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 08:01:58 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 8 2.77 9 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 2.81 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 2.79 31 2.80 27 2.80 15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 16 2.77 14 2.77 13 2.78 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 2.77 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 2.81 21 0.497 0.998 0.079- 23 2.77 19 2.77 38 2.77 37 2.77 31 2.77 30 2.77 17 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 2.76 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 2.77 26 2.78 7 2.79 14 2.79 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 21 2.77 31 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 26 2.78 24 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 2.76 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 2.77 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 2.80 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 2.77 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 2.77 33 2.78 50 2.79 61 2.80 57 2.81 40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.77 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 2.77 38 2.78 45 2.78 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 2.78 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 2.80 52 2.81 49 0.415 0.414 0.233- 65 2.65 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 2.79 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 2.79 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 2.80 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 2.80 41 2.81 38 2.81 65 0.516 0.367 0.318- 69 0.98 66 1.57 49 2.65 66 0.424 0.530 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 0.307 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) 0.663652890 0.664964940 0.999889560 0.413909560 0.914730290 0.999745430 0.413934020 0.665074940 0.999921050 0.163793110 0.915007230 0.999629470 0.913944150 0.414779850 0.000192840 0.913767120 0.165039200 0.999886020 0.664005820 0.414780890 0.999750770 0.163853070 0.165121240 0.000259880 0.913589210 0.915112680 0.999651610 0.913637170 0.664843900 0.999971150 0.663837420 0.914821870 0.999727450 0.163738310 0.665027990 0.999871750 0.664101070 0.164688550 0.999833840 0.413925930 0.414710950 0.999816880 0.413754740 0.164705370 0.000126590 0.163718600 0.414703210 0.000158410 0.747374360 0.747747270 0.078907440 0.747524990 0.497993680 0.078964090 0.497542930 0.747919660 0.079105560 0.997924570 0.497635870 0.079543020 0.497308660 0.997848800 0.078941810 0.247323200 0.248548140 0.079815310 0.247662130 0.998145070 0.078834020 0.998294210 0.248630260 0.079511150 0.497638080 0.497776210 0.078662980 0.247417680 0.748190130 0.078678140 0.247365670 0.497796660 0.078952460 0.997345390 0.747713570 0.078690910 0.747687950 0.248071450 0.078944700 0.747177730 0.998264170 0.078878820 0.496813880 0.248076980 0.078929760 0.997267900 0.998770600 0.078642040 0.329707540 0.331636640 0.157292240 0.081050520 0.581121020 0.156995250 0.081967320 0.332103790 0.158554090 0.830682160 0.580902820 0.156871730 0.580668970 0.081397820 0.156772430 0.581155480 0.831004240 0.156718290 0.330930390 0.080580840 0.156999550 0.830892610 0.831665940 0.156345560 0.581437790 0.580312570 0.156774180 0.581742890 0.330167270 0.156166990 0.331095560 0.582004260 0.156018870 0.832027040 0.330564580 0.156737290 0.330441580 0.831663830 0.156533770 0.081011190 0.081860270 0.156797760 0.079852740 0.832745000 0.155902110 0.831126360 0.081441300 0.156758120 0.414785780 0.413921100 0.233375200 0.415006290 0.162224070 0.236034340 0.160897070 0.415956800 0.238421530 0.665211220 0.163105560 0.236257790 0.163432400 0.667869810 0.234405030 0.914084160 0.914898950 0.235945320 0.911616670 0.666667770 0.235463560 0.664268350 0.914040760 0.236026520 0.164659480 0.162927680 0.236629400 0.912628700 0.414331710 0.236503910 0.914605990 0.163912450 0.236212100 0.665595450 0.413884540 0.235860160 0.414590780 0.913847760 0.236151530 0.415215780 0.665337790 0.235914690 0.164558170 0.914587250 0.235857880 0.664207320 0.664236960 0.236204100 0.515990460 0.366764660 0.318082320 0.423501330 0.529597030 0.314144030 0.250834130 0.457674860 0.320385070 0.093031990 0.567047430 0.318760890 0.420238200 0.443556560 0.321231250 0.157497540 0.466500480 0.318745410 0.566182780 0.446275970 0.403124050 0.307485390 0.574606550 0.412023960 0.439417070 0.444131050 0.413348210 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) 0.66365289 0.66496494 0.99988956 0.41390956 0.91473029 0.99974543 0.41393402 0.66507494 0.99992105 0.16379311 0.91500723 0.99962947 0.91394415 0.41477985 0.00019284 0.91376712 0.16503920 0.99988602 0.66400582 0.41478089 0.99975077 0.16385307 0.16512124 0.00025988 0.91358921 0.91511268 0.99965161 0.91363717 0.66484390 0.99997115 0.66383742 0.91482187 0.99972745 0.16373831 0.66502799 0.99987175 0.66410107 0.16468855 0.99983384 0.41392593 0.41471095 0.99981688 0.41375474 0.16470537 0.00012659 0.16371860 0.41470321 0.00015841 0.74737436 0.74774727 0.07890744 0.74752499 0.49799368 0.07896409 0.49754293 0.74791966 0.07910556 0.99792457 0.49763587 0.07954302 0.49730866 0.99784880 0.07894181 0.24732320 0.24854814 0.07981531 0.24766213 0.99814507 0.07883402 0.99829421 0.24863026 0.07951115 0.49763808 0.49777621 0.07866298 0.24741768 0.74819013 0.07867814 0.24736567 0.49779666 0.07895246 0.99734539 0.74771357 0.07869091 0.74768795 0.24807145 0.07894470 0.74717773 0.99826417 0.07887882 0.49681388 0.24807698 0.07892976 0.99726790 0.99877060 0.07864204 0.32970754 0.33163664 0.15729224 0.08105052 0.58112102 0.15699525 0.08196732 0.33210379 0.15855409 0.83068216 0.58090282 0.15687173 0.58066897 0.08139782 0.15677243 0.58115548 0.83100424 0.15671829 0.33093039 0.08058084 0.15699955 0.83089261 0.83166594 0.15634556 0.58143779 0.58031257 0.15677418 0.58174289 0.33016727 0.15616699 0.33109556 0.58200426 0.15601887 0.83202704 0.33056458 0.15673729 0.33044158 0.83166383 0.15653377 0.08101119 0.08186027 0.15679776 0.07985274 0.83274500 0.15590211 0.83112636 0.08144130 0.15675812 0.41478578 0.41392110 0.23337520 0.41500629 0.16222407 0.23603434 0.16089707 0.41595680 0.23842153 0.66521122 0.16310556 0.23625779 0.16343240 0.66786981 0.23440503 0.91408416 0.91489895 0.23594532 0.91161667 0.66666777 0.23546356 0.66426835 0.91404076 0.23602652 0.16465948 0.16292768 0.23662940 0.91262870 0.41433171 0.23650391 0.91460599 0.16391245 0.23621210 0.66559545 0.41388454 0.23586016 0.41459078 0.91384776 0.23615153 0.41521578 0.66533779 0.23591469 0.16455817 0.91458725 0.23585788 0.66420732 0.66423696 0.23620410 0.51599046 0.36676466 0.31808232 0.42350133 0.52959703 0.31414403 0.25083413 0.45767486 0.32038507 0.09303199 0.56704743 0.31876089 0.42023820 0.44355656 0.32123125 0.15749754 0.46650048 0.31874541 0.56618278 0.44627597 0.40312405 0.30748539 0.57460655 0.41202396 0.43941707 0.44413105 0.41334821 position of ions in cartesian coordinates (Angst): 11.04405268 6.38468534 29.04920218 9.65973510 8.78281654 29.04501486 8.27605441 6.38574151 29.05011704 6.88825433 8.78547559 29.04164594 12.43211830 3.98252399 0.00560247 11.04573086 1.58462995 29.04909934 9.66108289 3.98253398 29.04517000 2.73196383 1.58541766 0.00755014 15.20175299 8.78648807 29.04228916 13.81493233 6.38352317 29.05157257 12.43116787 8.78369585 29.04449250 5.50189942 6.38529072 29.04868476 8.27576461 1.58126317 29.04758338 6.88808454 3.98186245 29.04709065 5.50029321 1.58142467 0.00367774 4.11401807 3.98178813 0.00460219 12.43116390 7.17952293 2.29245136 11.04833746 4.78150464 2.29409718 9.66226355 7.18117814 2.29820722 13.82250897 4.77806912 2.31091649 11.04513583 9.58088197 2.29344989 4.11986161 2.38644411 2.31882717 8.27897217 9.58372662 2.29031833 12.44625706 2.38723259 2.30999059 8.27666083 4.77941660 2.28534920 6.89064934 7.18377507 2.28578964 5.50202910 4.77961295 2.29375930 15.20238081 7.17919936 2.28616064 9.66471287 2.38186716 2.29353385 13.81771172 9.58487016 2.29161988 6.88332789 2.38192025 2.29309981 16.59324370 9.58973267 2.28474085 5.49384544 3.18422140 4.56971876 4.12001412 5.57965486 4.56109049 2.74976411 3.18870676 4.60637855 12.42989530 5.57755980 4.55750193 6.88904332 0.78154416 4.55461703 11.04984269 7.97891779 4.55304413 4.11568786 0.77369990 4.56121541 13.82232128 7.98527113 4.54221542 9.66327597 5.57189250 4.55466787 8.27999069 3.17011319 4.53702754 6.89713459 5.58813532 4.53272429 11.05706841 3.17392798 4.55359613 8.27385924 7.98525087 4.54768338 1.35195122 0.78598439 4.55535293 5.50159933 7.99563176 4.52933213 9.66608029 0.78196164 4.55420129 6.89323911 3.97427867 6.78011216 5.50041406 1.55760038 6.85736659 4.08968527 3.99382452 6.92672022 8.27929750 1.56606404 6.86385835 5.51426131 6.41257656 6.81003121 15.20605565 8.78443594 6.85478035 13.80264178 6.40103513 6.84078406 12.43161551 8.77619599 6.85713940 2.72874453 1.56435612 6.87465452 12.41504980 3.97822116 6.87100873 11.04878524 1.57381142 6.86253095 9.67373808 3.97392764 6.85230624 9.66239546 8.77434290 6.86077124 8.29172225 6.38826528 6.85389047 6.89440833 8.78144314 6.85224000 11.04616407 6.37769562 6.86229853 7.75387589 3.52150438 9.24105821 7.63111124 5.08494537 9.12664139 5.31807039 4.39438201 9.30795865 4.17483524 5.44452677 9.26077230 7.11797223 4.25882463 9.33254221 4.33218137 4.47912153 9.26032257 8.75112005 4.28493515 11.71172548 6.59436217 5.51710594 11.97028932 7.33379109 4.26434062 12.00876197 -------------------------------------------------------------------------------------------------------- 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 4689 (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) : 0.4215694E+04 (-0.2538006E+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] -14405.223721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010425 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64180089 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400694.68828445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.15093347 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00202217 eigenvalues EBANDS = 2463.15007829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4215.69415841 eV energy without entropy = 4215.69618058 energy(sigma->0) = 4215.69483246 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4322075E+04 (-0.3927701E+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] -14405.223721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010425 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64180089 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400694.68828445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.15093347 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00121436 eigenvalues EBANDS = -1858.92568147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -106.38079354 eV energy without entropy = -106.37957918 energy(sigma->0) = -106.38038876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) :-0.3210742E+03 (-0.3000415E+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] -14405.223721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010425 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64180089 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400694.68828445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.15093347 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00986226 eigenvalues EBANDS = -2180.01095996 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.45499541 eV energy without entropy = -427.46485768 energy(sigma->0) = -427.45828284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) :-0.8459328E+01 (-0.8360395E+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] -14405.223721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010425 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64180089 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400694.68828445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.15093347 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01192698 eigenvalues EBANDS = -2188.47235260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.91432333 eV energy without entropy = -435.92625032 energy(sigma->0) = -435.91829900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.2936692E+00 (-0.2928790E+00) number of electron 674.0000008 magnetization 69.8726977 augmentation part 188.3602764 magnetization 53.6377224 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem Tr[quadrupol] -14405.223721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99208E+01 rms(broyden)= 0.99204E+01 rms(prec ) = 0.99964E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64180089 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400694.68828445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.15093347 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01194105 eigenvalues EBANDS = -2188.76603582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.20799249 eV energy without entropy = -436.21993354 energy(sigma->0) = -436.21197284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9712 total energy-change (2. order) : 0.4725241E+02 (-0.1106810E+02) number of electron 674.0000009 magnetization 67.0802835 augmentation part 199.3806338 magnetization 50.5738562 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.799894 electrons x Angstroem Tr[quadrupol] -14392.524607 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018718 eV added-field ion interaction 37.939004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71775E+01 rms(broyden)= 0.71768E+01 rms(prec ) = 0.76755E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9144 0.9144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.57251154 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -399839.35683365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64350052 PAW double counting = 52048.89680713 -50340.64575648 entropy T*S EENTRO = 0.01844155 eigenvalues EBANDS = -2949.67397728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.95557799 eV energy without entropy = -388.97401954 energy(sigma->0) = -388.96172517 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11256 total energy-change (2. order) :-0.3914602E+03 (-0.4161246E+02) number of electron 674.0000008 magnetization 65.5097244 augmentation part 182.0018616 magnetization 47.7252825 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.270371 electrons x Angstroem Tr[quadrupol] -14404.563937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.150243 eV added-field ion interaction -241.278661 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14617E+02 rms(broyden)= 0.14617E+02 rms(prec ) = 0.19601E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6132 1.0739 0.1524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1111.22332131 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400690.73597548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.97011122 PAW double counting = 55997.59951009 -54322.72530202 entropy T*S EENTRO = -0.00691781 eigenvalues EBANDS = -2168.33030138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -780.41582539 eV energy without entropy = -780.40890759 energy(sigma->0) = -780.41351946 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10062 total energy-change (2. order) : 0.2836450E+03 (-0.1115878E+02) number of electron 674.0000008 magnetization 62.7318023 augmentation part 196.1073808 magnetization 50.3536204 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 2.434063 electrons x Angstroem Tr[quadrupol] -14407.791358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.173327 eV added-field ion interaction 93.660736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90709E+01 rms(broyden)= 0.90706E+01 rms(prec ) = 0.10272E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6313 1.4043 0.3288 0.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1447.13963424 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400410.50272319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.09125197 PAW double counting = 57935.02716656 -56284.54409272 entropy T*S EENTRO = -0.02367947 eigenvalues EBANDS = -2476.54813140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.77084535 eV energy without entropy = -496.74716587 energy(sigma->0) = -496.76295219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10190 total energy-change (2. order) : 0.8257269E+02 (-0.6658368E+01) number of electron 674.0000009 magnetization 60.3319831 augmentation part 200.7982216 magnetization 48.5446436 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.243373 electrons x Angstroem Tr[quadrupol] -14385.780683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001733 eV added-field ion interaction -10.817064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55520E+01 rms(broyden)= 0.55518E+01 rms(prec ) = 0.73020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7075 1.6935 0.6321 0.3824 0.1218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.83342907 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -399792.46598657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.43815675 PAW double counting = 60624.53728373 -59003.13981552 entropy T*S EENTRO = -0.00881534 eigenvalues EBANDS = -2882.98213740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.19815661 eV energy without entropy = -414.18934127 energy(sigma->0) = -414.19521816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10338 total energy-change (2. order) : 0.1720590E+02 (-0.4105095E+01) number of electron 674.0000009 magnetization 58.5888213 augmentation part 199.9287794 magnetization 43.8627577 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -2.405508 electrons x Angstroem Tr[quadrupol] -14411.397550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.169284 eV added-field ion interaction -92.561940 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43080E+01 rms(broyden)= 0.43074E+01 rms(prec ) = 0.61917E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6935 1.8403 0.6201 0.5129 0.3684 0.1257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1260.92100114 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400441.92286757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.14867150 PAW double counting = 61106.43725693 -59478.01914252 entropy T*S EENTRO = -0.02602865 eigenvalues EBANDS = -2142.12087594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.99225644 eV energy without entropy = -396.96622778 energy(sigma->0) = -396.98358022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10333 total energy-change (2. order) : 0.4127324E+01 (-0.2490948E+01) number of electron 674.0000008 magnetization 56.8881995 augmentation part 199.2989548 magnetization 40.9604328 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.674757 electrons x Angstroem Tr[quadrupol] -14424.512881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013320 eV added-field ion interaction -27.977292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46996E+01 rms(broyden)= 0.46994E+01 rms(prec ) = 0.59672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6753 2.1363 0.7244 0.4300 0.4300 0.1277 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.66161335 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400671.36803800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69277685 PAW double counting = 61577.13076300 -59950.30509664 entropy T*S EENTRO = -0.00894787 eigenvalues EBANDS = -1974.25773227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.86493291 eV energy without entropy = -392.85598505 energy(sigma->0) = -392.86195029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9960 total energy-change (2. order) : 0.1639876E+02 (-0.7764467E+00) number of electron 674.0000009 magnetization 55.8927198 augmentation part 200.3944364 magnetization 39.7470688 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.009477 electrons x Angstroem Tr[quadrupol] -14416.545464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.421207 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29996E+01 rms(broyden)= 0.29987E+01 rms(prec ) = 0.38198E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6378 2.0738 0.6128 0.6128 0.3890 0.3890 0.1267 0.2603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.23101604 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400480.21496136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.01339053 PAW double counting = 62299.91573579 -60682.14930496 entropy T*S EENTRO = 0.01053330 eigenvalues EBANDS = -2166.86230970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.46617171 eV energy without entropy = -376.47670501 energy(sigma->0) = -376.46968281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) : 0.6156455E+00 (-0.3318701E+00) number of electron 674.0000009 magnetization 55.2604290 augmentation part 200.8223937 magnetization 39.2290300 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.211298 electrons x Angstroem Tr[quadrupol] -14411.244013 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001306 eV added-field ion interaction 6.239280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24490E+01 rms(broyden)= 0.24489E+01 rms(prec ) = 0.31748E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6004 2.0906 0.5842 0.4834 0.4834 0.4059 0.4059 0.1269 0.2226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.89019893 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400361.39281301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.39254680 PAW double counting = 62131.80571854 -60513.13807004 entropy T*S EENTRO = 0.00009046 eigenvalues EBANDS = -2290.99792656 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.85052621 eV energy without entropy = -375.85061667 energy(sigma->0) = -375.85055636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10129 total energy-change (2. order) : 0.1429524E+01 (-0.1363143E+00) number of electron 674.0000009 magnetization 53.8578332 augmentation part 200.9075074 magnetization 38.1483587 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.243270 electrons x Angstroem Tr[quadrupol] -14408.580240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001731 eV added-field ion interaction 9.360814 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16464E+01 rms(broyden)= 0.16463E+01 rms(prec ) = 0.19982E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6190 2.1330 0.7143 0.7143 0.6088 0.4204 0.4204 0.1268 0.2400 0.1935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.01130854 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400300.21224390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.83787610 PAW double counting = 62145.39322306 -60526.92221264 entropy T*S EENTRO = -0.01387487 eigenvalues EBANDS = -2352.10480729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.42100233 eV energy without entropy = -374.40712746 energy(sigma->0) = -374.41637737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10467 total energy-change (2. order) :-0.2593666E+01 (-0.1288042E+00) number of electron 674.0000009 magnetization 52.0754946 augmentation part 201.0405298 magnetization 36.2976315 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.341782 electrons x Angstroem Tr[quadrupol] -14402.660677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003417 eV added-field ion interaction 10.092237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12057E+01 rms(broyden)= 0.12056E+01 rms(prec ) = 0.13044E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6249 2.1093 0.8774 0.8774 0.5467 0.5467 0.3639 0.3639 0.1268 0.2381 0.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.74104465 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400191.21468158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.85041775 PAW double counting = 62225.03810319 -60607.43500470 entropy T*S EENTRO = -0.00718839 eigenvalues EBANDS = -2460.57708823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.01466864 eV energy without entropy = -377.00748025 energy(sigma->0) = -377.01227251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10454 total energy-change (2. order) :-0.5082516E+01 (-0.1113227E+00) number of electron 674.0000009 magnetization 49.2458853 augmentation part 201.0276980 magnetization 33.8314097 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.446537 electrons x Angstroem Tr[quadrupol] -14400.871435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005833 eV added-field ion interaction 26.508462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13242E+01 rms(broyden)= 0.13242E+01 rms(prec ) = 0.15847E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6511 1.9605 1.1185 1.1185 0.6556 0.6556 0.3680 0.3680 0.3562 0.1268 0.2486 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.15485402 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400151.23699142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.91177901 PAW double counting = 62175.49720402 -60556.57559719 entropy T*S EENTRO = -0.01178508 eigenvalues EBANDS = -2520.42637684 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.09718481 eV energy without entropy = -382.08539973 energy(sigma->0) = -382.09325645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11269 total energy-change (2. order) :-0.5312327E+01 (-0.1958632E+00) number of electron 674.0000009 magnetization 46.8466113 augmentation part 200.6484324 magnetization 32.0348416 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.576483 electrons x Angstroem Tr[quadrupol] -14401.214359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009722 eV added-field ion interaction 39.382669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10021E+01 rms(broyden)= 0.10021E+01 rms(prec ) = 0.11108E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6704 1.8022 1.8022 0.9748 0.6818 0.6818 0.5793 0.3662 0.3662 0.1268 0.2539 0.2260 0.