaction -7.015244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36692E-02 rms(broyden)= 0.36689E-02 rms(prec ) = 0.43803E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3458 18.0574 8.8216 3.1331 3.1331 2.4875 2.5180 2.5180 1.8520 0.9428 0.9428 1.1191 1.1191 0.9536 0.9536 0.7313 0.7313 0.7054 0.6127 0.6127 0.4687 0.4687 0.5279 0.5279 0.0807 0.4082 0.3872 0.3414 0.1638 0.1667 0.1735 0.1781 0.1923 0.2007 0.3211 0.3181 0.3000 0.3000 0.2734 0.2689 0.2307 0.2498 0.2445 0.2405 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.63583817 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400114.40688852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01488989 PAW double counting = 61662.15849827 -60040.38220729 entropy T*S EENTRO = 0.00109759 eigenvalues EBANDS = -2507.01227909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81436019 eV energy without entropy = -417.81545778 energy(sigma->0) = -417.81472606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8259 total energy-change (2. order) :-0.3215466E-02 (-0.4367744E-05) number of electron 674.0000009 magnetization 0.0033276 augmentation part 200.1992108 magnetization -0.0032409 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.200301 electrons x Angstroem Tr[quadrupol] -14406.670295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001174 eV added-field ion interaction -7.109154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26815E-02 rms(broyden)= 0.26812E-02 rms(prec ) = 0.31848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 14.4467 8.5907 2.7428 2.7428 2.5629 2.5629 2.1008 1.3356 1.3356 0.8677 0.8677 0.9443 0.7792 0.7792 0.7079 0.7079 0.4843 0.4843 0.5021 0.5021 0.0729 0.3984 0.3816 0.3747 0.1638 0.1664 0.1737 0.1787 0.1939 0.3192 0.3192 0.3017 0.2993 0.2453 0.2453 0.2301 0.2360 0.2360 0.2677 0.2741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.54189750 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400114.65809702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01154642 PAW double counting = 61661.88777004 -60040.11248766 entropy T*S EENTRO = 0.00110432 eigenvalues EBANDS = -2506.66600005 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81757566 eV energy without entropy = -417.81867998 energy(sigma->0) = -417.81794377 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) :-0.1332790E-02 (-0.2367233E-05) number of electron 674.0000009 magnetization -0.0081469 augmentation part 200.1995296 magnetization -0.0086452 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.204307 electrons x Angstroem Tr[quadrupol] -14406.736354 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001221 eV added-field ion interaction -6.641783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19355E-02 rms(broyden)= 0.19351E-02 rms(prec ) = 0.24125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 14.6989 8.7394 2.7302 2.7302 2.6927 2.6927 2.0029 1.3488 1.3488 1.3836 0.8782 0.8782 0.7806 0.7806 0.7211 0.7211 0.4875 0.4875 0.5579 0.5126 0.0730 0.4509 0.3955 0.3843 0.3495 0.1638 0.1664 0.1736 0.1787 0.1932 0.3195 0.3020 0.3068 0.2293 0.2332 0.2359 0.2450 0.2450 0.2626 0.2743 0.2683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.00922151 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400115.47460539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01058999 PAW double counting = 61661.65262415 -60039.87988667 entropy T*S EENTRO = 0.00112423 eigenvalues EBANDS = -2506.31466707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81890845 eV energy without entropy = -417.82003268 energy(sigma->0) = -417.81928319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6990 total energy-change (2. order) :-0.8254676E-03 (-0.1686585E-05) number of electron 674.0000009 magnetization -0.0048030 augmentation part 200.1991596 magnetization -0.0033866 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.208850 electrons x Angstroem Tr[quadrupol] -14406.820142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001276 eV added-field ion interaction -6.166333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15420E-02 rms(broyden)= 0.15416E-02 rms(prec ) = 0.18500E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2848 14.8802 8.7845 2.7310 2.7310 2.9701 2.5288 1.9041 1.9041 1.3854 1.3854 0.8835 0.8835 0.8157 0.7304 0.7304 0.7085 0.5994 0.4982 0.4982 0.0753 0.4914 0.4630 0.4630 0.3850 0.3947 0.3475 0.1638 0.1665 0.1732 0.1789 0.1935 0.3192 0.3027 0.3027 0.2289 0.2363 0.2363 0.2414 0.2511 0.2511 0.2689 0.2740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.48461608 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400116.71973502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01130628 PAW double counting = 61661.68187290 -60039.91244160 entropy T*S EENTRO = 0.00111504 eigenvalues EBANDS = -2505.54315839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81973392 eV energy without entropy = -417.82084895 energy(sigma->0) = -417.82010560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7093 total energy-change (2. order) :-0.5279867E-03 (-0.1618035E-05) number of electron 674.0000009 magnetization -0.0036730 augmentation part 200.1988018 magnetization -0.0029235 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.212609 electrons x Angstroem Tr[quadrupol] -14406.534439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001322 eV added-field ion interaction -12.620739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11837E-02 rms(broyden)= 0.11832E-02 rms(prec ) = 0.15883E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2961 14.8895 8.8923 3.4879 2.7356 2.7356 2.4829 2.0909 2.0909 1.3288 1.3288 0.8818 0.8818 1.0744 0.8180 0.7389 0.7389 0.7106 0.5843 0.4848 0.4848 0.5183 0.0761 0.4383 0.3948 0.3948 0.1638 0.1664 0.1729 0.1786 0.1925 0.3433 0.3433 0.2114 0.3177 0.3032 0.3050 0.2308 0.2369 0.2443 0.2491 0.2491 0.2736 0.2676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.03016424 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400117.64253451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01243391 PAW double counting = 61661.79339849 -60040.02571116 entropy T*S EENTRO = 0.00111203 eigenvalues EBANDS = -2498.16581568 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82026190 eV energy without entropy = -417.82137393 energy(sigma->0) = -417.82063258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6181 total energy-change (2. order) :-0.1688312E-03 (-0.8788972E-06) number of electron 674.0000009 magnetization -0.0015968 augmentation part 200.1983170 magnetization -0.0010890 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.215827 electrons x Angstroem Tr[quadrupol] -14406.469713 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001363 eV added-field ion interaction -14.743643 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83184E-03 rms(broyden)= 0.83127E-03 rms(prec ) = 0.11148E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2990 14.8949 9.0170 3.8988 2.7332 2.7332 2.3763 