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.02517211 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400166.16970971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.78479635 PAW double counting = 62049.84974335 -60427.82033282 entropy T*S EENTRO = -0.00331536 eigenvalues EBANDS = -2523.66559478 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.40951220 eV energy without entropy = -387.40619684 energy(sigma->0) = -387.40840708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10641 total energy-change (2. order) :-0.3630528E+01 (-0.9370803E-01) number of electron 674.0000009 magnetization 44.7214038 augmentation part 200.4970175 magnetization 30.3077653 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.698757 electrons x Angstroem Tr[quadrupol] -14401.229914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014284 eV added-field ion interaction 51.905533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68691E+00 rms(broyden)= 0.68689E+00 rms(prec ) = 0.72612E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6730 1.9624 1.9624 0.6661 0.6661 0.8577 0.7069 0.3807 0.3807 0.3750 0.1268 0.2405 0.2405 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.54347442 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400165.00126776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.27108868 PAW double counting = 62034.39992159 -60411.46081347 entropy T*S EENTRO = -0.00974118 eigenvalues EBANDS = -2539.37243134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.04004039 eV energy without entropy = -391.03029921 energy(sigma->0) = -391.03679333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10476 total energy-change (2. order) :-0.3097013E+01 (-0.4924694E-01) number of electron 674.0000009 magnetization 41.5653015 augmentation part 200.4903524 magnetization 27.7822866 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.768568 electrons x Angstroem Tr[quadrupol] -14400.295243 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017281 eV added-field ion interaction 54.798120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65679E+00 rms(broyden)= 0.65678E+00 rms(prec ) = 0.72971E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7082 2.1297 2.1297 0.8627 0.8627 0.6985 0.6985 0.6670 0.3836 0.3836 0.1268 0.3162 0.2466 0.2270 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.43306462 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400147.31569448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.02340177 PAW double counting = 62064.50187403 -60441.87076726 entropy T*S EENTRO = -0.01366416 eigenvalues EBANDS = -2560.48499631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.13705313 eV energy without entropy = -394.12338897 energy(sigma->0) = -394.13249841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11509 total energy-change (2. order) :-0.3648707E+01 (-0.1005963E+00) number of electron 674.0000009 magnetization 38.1615947 augmentation part 200.4948833 magnetization 25.4617832 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.789972 electrons x Angstroem Tr[quadrupol] -14399.706338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018257 eV added-field ion interaction 56.324266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71865E+00 rms(broyden)= 0.71864E+00 rms(prec ) = 0.84169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7302 2.2932 2.2932 1.0587 1.0587 0.6860 0.6860 0.6353 0.3752 0.3752 0.4155 0.1268 0.2974 0.2428 0.2259 0.1826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.95823487 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400133.49408435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.51984468 PAW double counting = 62060.87479145 -60438.45398683 entropy T*S EENTRO = -0.01739560 eigenvalues EBANDS = -2576.76289310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.78576023 eV energy without entropy = -397.76836462 energy(sigma->0) = -397.77996169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11958 total energy-change (2. order) :-0.3042807E+01 (-0.1114787E+00) number of electron 674.0000009 magnetization 34.9766144 augmentation part 200.4259590 magnetization 23.6193276 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.794543 electrons x Angstroem Tr[quadrupol] -14399.639857 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018469 eV added-field ion interaction 49.538296 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68956E+00 rms(broyden)= 0.68955E+00 rms(prec ) = 0.79519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7545 2.4961 2.4961 1.2256 1.2256 0.6675 0.6675 0.6088 0.6088 0.3761 0.3761 0.1268 0.3231 0.1827 0.2391 0.2360 0.2164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.17205308 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400138.62283472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.41913203 PAW double counting = 62023.45528526 -60400.89071315 entropy T*S EENTRO = -0.01731971 eigenvalues EBANDS = -2565.93389850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.82856704 eV energy without entropy = -400.81124732 energy(sigma->0) = -400.82279380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11788 total energy-change (2. order) :-0.2730913E+01 (-0.8682208E-01) number of electron 674.0000009 magnetization 29.3442613 augmentation part 200.3301858 magnetization 19.1520197 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.728858 electrons x Angstroem Tr[quadrupol] -14400.295324 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015541 eV added-field ion interaction 43.268299 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58988E+00 rms(broyden)= 0.58987E+00 rms(prec ) = 0.67719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8282 3.7427 2.4125 1.3764 1.3764 0.6714 0.6714 0.6854 0.6854 0.3782 0.3782 0.4227 0.1268 0.2973 0.2456 0.2268 0.1827 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1396.90498316 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400154.36415938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.35358816 PAW double counting = 61955.77448499 -60332.80571457 entropy T*S EENTRO = -0.01571256 eigenvalues EBANDS = -2544.99667836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.55947988 eV energy without entropy = -403.54376732 energy(sigma->0) = -403.55424236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12909 total energy-change (2. order) :-0.4137902E+01 (-0.1919582E+00) number of electron 674.0000009 magnetization 26.1098768 augmentation part 200.1174696 magnetization 18.1618431 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.520757 electrons x Angstroem Tr[quadrupol] -14401.821431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007934 eV added-field ion interaction 24.699522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61540E+00 rms(broyden)= 0.61539E+00 rms(prec ) = 0.72411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8566 4.4732 2.5006 1.4279 1.4279 0.6781 0.6781 0.6874 0.6874 0.5429 0.3787 0.3787 0.1268 0.2969 0.2911 0.2396 0.2289 0.1826 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.34381397 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400192.38168669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.22611475 PAW double counting = 61829.51633600 -60205.84828743 entropy T*S EENTRO = -0.02187620 eigenvalues EBANDS = -2490.12152461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.69738155 eV energy without entropy = -407.67550535 energy(sigma->0) = -407.69008948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11783 total energy-change (2. order) :-0.1988559E+01 (-0.6247550E-01) number of electron 674.0000009 magnetization 25.1027209 augmentation part 200.0060771 magnetization 18.7015195 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.327748 electrons x Angstroem Tr[quadrupol] -14403.307963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003143 eV added-field ion interaction 13.589342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64432E+00 rms(broyden)= 0.64432E+00 rms(prec ) = 0.77506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8122 4.4589 2.4879 1.4242 1.4242 0.6776 0.6776 0.6897 0.6897 0.5416 0.3786 0.3786 0.1268 0.3021 0.2876 0.2403 0.2286 0.1826 0.1921 0.0424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.23842465 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400222.32788237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.68711677 PAW double counting = 61746.15491734 -60122.09917755 entropy T*S EENTRO = -0.02205031 eigenvalues EBANDS = -2449.90701727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.68594008 eV energy without entropy = -409.66388977 energy(sigma->0) = -409.67858997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10577 total energy-change (2. order) :-0.3116758E+00 (-0.7798957E-02) number of electron 674.0000009 magnetization 24.3386941 augmentation part 199.9813257 magnetization 18.3973805 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.293048 electrons x Angstroem Tr[quadrupol] -14404.621647 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002512 eV added-field ion interaction 23.517062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60024E+00 rms(broyden)= 0.60024E+00 rms(prec ) = 0.71253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7929 4.4433 2.4763 1.4193 1.4193 0.6778 0.6778 0.6954 0.6954 0.5554 0.3258 0.3786 0.3786 0.1268 0.3024 0.2958 0.2401 0.2288 0.1826 0.1921 0.1460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.16677484 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400234.21711217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.42872956 PAW double counting = 61718.84088445 -60094.68455032 entropy T*S EENTRO = -0.02295286 eigenvalues EBANDS = -2448.09911802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.99761584 eV energy without entropy = -409.97466298 energy(sigma->0) = -409.98996489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10719 total energy-change (2. order) :-0.4180530E+00 (-0.3923081E-02) number of electron 674.0000009 magnetization 23.8000431 augmentation part 199.9689207 magnetization 18.2458521 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.274919 electrons x Angstroem Tr[quadrupol] -14405.386256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002211 eV added-field ion interaction 27.804046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59056E+00 rms(broyden)= 0.59056E+00 rms(prec ) = 0.69201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7899 4.4270 2.4651 1.4129 1.4129 0.7893 0.6792 0.6792 0.6979 0.6979 0.5720 0.3786 0.3786 0.1268 0.2968 0.2968 0.2173 0.2173 0.2392 0.2289 0.1827 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.45406038 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400242.00905633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.04082718 PAW double counting = 61703.21220910 -60079.04127310 entropy T*S EENTRO = -0.02229082 eigenvalues EBANDS = -2444.63987393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.41566884 eV energy without entropy = -410.39337802 energy(sigma->0) = -410.40823857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10564 total energy-change (2. order) :-0.3227370E+00 (-0.1670393E-02) number of electron 674.0000009 magnetization 25.5775878 augmentation part 199.9640104 magnetization 20.2945080 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.198939 electrons x Angstroem Tr[quadrupol] -14405.101187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001158 eV added-field ion interaction 13.590604 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62916E+00 rms(broyden)= 0.62916E+00 rms(prec ) = 0.75484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8329 4.3861 2.4108 2.0620 1.3876 1.3876 0.6826 0.6826 0.7010 0.7010 0.5102 0.5102 0.4514 0.3767 0.3767 0.1268 0.3035 0.2619 0.2422 0.2277 0.1827 0.1925 0.