2.1497 2.1497 1.3574 1.3574 1.3003 0.8883 0.8883 0.8078 0.8078 0.7067 0.7067 0.6140 0.5916 0.4848 0.4848 0.5024 0.0717 0.4325 0.3951 0.3839 0.3465 0.1638 0.1664 0.1729 0.1786 0.1927 0.2065 0.3226 0.3176 0.3049 0.3008 0.2310 0.2369 0.2447 0.2485 0.2485 0.2736 0.2673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.90721987 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400118.53983762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01399067 PAW double counting = 61661.76181767 -60039.99441816 entropy T*S EENTRO = 0.00111499 eigenvalues EBANDS = -2495.14700896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82043073 eV energy without entropy = -417.82154572 energy(sigma->0) = -417.82080240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5668 total energy-change (2. order) :-0.1660988E-03 (-0.4734230E-06) number of electron 674.0000009 magnetization 0.0055649 augmentation part 200.1983325 magnetization 0.0057099 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.217522 electrons x Angstroem Tr[quadrupol] -14406.491249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001384 eV added-field ion interaction -14.859413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49517E-03 rms(broyden)= 0.49428E-03 rms(prec ) = 0.56887E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1813 11.6110 7.1909 3.7599 2.2725 2.2725 1.6458 1.6458 1.6383 1.3531 1.1432 1.1432 0.8188 0.8188 0.8385 0.7004 0.7004 0.7382 0.5374 0.5374 0.5379 0.5379 0.0675 0.3927 0.3750 0.3578 0.1639 0.1663 0.1806 0.1786 0.2100 0.3230 0.3037 0.3004 0.2924 0.2304 0.2367 0.2405 0.2510 0.2711 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.79142800 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400119.08510012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01430740 PAW double counting = 61661.56806992 -60039.80041883 entropy T*S EENTRO = 0.00112216 eigenvalues EBANDS = -2494.48669616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82059683 eV energy without entropy = -417.82171899 energy(sigma->0) = -417.82097089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5966 total energy-change (2. order) :-0.2378924E-03 (-0.4672990E-06) number of electron 674.0000009 magnetization 0.0040401 augmentation part 200.1981763 magnetization 0.0028370 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.218878 electrons x Angstroem Tr[quadrupol] -14406.543738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001402 eV added-field ion interaction -14.299024 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65959E-03 rms(broyden)= 0.65895E-03 rms(prec ) = 0.83543E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1775 11.6072 7.3832 3.8458 2.3199 2.3199 1.5618 1.5618 1.7622 1.3758 1.1429 1.1429 0.8639 0.8639 0.9574 0.7851 0.7096 0.7096 0.0555 0.5423 0.5423 0.5368 0.5368 0.4345 0.3916 0.1639 0.1663 0.1784 0.1799 0.3580 0.3556 0.2098 0.3216 0.3043 0.3043 0.2883 0.2300 0.2368 0.2408 0.2495 0.2714 0.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.35179986 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400119.62622530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01470668 PAW double counting = 61661.47640403 -60039.70841910 entropy T*S EENTRO = 0.00112474 eigenvalues EBANDS = -2494.50691643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82083473 eV energy without entropy = -417.82195946 energy(sigma->0) = -417.82120964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4295 total energy-change (2. order) :-0.1177161E-03 (-0.2089148E-06) number of electron 674.0000009 magnetization 0.0019087 augmentation part 200.1981006 magnetization 0.0011161 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.219508 electrons x Angstroem Tr[quadrupol] -14406.586912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001410 eV added-field ion interaction -13.685262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58732E-03 rms(broyden)= 0.58665E-03 rms(prec ) = 0.79091E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1778 11.7376 7.1642 3.9609 2.4149 2.4149 1.5251 1.5251 1.7998 1.6709 1.1474 1.0915 1.0915 0.8895 0.8895 0.7998 0.7263 0.7263 0.5541 0.5541 0.5887 0.5887 0.0542 0.5259 0.3932 0.3660 0.3583 0.1638 0.1664 0.1785 0.1799 0.2035 0.3306 0.3126 0.2970 0.2970 0.2838 0.2302 0.2368 0.2411 0.2487 0.2714 0.2676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.96555421 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400119.90120222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01473441 PAW double counting = 61661.41549064 -60039.64722746 entropy T*S EENTRO = 0.00112426 eigenvalues EBANDS = -2494.84611707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82095244 eV energy without entropy = -417.82207670 energy(sigma->0) = -417.82132719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4062 total energy-change (2. order) :-0.8490431E-04 (-0.1510841E-06) number of electron 674.0000009 magnetization 0.0010399 augmentation part 200.1981092 magnetization 0.0006416 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.219920 electrons x Angstroem Tr[quadrupol] -14406.591574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001415 eV added-field ion interaction -13.710897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27789E-03 rms(broyden)= 0.27649E-03 rms(prec ) = 0.33759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1807 11.7307 7.1929 4.2919 2.4003 2.4003 2.1142 1.5486 1.5486 1.6152 1.1788 1.1290 1.1290 0.8818 0.8818 0.8413 0.7541 0.7087 0.7087 0.5548 0.5548 0.5543 0.0581 0.4930 0.4930 0.3954 0.3614 0.3579 0.1638 0.1664 0.1784 0.1810 0.1954 0.3298 0.3121 0.3059 0.2890 0.2310 0.2366 0.2412 0.2485 0.2762 0.2704 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.93991358 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400120.04287286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01459856 PAW double counting = 61661.33814354 -60039.56960706 entropy T*S EENTRO = 0.00112207 eigenvalues EBANDS = -2494.67902597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82103735 eV energy without entropy = -417.82215942 energy(sigma->0) = -417.82141137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3316 total energy-change (2. order) :-0.3042378E-04 (-0.6086371E-07) number of electron 674.0000009 magnetization 0.0007076 augmentation part 200.1980986 magnetization 0.0004298 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.220193 electrons x Angstroem Tr[quadrupol] -14406.595309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001418 eV added-field ion interaction -13.727909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20990E-03 rms(broyden)= 0.20807E-03 rms(prec ) = 0.23202E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1765 11.7265 7.2198 4.3242 2.6042 2.2669 2.2669 1.5986 1.5986 1.5814 1.3028 1.3028 1.1017 0.8573 0.8573 0.8338 0.8338 0.6750 0.6750 0.0580 0.5482 0.5482 0.5597 0.5597 0.5375 0.3943 0.1638 0.1663 0.1784 0.1802 0.1939 0.3616 0.3557 0.3488 0.3203 0.3171 0.3056 0.2311 0.2344 0.2412 0.2831 0.2486 0.2623 0.2698 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.92289766 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400120.16018498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01470870 PAW double counting = 61661.29472462 -60039.52602689 entropy T*S EENTRO = 0.00112225 eigenvalues EBANDS = -2494.54499993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82106777 eV energy without entropy = -417.82219002 energy(sigma->0) = -417.82144185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3229 total energy-change (2. order) :-0.1821951E-04 (-0.4505839E-07) number of electron 674.0000009 magnetization 0.0013843 augmentation part 200.1981144 magnetization 0.0012044 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.220300 electrons x Angstroem Tr[quadrupol] -14406.597406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001420 eV added-field ion interaction -13.734625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16917E-03 rms(broyden)= 0.16690E-03 rms(prec ) = 0.18657E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2530 13.1207 9.1287 3.5083 2.6852 2.0847 2.0847 1.7138 1.4284 1.1988 1.1988 0.9704 0.6740 0.6740 0.7939 0.7048 0.7048 0.6031 0.6031 0.5574 0.0594 0.4472 0.4472 0.3949 0.3712 0.1663 0.1638 0.1879 0.1879 0.2074 0.3273 0.3273 0.2276 0.3076 0.2993 0.2401 0.2453 0.2527 0.2813 0.2750 0.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.91618085 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400120.23176053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01472318 PAW double counting = 61661.26281349 -60039.49410322 entropy T*S EENTRO = 0.00112261 eigenvalues EBANDS = -2494.46675317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82108599 eV energy without entropy = -417.82220860 energy(sigma->0) = -417.82146019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2799 total energy-change (2. order) :-0.6216505E-05 (-0.2297297E-07) number of electron 674.0000009 magnetization 0.0013843 augmentation part 200.1981144 magnetization 0.0012044 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.220226 electrons x Angstroem Tr[quadrupol] -14406.596815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001419 eV added-field ion interaction -13.729981 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.92082554 Ewald energy TEWEN = 350179.22605748 -Hartree energ DENC = -400120.24078132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.01474147 PAW double counting = 61661.28358130 -60039.51490227 entropy T*S EENTRO = 0.00112182 eigenvalues EBANDS = -2494.46236955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82109221 eV energy without entropy = -417.82221403 energy(sigma->0) = -417.82146615 -------------------------------------------------------------------------------------------------------- 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 -73.7836 2 -73.7771 3 -73.7910 4 -73.7702 5 -73.7894 6 -73.7627 7 -73.7807 8 -73.7863 9 -73.7591 10 -73.7765 11 -73.7727 12 -73.7766 13 -73.7641 14 -73.7644 15 -73.7795 16 -73.7712 17 -74.2944 18 -74.2951 19 -74.3034 20 -74.2907 21 -74.2887 22 -74.2954 23 -74.2938 24 -74.2782 25 -74.2991 26 -74.3054 27 -74.2861 28 -74.2750 29 -74.3073 30 -74.2958 31 -74.2680 32 -74.3042 33 -74.3080 34 -74.2716 35 -74.3163 36 -74.2917 37 -74.2743 38 -74.2889 39 -74.2885 40 -74.2826 41 -74.2938 42 -74.3053 43 -74.3060 44 -74.2871 45 -74.2875 46 -74.2930 47 -74.2939 48 -74.2799 49 -73.9470 