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.24167208 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400246.41961404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.78288813 PAW double counting = 61693.88031358 -60069.71522674 entropy T*S EENTRO = -0.01956010 eigenvalues EBANDS = -2426.07860746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.73840587 eV energy without entropy = -410.71884577 energy(sigma->0) = -410.73188584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11832 total energy-change (2. order) : 0.6758036E+00 (-0.6441540E-02) number of electron 674.0000009 magnetization 29.0932966 augmentation part 199.9938986 magnetization 22.8741254 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.295273 electrons x Angstroem Tr[quadrupol] -14404.415789 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002551 eV added-field ion interaction 28.100592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69096E+00 rms(broyden)= 0.69096E+00 rms(prec ) = 0.85593E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9434 4.6421 4.2535 2.4306 1.3850 1.3850 0.8514 0.8514 0.6784 0.6784 0.6452 0.6452 0.4884 0.3777 0.3777 0.1268 0.3107 0.3107 0.2453 0.2453 0.2263 0.1827 0.1929 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.75026667 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400228.33023104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.51820275 PAW double counting = 61724.51734093 -60100.44806626 entropy T*S EENTRO = -0.02029391 eigenvalues EBANDS = -2458.63955006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.06260225 eV energy without entropy = -410.04230834 energy(sigma->0) = -410.05583762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14323 total energy-change (2. order) : 0.7461125E+00 (-0.1872629E-01) number of electron 674.0000009 magnetization 32.4541368 augmentation part 200.0481109 magnetization 24.4029154 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.328691 electrons x Angstroem Tr[quadrupol] -14401.745933 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003161 eV added-field ion interaction 21.473959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91230E+00 rms(broyden)= 0.91230E+00 rms(prec ) = 0.12028E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0313 6.5305 4.8087 2.4949 1.4069 1.4069 0.9210 0.9210 0.6740 0.6740 0.6548 0.6548 0.5473 0.3776 0.3776 0.1268 0.3098 0.3098 0.2868 0.2560 0.2424 0.2272 0.1827 0.1929 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.12302397 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400199.09124373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.81977369 PAW double counting = 61755.37649807 -60131.39950982 entropy T*S EENTRO = -0.02990368 eigenvalues EBANDS = -2481.70485696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31648980 eV energy without entropy = -409.28658612 energy(sigma->0) = -409.30652191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12970 total energy-change (2. order) : 0.1378632E+01 (-0.9187164E-02) number of electron 674.0000009 magnetization 30.5539671 augmentation part 200.0373558 magnetization 20.9190133 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.402419 electrons x Angstroem Tr[quadrupol] -14400.418091 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004738 eV added-field ion interaction 20.287404 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90110E+00 rms(broyden)= 0.90109E+00 rms(prec ) = 0.11869E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9741 5.8357 4.9158 2.4869 1.4032 1.4032 0.9309 0.9309 0.6750 0.6750 0.6444 0.6444 0.5541 0.3775 0.3775 0.1890 0.1268 0.3145 0.3145 0.2872 0.2516 0.2438 0.2271 0.1827 0.1929 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.93489137 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400184.97597844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.44301739 PAW double counting = 61779.97351816 -60155.90902449 entropy T*S EENTRO = -0.01551617 eigenvalues EBANDS = -2494.97849467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.93785819 eV energy without entropy = -407.92234201 energy(sigma->0) = -407.93268613 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11049 total energy-change (2. order) :-0.8360556E+00 (-0.3007424E-02) number of electron 674.0000009 magnetization 25.1380917 augmentation part 200.0348192 magnetization 16.3199549 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.324066 electrons x Angstroem Tr[quadrupol] -14400.771613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003072 eV added-field ion interaction 13.436692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96426E+00 rms(broyden)= 0.96426E+00 rms(prec ) = 0.12771E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9337 5.4462 2.5294 2.5294 2.4739 1.4043 1.4043 0.9877 0.9877 0.6752 0.6752 0.6308 0.6308 0.5570 0.3774 0.3774 0.3423 0.3423 0.1268 0.3012 0.2510 0.2443 0.2272 0.1827 0.1929 0.2104 0.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.08584459 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400193.58965362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.63168812 PAW double counting = 61758.70885973 -60134.62758562 entropy T*S EENTRO = -0.02751964 eigenvalues EBANDS = -2479.54527601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.77391378 eV energy without entropy = -408.74639414 energy(sigma->0) = -408.76474057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14221 total energy-change (2. order) :-0.1206904E+01 (-0.2368076E-01) number of electron 674.0000009 magnetization 23.7829128 augmentation part 199.9774601 magnetization 17.7408721 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.122815 electrons x Angstroem Tr[quadrupol] -14403.005033 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000441 eV added-field ion interaction 4.725803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10584E+01 rms(broyden)= 0.10584E+01 rms(prec ) = 0.13945E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9111 5.4557 2.6608 2.6608 2.4767 1.4042 1.4042 0.9905 0.9905 0.6751 0.6751 0.6316 0.6316 0.5524 0.3774 0.3774 0.3449 0.3449 0.1268 0.3013 0.2517 0.2440 0.2272 0.1827 0.2124 0.1929 0.1674 0.0391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.37758738 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400227.47488298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.45009929 PAW double counting = 61689.57833532 -60065.29757871 entropy T*S EENTRO = -0.01869310 eigenvalues EBANDS = -2437.18541328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.98081741 eV energy without entropy = -409.96212432 energy(sigma->0) = -409.97458638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10603 total energy-change (2. order) : 0.4574006E+00 (-0.1191814E-02) number of electron 674.0000009 magnetization 13.6369664 augmentation part 199.9557821 magnetization 8.1011884 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.083752 electrons x Angstroem Tr[quadrupol] -14403.540187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000205 eV added-field ion interaction 2.972836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10381E+01 rms(broyden)= 0.10381E+01 rms(prec ) = 0.13740E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0537 6.2311 4.3962 4.3962 2.4263 1.3982 1.3982 0.9942 0.9942 0.6746 0.6746 0.6583 0.6583 0.5159 0.4174 0.4174 0.3775 0.3775 0.1268 0.3157 0.3157 0.2919 0.2463 0.2463 0.2270 0.1929 0.1675 0.1827 0.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.62485615 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400235.52117205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.85543739 PAW double counting = 61674.51150942 -60050.13492343 entropy T*S EENTRO = -0.00864374 eigenvalues EBANDS = -2427.44020920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.52341678 eV energy without entropy = -409.51477304 energy(sigma->0) = -409.52053554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15806 total energy-change (2. order) :-0.1346756E+01 (-0.3837448E-01) number of electron 674.0000009 magnetization 6.8084593 augmentation part 199.8907717 magnetization 4.4613033 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.150755 electrons x Angstroem Tr[quadrupol] -14407.308480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000665 eV added-field ion interaction -5.351131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87495E+00 rms(broyden)= 0.87494E+00 rms(prec ) = 0.11568E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0976 8.8263 4.0794 4.0794 2.2774 1.4163 1.4163 0.8407 0.8407 0.6777 0.6777 0.6105 0.6105 0.6703 0.6703 0.6047 0.3774 0.3774 0.3391 0.3391 0.1268 0.2985 0.2507 0.2267 0.2408 0.2408 0.1827 0.1929 0.1674 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.30042925 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400287.92390116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.27327937 PAW double counting = 61591.80562200 -59967.14444421 entropy T*S EENTRO = 0.00426359 eigenvalues EBANDS = -2366.77515021 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.87017270 eV energy without entropy = -410.87443629 energy(sigma->0) = -410.87159389 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16032 total energy-change (2. order) :-0.1731337E+01 (-0.4567238E-01) number of electron 674.0000009 magnetization 11.7756236 augmentation part 199.9076254 magnetization 10.9218661 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.346847 electrons x Angstroem Tr[quadrupol] -14410.811050 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003519 eV added-field ion interaction -10.241812 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71364E+00 rms(broyden)= 0.71364E+00 rms(prec ) = 0.94133E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0825 9.6759 3.3151 3.3151 2.2340 1.5522 1.5522 0.9325 0.9325 0.8666 0.8666 0.6762 0.6762 0.5744 0.5744 0.6078 0.6078 0.3774 0.3774 0.3531 0.1268 0.3097 0.2966 0.2266 0.2456 0.2456 0.2409 0.1827 0.1929 0.1673 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.40689362 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400329.70053106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.47275507 PAW double counting = 61547.13553279 -59922.83150205 entropy T*S EENTRO = 0.00325257 eigenvalues EBANDS = -2319.67763908 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.60150948 eV energy without entropy = -412.60476204 energy(sigma->0) = -412.60259367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15772 total energy-change (2. order) :-0.2738932E+00 (-0.3385273E-01) number of electron 674.0000009 magnetization 9.3274323 augmentation part 199.8817848 magnetization 7.6906650 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.322474 electrons x Angstroem Tr[quadrupol] -14410.845509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003042 eV added-field ion interaction -8.559979 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56841E+00 rms(broyden)= 0.56840E+00 rms(prec ) = 0.68861E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1493 11.4499 3.6607 3.6607 2.1839 1.6094 1.6094 1.0076 1.0076 0.9616 0.9616 0.6754 0.6754 0.5878 0.5878 0.5631 0.5631 0.3774 0.3774 0.3871 0.1268 0.3241 0.3241 0.2822 0.2455 0.2455 0.2260 0.2320 0.1827 0.1929 0.1672 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.08920447 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400331.10152198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.11401112 PAW double counting = 61600.76870186 -59976.92707192 entropy T*S EENTRO = 0.01353718 eigenvalues EBANDS = -2319.42199214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.87540273 eV energy without entropy = -412.88893991 energy(sigma->0) = -412.87991512 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15187 total energy-change (2. order) :-0.1438710E+01 (-0.1957651E-01) number of electron 674.0000009 magnetization 3.4608587 augmentation part 199.8864381 magnetization 2.1924950 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.421676 electrons x Angstroem Tr[quadrupol] -14412.785254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005202 eV added-field ion interaction -9.935130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44339E+00 rms(broyden)= 0.44338E+00 rms(prec ) = 0.49440E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2345 14.8489 3.6248 3.6248 2.0539 1.6771 1.6771 1.0096 1.0096 1.0557 1.0557 0.6749 0.6749 0.5813 0.5813 0.5724 0.5724 0.5158 0.3773 0.3773 0.1268 0.3401 0.3227 0.2915 0.2454 0.2454 0.2266 0.2379 0.1929 0.1827 0.1852 0.1672 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.71189339 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400352.30868923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59595877 PAW double counting = 61604.90963787 -59981.50642687 entropy T*S EENTRO = 0.01165048 eigenvalues EBANDS = -2296.31786576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.31411268 eV energy without entropy = -414.32576316 energy(sigma->0) = -414.31799617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14949 total energy-change (2. order) :-0.1025372E+01 (-0.1768900E-01) number of electron 674.0000009 magnetization 1.3853308 augmentation part 199.9024607 magnetization 1.0775497 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.571179 electrons x Angstroem Tr[quadrupol] -14415.632855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009544 eV added-field ion interaction -13.457584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27600E+00 rms(broyden)= 0.27592E+00 rms(prec ) = 0.30039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 16.8156 3.4657 3.4657 1.9482 1.7728 1.7728 1.0838 1.0838 1.0013 1.0013 0.6745 0.6745 0.6310 0.6310 0.6174 0.5299 0.5299 0.3773 0.3773 0.3462 0.3462 0.1268 0.2919 0.2919 0.2457 0.2457 0.2305 0.2259 