50 -73.7425 51 -73.9401 52 -73.7542 53 -73.7833 54 -73.7971 55 -73.7851 56 -73.8031 57 -73.7546 58 -73.7763 59 -73.7880 60 -73.7859 61 -73.8104 62 -73.7706 63 -73.8118 64 -73.8019 65 -40.8792 66 -40.6646 67 -39.9210 68 -40.3174 69 -77.4479 70 -76.8094 71 -76.7271 72 -76.6865 73 -94.9698 E-fermi : -0.1324 XC(G=0): -5.1746 alpha+bet : -5.4042 Fermi energy: -0.1323646302 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4961 1.00000 2 -21.9461 1.00000 3 -21.2455 1.00000 4 -21.0566 1.00000 5 -10.6415 1.00000 6 -9.7169 1.00000 7 -9.6773 1.00000 8 -9.0701 1.00000 9 -8.3632 1.00000 10 -7.8858 1.00000 11 -7.8805 1.00000 12 -7.8769 1.00000 13 -7.8743 1.00000 14 -7.8709 1.00000 15 -7.8664 1.00000 16 -7.2836 1.00000 17 -7.2157 1.00000 18 -7.1943 1.00000 19 -6.9499 1.00000 20 -6.9476 1.00000 21 -6.9445 1.00000 22 -6.8118 1.00000 23 -6.8053 1.00000 24 -6.8040 1.00000 25 -6.8024 1.00000 26 -6.7982 1.00000 27 -6.7934 1.00000 28 -6.7860 1.00000 29 -6.7841 1.00000 30 -6.7830 1.00000 31 -6.7455 1.00000 32 -6.7274 1.00000 33 -6.4839 1.00000 34 -6.3445 1.00000 35 -6.3402 1.00000 36 -6.3340 1.00000 37 -6.0573 1.00000 38 -6.0505 1.00000 39 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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) -37.61776 E6 (eV) : -19.8848 E8 (eV) : -17.7330 % 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 385896.58290385115.28747************ -288.03783 112.34440 156.91907 Hartree396121.78236395488.25989************ -152.21654 99.28965 167.31283 E(xc) -2989.92253 -2990.42023 -3009.89406 -0.52989 0.04650 -0.15370 Local ************************800126.69204 417.26167 -206.94252 -325.47528 n-local 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0.661E+01 -.234E+01 0.129E-03 -.422E-04 0.148E-02 ----------------------------------------------------------------------------------------------- -.339E+02 0.712E+01 0.659E+01 -.426E-13 -.455E-12 0.191E-10 0.339E+02 -.712E+01 -.659E+01 0.299E-03 -.375E-03 -.374E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04390 6.38464 29.04898 0.003913 0.000293 0.008676 9.65960 8.78278 29.04470 0.003291 -0.001640 0.014540 8.27599 6.38575 29.04999 -0.002658 -0.003970 -0.006344 6.88815 8.78544 29.04135 -0.000505 0.002777 0.005250 12.43200 3.98248 0.00549 0.001257 0.000877 0.015407 11.04559 1.58463 29.04897 0.004916 -0.001516 0.000291 9.66099 3.98250 29.04493 0.000396 -0.002652 0.006879 2.73191 1.58543 0.00750 -0.002499 -0.003932 0.016195 15.20161 8.78651 29.04194 -0.000934 -0.004966 0.004117 13.81474 6.38345 29.05137 0.005406 0.000984 0.009393 12.43104 8.78364 29.04420 0.000193 -0.000477 0.010236 5.50179 6.38530 29.04846 -0.004749 -0.004408 -0.002891 8.27570 1.58121 29.04738 -0.005631 -0.001999 0.003515 6.88797 3.98180 29.04678 -0.001503 -0.001821 0.005722 5.50008 1.58137 0.00354 0.008096 -0.000185 0.013545 4.11383 3.98171 0.00449 0.003666 0.000703 0.020016 12.43098 7.17942 2.29248 0.009051 0.004537 -0.003490 11.04820 4.78144 2.29421 0.008710 0.000992 -0.005835 9.66221 7.18112 2.29836 -0.001429 -0.000592 -0.016967 13.82245 4.77792 2.31128 -0.000728 0.010768 -0.013269 11.04498 9.58076 2.29350 0.006487 0.004540 -0.001406 4.11980 2.38644 2.31934 0.001096 -0.002440 -0.017331 8.27895 9.58360 2.29037 -0.003083 0.009848 -0.003499 12.44625 2.38717 2.31020 0.003662 0.007111 0.000588 8.27666 4.77927 2.28524 -0.008049 0.005877 -0.008649 6.89059 7.18378 2.28570 -0.004180 0.000088 -0.014325 5.50188 4.77948 2.29378 0.007999 0.008893 -0.007861 15.20221 7.17914 2.28614 0.007143 0.002597 -0.011894 9.66468 2.38178 2.29359 -0.001300 0.004540 -0.009015 13.81761 9.58486 2.29165 -0.000300 -0.002666 -0.006730 6.88318 2.38176 2.29312 0.001991 0.011428 -0.003749 16.59317 9.58986 2.28461 0.001097 -0.007090 -0.001787 5.49363 3.18431 4.56986 0.008073 -0.000509 0.005956 4.11995 5.57955 4.56099 -0.004472 0.017956 0.021147 2.74971 3.18878 4.60679 -0.000700 -0.000900 0.012434 12.42976 5.57754 4.55752 0.006409 0.003127 0.023048 6.88879 0.78158 4.55471 0.009154 0.000288 0.005848 11.04974 7.97883 4.55302 0.001151 0.007654 0.015997 4.11550 0.77354 4.56128 0.006495 0.017753 0.024221 13.82226 7.98523 4.54208 -0.000979 0.010315 0.015800 9.66323 5.57167 4.55471 0.001194 0.017809 -0.004524 8.27989 3.16993 4.53692 -0.000812 0.017469 0.005200 6.89708 5.58822 4.53241 -0.001315 0.001623 0.004860 11.05714 3.17383 4.55371 -0.004606 0.007647 0.007282 8.27374 7.98538 4.54760 0.003934 -0.001369 0.002681 1.35206 0.78607 4.55548 -0.009150 0.003427 0.009820 5.50142 7.99590 4.52895 0.011942 -0.009686 0.018750 9.66608 0.78195 4.55417 -0.004109 0.008144 0.007689 6.89295 3.97434 6.77952 -0.024970 0.022054 0.021048 5.50006 1.55753 6.85783 0.012799 0.022746 -0.023019 4.08892 3.99403 6.92773 0.011502 -0.003054 -0.061399 8.27920 1.56586 6.86422 -0.008416 0.032774 -0.038534 5.51410 6.41290 6.80978 0.000598 -0.009625 -0.008739 15.20600 8.78455 6.85512 -0.002091 0.007137 -0.037317 13.80237 6.40133 6.84109 0.011619 -0.001104 -0.017763 12.43140 8.77610 6.85756 0.007274 0.024887 -0.029766 2.72876 1.56458 6.87543 -0.016111 -0.007568 -0.020156 12.41497 3.97825 6.87167 -0.018574 0.014305 -0.018317 11.04880 1.57380 6.86299 -0.011817 0.012714 -0.024418 9.67381 3.97384 6.85254 -0.016950 0.017908 -0.041844 9.66233 8.77449 6.86127 -0.002773 0.002730 -0.030363 8.29178 6.38849 6.85400 -0.015193 -0.002406 -0.047042 6.89435 8.78160 6.85261 -0.003899 0.002498 -0.040240 11.04626 6.37771 6.86278 -0.018679 0.013364 -0.031444 7.75729 3.52046 9.23694 0.094829 -0.006313 -0.109604 7.63123 5.08328 9.12601 0.003205 -0.143877 -0.012057 5.31716 4.39444 9.30598 -0.027301 -0.065178 0.086877 4.17471 5.44585 9.25951 -0.114189 0.049198 -0.034811 7.12042 4.26032 9.32836 -0.050210 -0.005915 0.167147 4.33075 4.47948 9.26247 0.075558 -0.229608 -0.104731 8.75193 4.28652 11.71438 0.071392 -0.045597 0.154721 6.59759 5.51671 11.97031 0.124254 -0.245577 0.148555 7.33326 4.26314 12.01270 -0.144887 0.406262 -0.022323 ----------------------------------------------------------------------------------- total drift: -0.000271 0.000299 -0.006197 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4388530749 eV energy without entropy= -455.4399748988 energy(sigma->0) = -455.43922702 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.204 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 0.376 0.214 7.201 7.791 9 0.374 0.213 7.204 7.791 10 0.375 0.213 7.202 7.790 11 0.374 0.213 7.203 7.790 12 0.374 0.213 7.203 7.790 13 0.375 0.213 7.204 7.791 14 0.375 0.213 7.203 7.791 15 0.375 0.214 7.202 7.790 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 7.835 19 0.365 0.273 7.196 7.835 20 0.365 0.272 7.197 7.835 21 0.365 0.272 7.197 7.834 22 0.366 0.273 7.197 7.835 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 0.364 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 7.836 32 0.365 0.273 7.195 7.833 33 0.366 0.275 7.194 7.834 34 0.365 0.272 7.199 7.835 35 0.365 0.273 7.191 7.830 36 0.365 0.272 7.198 7.835 37 0.364 0.271 7.199 7.834 38 0.365 0.271 7.198 7.834 39 0.365 0.272 7.198 7.835 40 0.365 0.272 7.199 7.836 41 0.365 0.271 7.198 7.834 42 0.366 0.274 7.196 7.837 43 0.367 0.275 7.197 7.839 44 0.365 0.272 7.199 7.836 45 0.365 0.272 7.199 7.836 46 0.365 0.273 7.197 7.835 47 0.366 0.273 7.199 7.838 48 0.365 0.272 7.199 7.836 49 0.368 0.227 7.208 7.803 50 0.374 0.211 7.211 7.796 51 0.352 0.222 7.187 7.761 52 0.375 0.214 7.208 7.797 53 0.377 0.217 7.216 7.810 54 0.376 0.216 7.200 7.792 55 0.378 0.217 7.209 7.803 56 0.376 0.216 7.200 7.792 57 0.374 0.212 7.206 7.792 58 0.375 0.214 7.205 7.794 59 0.376 0.215 7.201 7.792 60 0.377 0.216 7.207 7.800 61 0.377 0.216 7.199 7.792 62 0.379 0.217 7.210 7.805 63 0.376 0.217 7.199 7.792 64 0.377 0.216 7.200 7.793 65 1.157 0.630 0.351 2.137 66 1.144 0.622 0.343 2.109 67 1.150 0.672 0.344 2.166 68 1.170 0.628 0.350 2.149 69 0.147 0.641 0.000 0.789 70 0.148 0.637 0.000 0.785 71 0.155 0.623 0.000 0.778 72 0.155 0.622 0.000 0.777 73 0.521 0.696 0.110 1.327 -------------------------------------------------- tot 29.42 21.37 462.32 513.11 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 0.000 0.000 2 0.000 0.000 0.000 0.000 3 0.000 0.000 0.000 0.000 4 0.000 0.000 0.000 0.000 5 0.000 0.000 0.000 0.000 6 0.000 0.000 0.000 0.000 7 0.000 0.000 0.000 0.000 8 0.000 0.000 0.000 0.000 9 0.000 0.000 0.000 0.000 10 0.000 0.000 0.000 0.000 11 0.000 0.000 0.000 0.000 12 0.000 0.000 0.000 0.000 13 0.000 0.000 0.000 0.000 14 0.000 0.000 0.000 0.000 15 0.000 0.000 0.000 0.000 16 0.000 0.000 0.000 0.000 17 0.000 -0.000 0.000 0.000 18 0.000 -0.000 0.000 0.000 19 0.000 -0.000 0.000 0.000 20 0.000 -0.000 0.000 0.000 21 0.000 -0.000 0.000 0.000 22 0.000 -0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 0.000 -0.000 0.000 0.000 25 0.000 -0.000 0.000 0.000 26 0.000 -0.000 0.000 0.000 27 0.000 -0.000 0.000 0.000 28 0.000 -0.000 0.000 0.000 29 0.000 -0.000 0.000 0.000 30 0.000 -0.000 0.000 0.000 31 0.000 -0.000 0.000 0.000 32 0.000 -0.000 0.000 0.000 33 0.000 -0.000 0.000 0.000 34 -0.000 -0.000 0.000 0.000 35 -0.000 -0.000 0.000 0.000 36 -0.000 -0.000 0.000 0.000 37 -0.000 -0.000 0.000 0.000 38 0.000 -0.000 0.000 0.000 39 -0.000 -0.000 0.000 0.000 40 -0.000 -0.000 0.000 0.000 41 0.000 -0.000 0.000 0.000 42 0.000 -0.000 0.000 0.000 43 0.000 -0.000 0.000 0.000 44 -0.000 -0.000 0.000 0.000 45 0.000 -0.000 0.000 0.000 46 0.000 -0.000 0.000 0.000 47 0.000 -0.000 0.000 0.000 48 -0.000 -0.000 0.000 0.000 49 -0.000 -0.000 -0.000 -0.000 50 -0.000 -0.000 0.000 -0.000 51 -0.000 -0.000 -0.000 -0.000 52 0.000 -0.000 0.000 0.000 53 -0.000 -0.000 -0.000 -0.000 54 0.000 -0.000 0.000 0.000 55 -0.000 -0.000 0.000 -0.000 56 0.000 -0.000 0.000 -0.000 57 -0.000 -0.000 -0.000 -0.000 58 -0.000 -0.000 -0.000 -0.000 59 0.000 -0.000 0.000 0.000 60 0.000 -0.000 -0.000 -0.000 61 0.000 -0.000 -0.000 -0.000 62 -0.000 -0.000 -0.000 -0.000 63 0.000 -0.000 -0.000 -0.000 64 -0.000 -0.000 -0.000 -0.000 65 -0.000 -0.000 -0.000 -0.000 66 -0.000 -0.000 -0.000 -0.000 67 -0.000 0.000 0.000 -0.000 68 -0.000 -0.000 0.000 -0.000 69 0.000 -0.000 -0.000 -0.000 70 -0.000 0.000 -0.000 0.000 71 0.000 0.000 -0.000 0.000 72 0.000 0.000 -0.000 0.000 73 -0.000 0.000 -0.000 0.000 -------------------------------------------------- tot 0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6388.077 User time (sec): 5045.045 System time (sec): 1343.032 Elapsed time (sec): 6401.954 Maximum memory used (kb): 220528. Average memory used (kb): N/A Minor page faults: 377273 Major page faults: 7 Voluntary context switches: 3574