0.1930 0.1827 0.1673 0.1727 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.18509676 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400380.38858408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.40887450 PAW double counting = 61584.01930235 -59961.11396889 entropy T*S EENTRO = 0.00598214 eigenvalues EBANDS = -2264.04591655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.33948509 eV energy without entropy = -415.34546724 energy(sigma->0) = -415.34147914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12541 total energy-change (2. order) :-0.4261543E+00 (-0.3882568E-02) number of electron 674.0000009 magnetization 1.6374158 augmentation part 199.9784120 magnetization 1.7884866 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.600472 electrons x Angstroem Tr[quadrupol] -14416.473420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010548 eV added-field ion interaction -14.147740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29719E+00 rms(broyden)= 0.29719E+00 rms(prec ) = 0.34558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2475 16.9898 3.4781 3.4781 1.8676 1.8676 1.8611 1.0830 1.0830 0.9906 0.9906 0.6746 0.6746 0.6719 0.6719 0.6258 0.4661 0.4661 0.3777 0.3777 0.4010 0.4010 0.3317 0.3317 0.1268 0.2866 0.2266 0.2463 0.2434 0.2397 0.1929 0.1827 0.1742 0.1671 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.49393696 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400382.60363265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.91957950 PAW double counting = 61570.89098011 -59948.20126837 entropy T*S EENTRO = 0.00663554 eigenvalues EBANDS = -2260.86159912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.76563936 eV energy without entropy = -415.77227490 energy(sigma->0) = -415.76785120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11239 total energy-change (2. order) :-0.1968652E+00 (-0.1991839E-02) number of electron 674.0000009 magnetization 2.4674042 augmentation part 199.9917629 magnetization 2.5656018 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.599962 electrons x Angstroem Tr[quadrupol] -14416.496521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010531 eV added-field ion interaction -14.135744 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28076E+00 rms(broyden)= 0.28075E+00 rms(prec ) = 0.34232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2563 16.8929 3.7050 3.7050 2.0473 2.0473 1.6230 1.1810 1.1810 0.9769 0.9769 0.7851 0.7851 0.6765 0.6765 0.5850 0.5850 0.5477 0.5477 0.5011 0.3774 0.3774 0.1268 0.3449 0.3225 0.2941 0.2672 0.2454 0.2454 0.2264 0.2328 0.1929 0.1827 0.1735 0.1673 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.50595079 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400379.91990934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.71387888 PAW double counting = 61580.98135386 -59958.40458938 entropy T*S EENTRO = 0.00566787 eigenvalues EBANDS = -2263.43458590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96250455 eV energy without entropy = -415.96817242 energy(sigma->0) = -415.96439384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12875 total energy-change (2. order) :-0.5010235E+00 (-0.7115383E-02) number of electron 674.0000009 magnetization 1.5813864 augmentation part 199.9923389 magnetization 1.4964619 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.600851 electrons x Angstroem Tr[quadrupol] -14415.548076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010562 eV added-field ion interaction -33.876514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23899E+00 rms(broyden)= 0.23898E+00 rms(prec ) = 0.29950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 18.1755 3.7047 3.7047 2.2096 2.2096 1.4678 1.3572 1.3572 1.0235 1.0235 0.8161 0.8161 0.6751 0.6751 0.5765 0.5765 0.6071 0.5578 0.5578 0.3774 0.3774 0.1268 0.3549 0.3378 0.3089 0.2947 0.2538 0.2440 0.2440 0.2265 0.2356 0.1827 0.1929 0.1736 0.1673 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.76514968 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400372.21012243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17610703 PAW double counting = 61612.26316923 -59989.92200864 entropy T*S EENTRO = 0.00270465 eigenvalues EBANDS = -2251.12825625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46352804 eV energy without entropy = -416.46623269 energy(sigma->0) = -416.46442959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12018 total energy-change (2. order) :-0.2402893E+00 (-0.3093237E-02) number of electron 674.0000009 magnetization 0.8453400 augmentation part 200.0237361 magnetization 0.9051410 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.608271 electrons x Angstroem Tr[quadrupol] -14415.017557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010824 eV added-field ion interaction -43.369154 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22230E+00 rms(broyden)= 0.22230E+00 rms(prec ) = 0.27885E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2984 19.3478 3.6015 3.6015 2.2253 2.2253 1.4737 1.4737 1.4810 1.0310 1.0310 0.8227 0.8227 0.6747 0.6747 0.6358 0.6087 0.6087 0.5555 0.5555 0.3774 0.3774 0.4051 0.1268 0.3373 0.3209 0.3025 0.2797 0.2449 0.2449 0.2382 0.2269 0.2227 0.1929 0.1827 0.1736 0.1673 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.27224724 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400360.44745031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83145871 PAW double counting = 61617.96462408 -59995.77313122 entropy T*S EENTRO = 0.00362290 eigenvalues EBANDS = -2253.14491744 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70381738 eV energy without entropy = -416.70744028 energy(sigma->0) = -416.70502501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10869 total energy-change (2. order) :-0.9175845E-01 (-0.1041380E-02) number of electron 674.0000009 magnetization 0.6398901 augmentation part 200.0587565 magnetization 0.8235548 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.598604 electrons x Angstroem Tr[quadrupol] -14414.570285 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010483 eV added-field ion interaction -46.251872 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20464E+00 rms(broyden)= 0.20464E+00 rms(prec ) = 0.25709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3026 20.2327 3.5067 3.5067 2.2261 2.2261 1.5487 1.5487 1.5442 1.0197 1.0197 0.8764 0.8764 0.6750 0.6750 0.6800 0.6800 0.6058 0.5543 0.5543 0.4865 0.3774 0.3774 0.3500 0.3500 0.1268 0.3120 0.2919 0.2543 0.2453 0.2453 0.2264 0.2337 0.1929 0.1827 0.1737 0.1672 0.1672 0.1804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.38987088 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400347.04176748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65509145 PAW double counting = 61614.48516445 -59992.33100972 entropy T*S EENTRO = 0.00290193 eigenvalues EBANDS = -2263.54555602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79557583 eV energy without entropy = -416.79847776 energy(sigma->0) = -416.79654314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10768 total energy-change (2. order) :-0.7966756E-01 (-0.8071063E-03) number of electron 674.0000009 magnetization 0.8590505 augmentation part 200.0889812 magnetization 1.0484026 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.572995 electrons x Angstroem Tr[quadrupol] -14414.036337 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009605 eV added-field ion interaction -44.273217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17234E+00 rms(broyden)= 0.17234E+00 rms(prec ) = 0.21403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3010 20.6676 3.4624 3.4624 2.3721 2.3721 1.5392 1.5392 1.4983 1.0144 1.0144 0.9602 0.9602 0.6755 0.6755 0.7551 0.7551 0.5657 0.5657 0.5483 0.5483 0.3774 0.3774 0.4150 0.3482 0.1268 0.3150 0.2945 0.2869 0.2496 0.2440 0.2440 0.2264 0.2322 0.1929 0.1827 0.1736 0.1672 0.1682 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1309.36940374 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400329.59528017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49560846 PAW double counting = 61618.57625532 -59996.47560303 entropy T*S EENTRO = 0.00305218 eigenvalues EBANDS = -2282.83840857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87524340 eV energy without entropy = -416.87829558 energy(sigma->0) = -416.87626079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11018 total energy-change (2. order) :-0.1085220E+00 (-0.8193739E-03) number of electron 674.0000009 magnetization 1.3591046 augmentation part 200.1142221 magnetization 1.4606511 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.527275 electrons x Angstroem Tr[quadrupol] -14413.246365 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008134 eV added-field ion interaction -40.740576 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13054E+00 rms(broyden)= 0.13054E+00 rms(prec ) = 0.15834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2998 20.7641 3.4491 3.4491 2.5533 2.5533 1.6269 1.6269 1.2932 1.1052 1.1052 1.0301 1.0301 0.7853 0.7853 0.6755 0.6755 0.5773 0.5773 0.5634 0.5634 0.5030 0.3774 0.3774 0.1268 0.3485 0.3485 0.3155 0.2962 0.2723 0.2451 0.2451 0.2398 0.2265 0.2327 0.1929 0.1827 0.1736 0.1672 0.1675 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.90351551 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400307.48912030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29968565 PAW double counting = 61632.16721140 -60010.16386045 entropy T*S EENTRO = 0.00255344 eigenvalues EBANDS = -2308.29347935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98376543 eV energy without entropy = -416.98631887 energy(sigma->0) = -416.98461657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11004 total energy-change (2. order) :-0.1104827E+00 (-0.7060332E-03) number of electron 674.0000009 magnetization 1.8051467 augmentation part 200.1300714 magnetization 1.7620164 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.495461 electrons x Angstroem Tr[quadrupol] -14413.031715 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007182 eV added-field ion interaction -24.977988 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88790E-01 rms(broyden)= 0.88787E-01 rms(prec ) = 0.98495E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 20.7943 3.4342 3.4342 2.5797 2.5797 1.7175 1.7175 1.2767 1.1724 1.1724 1.0391 1.0391 0.7811 0.7811 0.6754 0.6754 0.5783 0.5783 0.5602 0.5602 0.4611 0.4611 0.3774 0.3774 0.3553 0.3553 0.1268 0.3102 0.2913 0.2718 0.2453 0.2453 0.2406 0.2263 0.2305 0.1929 0.1827 0.1736 0.1674 0.1674 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.66705588 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400285.50422071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10623776 PAW double counting = 61646.08969569 -60024.18209767 entropy T*S EENTRO = 0.00172959 eigenvalues EBANDS = -2345.86237735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.09424814 eV energy without entropy = -417.09597773 energy(sigma->0) = -417.09482467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10623 total energy-change (2. order) :-0.9988084E-01 (-0.4189932E-03) number of electron 674.0000009 magnetization 1.7574889 augmentation part 200.1446375 magnetization 1.5927742 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.439686 electrons x Angstroem Tr[quadrupol] -14412.074144 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005656 eV added-field ion interaction -26.101760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81007E-01 rms(broyden)= 0.81006E-01 rms(prec ) = 0.90515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2956 21.0958 3.3877 3.3877 2.5589 2.5589 1.8412 1.8412 1.3980 1.3253 1.3253 1.0409 1.0409 0.8168 0.8168 0.6752 0.6752 0.6724 0.6724 0.5603 0.5603 0.5631 0.5631 0.3774 0.3774 0.3802 0.3516 0.1268 0.3131 0.3131 0.2941 0.2661 0.2452 0.2452 0.2383 0.2264 0.2321 0.1929 0.1827 0.1736 0.1673 0.1674 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.54480964 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400266.65668545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93795509 PAW double counting = 61654.03553770 -60032.19270057 entropy T*S EENTRO = 0.00185062 eigenvalues EBANDS = -2363.45462468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19412898 eV energy without entropy = -417.19597960 energy(sigma->0) = -417.19474585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11151 total energy-change (2. order) :-0.7644796E-01 (-0.4884154E-03) number of electron 674.0000009 magnetization 1.7077268 augmentation part 200.1673973 magnetization 1.5121243 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.378449 electrons x Angstroem Tr[quadrupol] -14410.997182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004190 eV added-field ion interaction -23.595592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62968E-01 rms(broyden)= 0.62966E-01 rms(prec ) = 0.67516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3010 21.1682 3.3646 3.3646 2.4521 2.4521 2.2578 2.2578 1.6131 1.3634 1.3634 1.0334 1.0334 0.8528 0.8528 0.6753 0.6753 0.7136 0.7136 0.5680 0.5680 0.5701 0.5701 0.4628 0.3774 0.3774 0.3536 0.3536 0.1268 0.3097 0.3097 0.2882 0.2661 0.2453 0.2453 0.2384 0.2264 0.2313 0.1929 0.1827 0.1736 0.1673 0.1674 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.05244305 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400240.61061257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76538400 PAW double counting = 61655.49677815 -60033.70010742 entropy T*S EENTRO = 0.00187092 eigenvalues EBANDS = -2391.86606175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27057694 eV energy without entropy = -417.27244786 energy(sigma->0) = -417.27120058 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11632 total energy-change (2. order) :-0.9129784E-01 (-0.5692990E-03) number of electron 674.0000009 magnetization 1.7299288 augmentation part 200.1889698 magnetization 1.5006750 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.302978 electrons x Angstroem Tr[quadrupol] -14409.749402 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002685 eV added-field ion interaction -17.986142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51084E-01 rms(broyden)= 0.51081E-01 rms(prec ) = 0.52275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 20.9961 3.3519 3.3519 3.2369 2.6436 2.6436 1.8119 1.8119 1.3647 1.3647 1.0307 1.0307 0.6753 0.6753 0.8165 0.8165 0.8103 0.8103 0.5714 0.5714 0.5874 0.5874 0.5895 0.3774 0.3774 0.3773 0.1268 0.3548 0.3253 0.3144 0.2871 0.2871 0.2605 0.2453 0.2453 0.2384 0.2264 0.2315 0.1929 0.1827 0.1736 0.1673 0.1674 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.66339791 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400209.39757765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.57946071 PAW double counting = 61659.71069430 -60037.95433208 entropy T*S EENTRO = 0.00160230 eigenvalues EBANDS = -2428.55484895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36187479 eV energy without entropy = -417.36347709 energy(sigma->0) = -417.36240889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11706 total energy-change (2. order) :-0.1187631E-01 (-0.5406487E-03) number of electron 674.0000009 magnetization 1.0188363 augmentation part 200.2025266 magnetization 0.7525817 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.221494 electrons x Angstroem Tr[quadrupol] -14408.577007 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001435 eV added-field ion interaction -10.505483 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57260E-01 rms(broyden)= 0.57257E-01 rms(prec ) = 0.58675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3131 21.2140 3.1851 3.1851 3.3864 2.3816 2.3816 1.5045 1.5045 0.9639 0.9639 0.8843 0.8843 0.8387 0.8387 0.5786 0.5786 0.5565 0.5565 0.4762 0.4762 0.4627 0.4627 0.1228 0.3550 0.3330 0.3175 0.3175 0.2882 0.1941 0.1852 0.1771 0.1730 0.1647 0.1674 0.2694 0.2499 0.2473 0.2279 0.2313 0.2383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.14530686 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400179.11396319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.50129711 PAW double counting = 61670.39944322 -60048.69422660 entropy T*S EENTRO = 0.00186792 eigenvalues EBANDS = -2466.20320508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37375109 eV energy without entropy = -417.37561901 energy(sigma->0) = -417.37437373 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11173 total energy-change (2. order) :-0.7790233E-01 (-0.4091446E-03) number of electron 674.0000009 magnetization 0.3016901 augmentation part 200.2046529 magnetization 0.1807068 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.221042 electrons x Angstroem Tr[quadrupol] -14408.505340 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001429 eV added-field ion interaction -9.165021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36110E-01 rms(broyden)= 0.36109E-01 rms(prec ) = 0.39416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3452 21.7479 3.9800 3.2589 3.2589 2.5329 2.5329 1.6481 1.6481 0.9507 0.9507 0.9632 0.9632 0.8832 0.8832 0.5812 0.5812 0.6232 0.6232 0.4763 0.4763 0.4857 0.4857 0.3815 0.3670 0.1245 0.3227 0.3227 0.2987 0.2877 0.1647 0.1774 0.1730 0.1674 0.1862 0.1940 0.2675 0.2274 0.2440 0.2440 0.2314 0.2382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.48577500 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400175.30013694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.41737626 PAW double counting = 61665.40997799 -60043.67604512 entropy T*S EENTRO = 0.00133128 eigenvalues EBANDS = -2471.37966057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.45165342 eV energy without entropy = -417.45298471 energy(sigma->0) = -417.45209718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11550 total energy-change (2. order) :-0.8245613E-01 (-0.5775016E-03) number of electron 674.0000009 magnetization -0.0358215 augmentation part 200.2070433 magnetization -0.0267440 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.191565 electrons x Angstroem Tr[quadrupol] -14407.827228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001074 eV added-field ion interaction -7.371252 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26613E-01 rms(broyden)= 0.26612E-01 rms(prec ) = 0.31952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3532 22.0301 4.5946 3.2660 3.2660 2.4507 2.4507 1.7477 1.7477 0.9669 0.9669 1.1395 0.9758 0.8705 0.8705 0.5884 0.5884 0.6160 0.6160 0.5591 0.5591 0.4520 0.4520 0.4513 0.3823 0.3551 0.1264 0.3215 0.3215 0.2999 0.2875 0.1940 0.1867 0.1776 0.1730 0.1647 0.1675 0.2674 0.2274 0.2437 0.2437 0.2313 0.2379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.27989940 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400160.48009599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31231333 PAW double counting = 61667.42738813 -60045.68687399 entropy T*S EENTRO = 0.00130236 eigenvalues EBANDS = -2487.97777147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.53410955 eV energy without entropy = -417.53541191 energy(sigma->0) = -417.53454367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10947 total energy-change (2. order) :-0.3708316E-01 (-0.2152805E-03) number of electron 674.0000009 magnetization -0.1358628 augmentation part 200.2046218 magnetization -0.0690774 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.187082 electrons x Angstroem Tr[quadrupol] -14407.566406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001024 eV added-field ion interaction -6.640583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25103E-01 rms(broyden)= 0.25102E-01 rms(prec ) = 0.27802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3623 22.1176 5.2854 3.2674 3.2674 2.6573 2.0526 1.8052 1.8052 1.6747 0.9737 0.9737 0.8677 0.8677 0.9082 0.8153 0.5895 0.5895 0.6092 0.6092 0.4979 0.4979 0.4530 0.4530 0.3918 0.1272 0.3663 0.3211 0.3211 0.3203 0.2890 0.2890 0.2658 0.2436 0.2436 0.2273 0.2314 0.2374 0.1938 0.1874 0.1779 0.1731 0.1675 0.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.01061818 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400155.00981812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26866035 PAW double counting = 61669.34597611 -60047.60423172 entropy T*S EENTRO = 0.00130433 eigenvalues EBANDS = -2494.17343051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57119271 eV energy without entropy = -417.57249704 energy(sigma->0) = -417.57162749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11193 total energy-change (2. order) :-0.5155754E-01 (-0.1835473E-03) number of electron 674.0000009 magnetization -0.0728679 augmentation part 200.1998130 magnetization 0.0033082 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.185860 electrons x Angstroem Tr[quadrupol] -14407.274153 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001011 eV added-field ion interaction -6.597196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21261E-01 rms(broyden)= 0.21261E-01 rms(prec ) = 0.22591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3753 22.1169 6.1524 3.2784 3.2784 2.5538 2.2416 2.0702 1.7469 1.7469 0.9681 0.9681 0.8731 0.8731 0.9233 0.9233 0.5845 0.5845 0.6450 0.6450 0.5301 0.5301 0.4560 0.4560 0.4806 0.3837 0.1276 0.3606 0.3230 0.3230 0.3010 0.1781 0.1732 0.1647 0.1675 0.1878 0.1938 0.2869 0.2693 0.2651 0.2273 0.2314 0.2435 0.2435 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.05401888 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400150.56838771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.21656156 PAW double counting = 61672.99326223 -60051.25665552 entropy T*S EENTRO = 0.00125977 eigenvalues EBANDS = -2498.65253814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62275026 eV energy without entropy = -417.62401003 energy(sigma->0) = -417.62317018 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11250 total energy-change (2. order) :-0.3823850E-01 (-0.1259321E-03) number of electron 674.0000009 magnetization -0.0857308 augmentation part 200.1966721 magnetization -0.0325816 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.186813 electrons x Angstroem Tr[quadrupol] -14407.062105 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001021 eV added-field ion interaction -6.631030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15320E-01 rms(broyden)= 0.15319E-01 rms(prec ) = 0.16170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2692 16.9931 4.4755 3.2699 3.2699 2.4752 2.4752 2.2362 1.1929 1.1929 0.9525 0.9525 1.0081 0.8855 0.7204 0.7204 0.6026 0.6026 0.5994 0.5090 0.5090 0.4506 0.0966 0.3989 0.3549 0.3444 0.1647 0.1736 0.1673 0.1833 0.1959 0.3086 0.3003 0.2883 0.2160 0.2264 0.2677 0.2587 0.2367 0.2410 0.2506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.02017493 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400147.45131505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.17805263 PAW double counting = 61674.57315773 -60052.83844487 entropy T*S EENTRO = 0.00117433 eigenvalues EBANDS = -2501.73351713 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66098875 eV energy without entropy = -417.66216308 energy(sigma->0) = -417.66138019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11291 total energy-change (2. order) :-0.4225814E-01 (-0.9555418E-04) number of electron 674.0000009 magnetization 0.0285484 augmentation part 200.1970321 magnetization 0.0735011 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.195112 electrons x Angstroem Tr[quadrupol] -14406.937860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001114 eV added-field ion interaction -6.925611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10670E-01 rms(broyden)= 0.10669E-01 rms(prec ) = 0.11255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2846 17.1012 5.3283 3.2528 3.2528 2.3716 2.3375 2.3375 1.4135 1.2147 1.2147 0.9741 0.9741 0.8937 0.7560 0.7560 0.6009 0.6009 0.6066 0.5933 0.5086 0.5086 0.4479 0.0947 0.3755 0.3542 0.3273 0.3026 0.3026 0.1647 0.1736 0.1673 0.1840 0.1969 0.2871 0.2135 0.2669 0.2599 0.2262 0.2481 0.2401 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.72550106 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400145.82604799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13726779 PAW double counting = 61672.31309716 -60050.56805219 entropy T*S EENTRO = 0.00114376 eigenvalues EBANDS = -2503.07588515 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.70324689 eV energy without entropy = -417.70439065 energy(sigma->0) = -417.70362814 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11077 total energy-change (2. order) :-0.4045018E-01 (-0.4743363E-04) number of electron 674.0000009 magnetization 0.0923404 augmentation part 200.1964662 magnetization 0.1026046 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.193531 electrons x Angstroem Tr[quadrupol] -14406.783416 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001096 eV added-field ion interaction -6.869472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79210E-02 rms(broyden)= 0.79207E-02 rms(prec ) = 0.92192E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3068 17.4822 6.1997 3.2521 3.2521 2.3855 2.1902 2.1902 2.1290 1.2051 1.2051 0.9900 0.9900 0.8919 0.7934 0.7934 0.6505 0.6057 0.6057 0.6092 0.5198 0.5198 0.0952 0.4047 0.4047 0.3766 0.3579 0.3194 0.3039 0.3039 0.2864 0.1647 0.1737 0.1673 0.1833 0.1957 0.2132 0.2672 0.2562 0.2267 0.2460 0.2407 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.78165758 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400143.48757800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.09948850 PAW double counting = 61671.87370594 -60050.11876251 entropy T*S EENTRO = 0.00108001 eigenvalues EBANDS = -2505.48301725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74369707 eV energy without entropy = -417.74477708 energy(sigma->0) = -417.74405707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10972 total energy-change (2. order) :-0.4567204E-01 (-0.2889006E-04) number of electron 674.0000009 magnetization 0.0607576 augmentation part 200.1972656 magnetization 0.0464093 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.194091 electrons x Angstroem Tr[quadrupol] -14406.668058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001102 eV added-field ion interaction -6.889378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70086E-02 rms(broyden)= 0.70083E-02 rms(prec ) = 0.89179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3288 17.8448 7.1251 3.2435 3.2435 2.3169 2.3169 2.3748 2.2158 1.2107 1.2107 0.9781 0.9781 0.8986 0.8330 0.8330 0.7225 0.6372 0.5655 0.5655 0.5896 0.5896 0.4546 0.4546 0.0945 0.3856 0.3587 0.3348 0.3132 0.2983 0.2983 0.1647 0.1673 0.1737 0.1833 0.1956 0.2811 0.2121 0.2673 0.2560 0.2270 0.2462 0.2407 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.76174530 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400141.74880643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.05533611 PAW double counting = 61670.65930186 -60048.89848086 entropy T*S EENTRO = 0.00105768 eigenvalues EBANDS = -2507.20925144 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.78936911 eV energy without entropy = -417.79042679 energy(sigma->0) = -417.78972167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9452 total energy-change (2. order) :-0.2013015E-01 (-0.1136395E-04) number of electron 674.0000009 magnetization 0.0159549 augmentation part 200.1980929 magnetization 0.0036852 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.196177 electrons x Angstroem Tr[quadrupol] -14406.632182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001126 eV added-field ion interaction -6.963420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43701E-02 rms(broyden)= 0.43699E-02 rms(prec ) = 0.54409E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 18.1445 7.6041 3.2470 3.2470 2.3838 2.3838 2.4131 2.1399 0.9780 0.9780 1.1965 1.1965 1.0805 0.8469 0.8469 0.8282 0.6760 0.6016 0.6016 0.5814 0.5122 0.5122 0.4329 0.4329 0.0963 0.3783 0.3514 0.3322 0.1647 0.1673 0.1736 0.1832 0.3115 0.2955 0.2955 0.1955 0.2119 0.2770 0.2672 0.2558 0.2268 0.2460 0.2361 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.68767975 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400141.30830524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03529300 PAW double counting = 61669.94081836 -60048.18080671 entropy T*S EENTRO = 0.00110334 eigenvalues EBANDS = -2507.57501044 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.80949926 eV energy without entropy = -417.81060260 energy(sigma->0) = -417.80986704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8494 total energy-change (2. order) :-0.4622090E-02 (-0.5695905E-05) number of electron 674.0000009 magnetization -0.0090177 augmentation part 200.1985759 magnetization -0.0126829 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.199603 electrons x Angstroem Tr[quadrupol] -14406.643930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001166 eV added-field ion interaction -7.085014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24712E-02 rms(broyden)= 0.24708E-02 rms(prec ) = 0.28697E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2726 15.0718 7.2243 2.6721 2.6721 2.3358 2.3358 2.2828 1.5303 1.5303 1.2183 0.9423 0.9423 0.8223 0.7302 0.6802 0.5213 0.5213 0.5782 0.5782 0.5428 0.4430 0.0940 0.3775 0.3610 0.3441 0.1645 0.1672 0.1742 0.1824 0.1960 0.3163 0.3071 0.2950 0.2293 0.2361 0.2414 0.2462 0.2554 0.2711 0.2683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.56604582 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400141.75025574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03081010 PAW double counting = 61669.71047587 -60047.95389479 entropy T*S EENTRO = 0.00110136 eigenvalues EBANDS = -2507.00813265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81412135 eV energy without entropy = -417.81522270 energy(sigma->0) = -417.81448847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7273 total energy-change (2. order) :-0.1043018E-02 (-0.2083219E-05) number of electron 674.0000009 magnetization -0.0089332 augmentation part 200.1984122 magnetization -0.0069715 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.203636 electrons x Angstroem Tr[quadrupol] -14406.710711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001213 eV added-field ion interaction -6.620595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23348E-02 rms(broyden)= 0.23345E-02 rms(prec ) = 0.28211E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2703 15.2966 7.2631 2.6627 2.6627 2.3641 2.3641 2.3003 1.5980 1.5980 1.4155 0.9532 0.9532 0.8318 0.7365 0.6400 0.6400 0.6615 0.5197 0.5197 0.5504 0.0941 0.4390 0.4039 0.3768 0.3618 0.3385 0.1646 0.1672 0.1742 0.1826 0.1958 0.3161 0.2986 0.2986 0.2680 0.2680 0.2299 0.2511 0.2439 0.2439 0.2364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.03041749 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400142.62324289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03052575 PAW double counting = 61669.70063846 -60047.94704897 entropy T*S EENTRO = 0.00112081 eigenvalues EBANDS = -2506.59730368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81516437 eV energy without entropy = -417.81628517 energy(sigma->0) = -417.81553797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7187 total energy-change (2. order) :-0.1198961E-02 (-0.1982725E-05) number of electron 674.0000009 magnetization 0.0017228 augmentation part 200.1984653 magnetization 0.0034797 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.206515 electrons x Angstroem Tr[quadrupol] -14406.765541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001248 eV added-field ion interaction -6.098044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19008E-02 rms(broyden)= 0.19005E-02 rms(prec ) = 0.21936E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 15.3304 7.9642 2.6275 2.6275 2.4026 2.4026 1.9412 1.9412 1.5667 1.5667 0.9608 0.9608 0.9754 0.7232 0.7232 0.7240 0.5267 0.5267 0.6188 0.5755 0.4923 0.4572 0.0896 0.3824 0.3643 0.3387 0.1646 0.1672 0.1743 0.1829 0.1952 0.3179 0.2987 0.2987 0.2730 0.2674 0.2575 0.2253 0.2335 0.2335 0.2470 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.55293421 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400143.31916160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03059046 PAW double counting = 61669.71541777 -60047.96427814 entropy T*S EENTRO = 0.00111904 eigenvalues EBANDS = -2506.42271373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81636333 eV energy without entropy = -417.81748236 energy(sigma->0) = -417.81673634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7121 total energy-change (2. order) :-0.7967555E-03 (-0.1753770E-05) number of electron 674.0000009 magnetization 0.0012479 augmentation part 200.1977846 magnetization 0.0006082 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.209876 electrons x Angstroem Tr[quadrupol] -14406.445286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001289 eV added-field ion interaction -13.085352 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12507E-02 rms(broyden)= 0.12502E-02 rms(prec ) = 0.15166E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2787 15.2905 8.1930 2.6571 2.6571 2.7172 2.3994 2.0368 2.0368 1.5157 1.5157 1.1709 0.9602 0.9602 0.7653 0.7653 0.6800 0.6800 0.5284 0.5284 0.5737 0.4949 0.4949 0.0872 0.4480 0.3832 0.3586 0.3378 0.1646 0.1670 0.1743 0.1833 0.1937 0.3179 0.2138 0.3011 0.2916 0.2236 0.2355 0.2418 0.2463 0.2569 0.2681 0.2681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.56558513 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400144.18572827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03174961 PAW double counting = 61670.01073959 -60048.26191200 entropy T*S EENTRO = 0.00111451 eigenvalues EBANDS = -2498.56843731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81716008 eV energy without entropy = -417.81827459 energy(sigma->0) = -417.81753159 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6669 total energy-change (2. order) :-0.4163807E-03 (-0.9899653E-06) number of electron 674.0000009 magnetization 0.0028512 augmentation part 200.1977353 magnetization 0.0021470 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.213373 electrons x Angstroem Tr[quadrupol] -14406.345380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001332 eV added-field ion interaction -15.849889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73609E-03 rms(broyden)= 0.73541E-03 rms(prec ) = 0.96457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2981 15.2873 8.8219 2.6398 2.6398 3.1821 2.3475 2.1076 2.1076 1.5423 1.5423 1.5010 0.9659 0.9659 0.8679 0.7416 0.6889 0.6889 0.6035 0.5772 0.5291 0.5291 0.4775 0.4775 0.0887 0.3948 0.3750 0.3557 0.1645 0.1670 0.1743 0.1835 0.1902 0.3314 0.2066 0.3154 0.2961 0.2961 0.2273 0.2675 0.2675 0.2567 0.2357 0.2456 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.80100463 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400145.00509621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03245143 PAW double counting = 61669.85416938 -60048.10720004 entropy T*S EENTRO = 0.00111744 eigenvalues EBANDS = -2494.98375176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81757646 eV energy without entropy = -417.81869390 energy(sigma->0) = -417.81794894 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6378 total energy-change (2. order) :-0.3539543E-03 (-0.8527508E-06) number of electron 674.0000009 magnetization 0.0071096 augmentation part 200.1976187 magnetization 0.0061278 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.215705 electrons x Angstroem Tr[quadrupol] -14406.372459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001361 eV added-field ion interaction -16.023149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78628E-03 rms(broyden)= 0.78566E-03 rms(prec ) = 0.94804E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1399 11.1499 5.9842 3.0528 2.1069 2.1069 2.0585 2.0585 1.6884 1.3422 1.3422 0.9259 0.9259 1.0785 0.6878 0.6878 0.7065 0.5715 0.5715 0.6483 0.5480 0.5480 0.0541 0.4194 0.3719 0.3589 0.1646 0.1669 0.1746 0.1880 0.1909 0.3331 0.3105 0.3025 0.2866 0.2276 0.2371 0.2420 0.2453 0.2670 0.2670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.62771512 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400145.76690533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03344160 PAW double counting = 61669.69051206 -60047.94394766 entropy T*S EENTRO = 0.00112370 eigenvalues EBANDS = -2494.04959857 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81793042 eV energy without entropy = -417.81905412 energy(sigma->0) = -417.81830498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5604 total energy-change (2. order) :-0.2764472E-03 (-0.4722008E-06) number of electron 674.0000009 magnetization 0.0196482 augmentation part 200.1975859 magnetization 0.0178286 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.216099 electrons x Angstroem Tr[quadrupol] -14406.411272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001366 eV added-field ion interaction -15.407655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99107E-03 rms(broyden)= 0.99064E-03 rms(prec ) = 0.12855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1385 11.0539 6.2003 3.0605 2.1420 2.1420 2.1678 2.1678 1.5650 1.4453 1.4453 1.1503 0.8867 0.8867 0.7645 0.7645 0.7536 0.5982 0.5982 0.0340 0.6496 0.5643 0.5643 0.4172 0.3739 0.3607 0.1647 0.1670 0.1747 0.1863 0.1923 0.3330 0.3149 0.3149 0.3028 0.2869 0.2283 0.2379 0.2408 0.2454 0.2668 0.2668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.24320419 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400145.99027305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03360710 PAW double counting = 61669.63419060 -60047.88724351 entropy T*S EENTRO = 0.00112483 eigenvalues EBANDS = -2494.44254570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81820686 eV energy without entropy = -417.81933170 energy(sigma->0) = -417.81858181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5970 total energy-change (2. order) :-0.2419346E-03 (-0.3141399E-06) number of electron 674.0000009 magnetization 0.0158083 augmentation part 200.1974411 magnetization 0.0114466 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.216324 electrons x Angstroem Tr[quadrupol] -14406.448636 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001369 eV added-field ion interaction -14.778250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11518E-02 rms(broyden)= 0.11515E-02 rms(prec ) = 0.12644E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1322 11.1709 6.1996 3.0880 2.0066 2.0066 2.1998 2.1998 1.6174 1.6174 1.3096 1.3096 0.9471 0.9471 0.9515 0.7407 0.7564 0.6134 0.6134 0.6259 0.5672 0.5672 0.0471 0.4341 0.4108 0.3715 0.3541 0.1646 0.1669 0.1746 0.1873 0.1930 0.3329 0.3092 0.3071 0.2288 0.2849 0.2358 0.2419 0.2448 0.2766 0.2618 0.2674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.87260649 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400146.18977766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03390986 PAW double counting = 61669.65910569 -60047.91187774 entropy T*S EENTRO = 0.00112327 eigenvalues EBANDS = -2494.87326739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81844880 eV energy without entropy = -417.81957207 energy(sigma->0) = -417.81882322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3444 total energy-change (2. order) :-0.7115222E-04 (-0.9710667E-07) number of electron 674.0000009 magnetization 0.0089863 augmentation part 200.1974658 magnetization 0.0054424 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.216285 electrons x Angstroem Tr[quadrupol] -14406.482114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001369 eV added-field ion interaction -14.130300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88058E-03 rms(broyden)= 0.88012E-03 rms(prec ) = 0.91170E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1297 11.2938 6.1522 3.1299 2.0800 2.0800 2.0824 2.0824 1.8920 1.8920 1.2851 1.2851 0.9032 0.9032 1.0494 0.7692 0.6642 0.6642 0.0564 0.6887 0.5879 0.5879 0.5731 0.5731 0.4125 0.3852 0.3601 0.1647 0.1669 0.1754 0.1824 0.1914 0.3346 0.3136 0.3136 0.2983 0.2879 0.2233 0.2301 0.2647 0.2661 0.2445 0.2445 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.52055661 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400146.24764690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03395694 PAW double counting = 61669.59994528 -60047.85228481 entropy T*S EENTRO = 0.00112033 eigenvalues EBANDS = -2495.46389607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81851995 eV energy without entropy = -417.81964028 energy(sigma->0) = -417.81889339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3429 total energy-change (2. order) :-0.2028843E-04 (-0.6332493E-07) number of electron 674.0000009 magnetization 0.0077135 augmentation part 200.1975376 magnetization 0.0056296 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.216182 electrons x Angstroem Tr[quadrupol] -14406.513822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001367 eV added-field ion interaction -13.478532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55858E-03 rms(broyden)= 0.55786E-03 rms(prec ) = 0.58667E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1353 11.2688 6.4612 3.4741 2.1929 2.1929 2.1656 2.1656 1.8030 1.8030 1.3720 1.3720 0.8889 0.8889 1.0596 0.7038 0.7038 0.7682 0.6718 0.5998 0.5998 0.5498 0.5498 0.0546 0.4204 0.3959 0.3910 0.3585 0.1646 0.1669 0.1754 0.1821 0.1821 0.1958 0.3320 0.3103 0.2966 0.2916 0.2916 0.2286 0.2399 0.2415 0.2451 0.2660 0.2660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.17232628 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400146.25169757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03388124 PAW double counting = 61669.52191635 -60047.77403239 entropy T*S EENTRO = 0.00111913 eigenvalues EBANDS = -2496.11178195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81854024 eV energy without entropy = -417.81965937 energy(sigma->0) = -417.81891328 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2995 total energy-change (2. order) :-0.2790669E-04 (-0.3086057E-07) number of electron 674.0000009 magnetization 0.0028933 augmentation part 200.1975373 magnetization 0.0011028 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.216366 electrons x Angstroem Tr[quadrupol] -14406.516124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001370 eV added-field ion interaction -13.490026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52429E-03 rms(broyden)= 0.52353E-03 rms(prec ) = 0.60741E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2051 12.4099 7.8149 3.6614 2.2048 2.2048 2.1133 1.6666 1.6666 1.2877 1.0980 0.7263 0.7263 0.9142 0.8044 0.7421 0.7079 0.7079 0.6142 0.0526 0.5208 0.5208 0.3983 0.3933 0.1646 0.1672 0.1761 0.1795 0.1918 0.3404 0.3404 0.3309 0.3042 0.2817 0.2749 0.2749 0.2294 0.2361 0.2424 0.2456 0.2659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.16083033 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400146.34294639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03416985 PAW double counting = 61669.50778007 -60047.75983059 entropy T*S EENTRO = 0.00111976 eigenvalues EBANDS = -2496.00941984 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81856815 eV energy without entropy = -417.81968791 energy(sigma->0) = -417.81894140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4297 total energy-change (2. order) :-0.2888926E-04 (-0.7710465E-07) number of electron 674.0000009 magnetization 0.0024181 augmentation part 200.1976594 magnetization 0.0016146 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.216510 electrons x Angstroem Tr[quadrupol] -14406.518427 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001371 eV added-field ion interaction -13.499023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24478E-03 rms(broyden)= 0.24314E-03 rms(prec ) = 0.28690E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2053 12.4359 7.8201 4.1574 2.4159 2.4159 1.9253 1.6054 1.6054 1.2878 1.1144 0.7601 0.7601 0.9042 0.8056 0.7813 0.6670 0.6670 0.6004 0.6004 0.0552 0.4867 0.4867 0.4052 0.3926 0.3453 0.3453 0.1646 0.1672 0.1752 0.1797 0.1917 0.3310 0.3024 0.2875 0.2748 0.2748 0.2301 0.2659 0.2373 0.2423 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.15183122 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400146.41936549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03418917 PAW double counting = 61669.43931210 -60047.69144772 entropy T*S EENTRO = 0.00112129 eigenvalues EBANDS = -2495.92396626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81859704 eV energy without entropy = -417.81971832 energy(sigma->0) = -417.81897080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3018 total energy-change (2. order) :-0.4553187E-04 (-0.3004878E-07) number of electron 674.0000009 magnetization 0.0026882 augmentation part 200.1976335 magnetization 0.0020704 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.216552 electrons x Angstroem Tr[quadrupol] -14406.554017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001372 eV added-field ion interaction -12.855518 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18410E-03 rms(broyden)= 0.18192E-03 rms(prec ) = 0.19703E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2124 12.4350 7.9192 4.4292 2.5456 2.5456 1.8691 1.6221 1.6221 1.3242 1.1780 0.7572 0.7572 0.9847 0.9263 0.7942 0.6978 0.6978 0.7154 0.6145 0.0640 0.5151 0.5151 0.3852 0.3852 0.3779 0.3779 0.1646 0.1672 0.1752 0.1824 0.1880 0.3307 0.3172 0.2968 0.2866 0.2716 0.2716 0.2655 0.2297 0.2322 0.2454 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.79533515 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400146.51177731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03431072 PAW double counting = 61669.41872820 -60047.67078998 entropy T*S EENTRO = 0.00112338 eigenvalues EBANDS = -2496.47530139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81864257 eV energy without entropy = -417.81976595 energy(sigma->0) = -417.81901703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3562 total energy-change (2. order) :-0.4276410E-04 (-0.7293174E-07) number of electron 674.0000009 magnetization 0.0006446 augmentation part 200.1976247 magnetization -0.0000021 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.216550 electrons x Angstroem Tr[quadrupol] -14406.553936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001372 eV added-field ion interaction -12.855418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24592E-03 rms(broyden)= 0.24430E-03 rms(prec ) = 0.29689E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2359 12.4637 7.9559 5.4169 2.8103 2.4084 1.8691 1.8034 1.8034 1.3152 1.2933 1.1441 0.7471 0.7471 0.8725 0.8725 0.7011 0.7011 0.7286 0.6027 0.5478 0.5478 0.0610 0.4324 0.4324 0.3942 0.3564 0.1646 0.1671 0.1753 0.1793 0.1867 0.3313 0.3192 0.2181 0.3048 0.2905 0.2733 0.2733 0.2666 0.2308 0.2464 0.2464 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.79543587 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400146.56184830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03439891 PAW double counting = 61669.41123911 -60047.66316453 entropy T*S EENTRO = 0.00112025 eigenvalues EBANDS = -2496.42559531 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81868533 eV energy without entropy = -417.81980558 energy(sigma->0) = -417.81905875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3152 total energy-change (2. order) :-0.1884726E-04 (-0.4130497E-07) number of electron 674.0000009 magnetization 0.0011093 augmentation part 200.1976364 magnetization 0.0009535 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.216623 electrons x Angstroem Tr[quadrupol] -14406.555825 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001373 eV added-field ion interaction -12.859712 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13062E-03 rms(broyden)= 0.12754E-03 rms(prec ) = 0.16051E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2421 12.4835 7.9738 5.7758 3.0968 2.3535 1.9364 1.8750 1.8750 1.3817 1.3817 1.1074 0.7509 0.7509 0.9303 0.8469 0.7415 0.7415 0.7214 0.6010 0.6010 0.5585 0.0636 0.4882 0.4048 0.3907 0.1646 0.1671 0.1754 0.1814 0.1814 0.2042 0.3602 0.3574 0.2246 0.3340 0.3286 0.2416 0.2420 0.2452 0.2863 0.2863 0.2724 0.2661 0.3028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.79114031 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400146.62740183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03441986 PAW double counting = 61669.39414774 -60047.64613102 entropy T*S EENTRO = 0.00112327 eigenvalues EBANDS = -2496.35573119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81870418 eV energy without entropy = -417.81982745 energy(sigma->0) = -417.81907860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2850 total energy-change (2. order) :-0.9556323E-05 (-0.2604298E-07) number of electron 674.0000009 magnetization 0.0011093 augmentation part 200.1976364 magnetization 0.0009535 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.216575 electrons x Angstroem Tr[quadrupol] -14406.556010 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001372 eV added-field ion interaction -12.856879 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.79397376 Ewald energy TEWEN = 350206.63909536 -Hartree energ DENC = -400146.64787011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.03439986 PAW double counting = 61669.39663379 -60047.64858647 entropy T*S EENTRO = 0.00112237 eigenvalues EBANDS = -2496.33811560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81871374 eV energy without entropy = -417.81983610 energy(sigma->0) = -417.81908786 -------------------------------------------------------------------------------------------------------- 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 -73.7865 2 -73.7801 3 -73.7936 4 -73.7732 5 -73.7922 6 -73.7654 7 -73.7835 8 -73.7891 9 -73.7623 10 -73.7795 11 -73.7757 12 -73.7796 13 -73.7670 14 -73.7676 15 -73.7824 16 -73.7739 17 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GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.61945 E6 (eV) : -19.8856 E8 (eV) : -17.7338 % 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 385924.26275385139.98789************ -289.68862 113.83556 157.59117 Hartree396147.18259395513.02039************ -152.82892 99.91377 167.88977 E(xc) -2989.94131 -2990.44601 -3009.91258 -0.53325 0.04923 -0.15239 Local ************************800175.55552 419.20921 -208.93744 -326.72181 n-local 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0.675E+01 -.234E+01 -.110E-04 0.162E-04 0.565E-03 ----------------------------------------------------------------------------------------------- -.337E+02 0.668E+01 0.666E+01 0.327E-12 -.568E-13 0.000E+00 0.337E+02 -.668E+01 -.661E+01 -.205E-03 -.235E-05 -.511E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.04405 6.38469 29.04920 0.003689 0.000201 0.006612 9.65974 8.78282 29.04501 0.003074 -0.001556 0.012210 8.27605 6.38574 29.05012 -0.002489 -0.003726 -0.007683 6.88825 8.78548 29.04165 -0.000458 0.002382 0.003268 12.43212 3.98252 0.00560 0.001095 0.000701 0.012982 11.04573 1.58463 29.04910 0.004326 -0.001385 -0.000700 9.66108 3.98253 29.04517 0.000402 -0.002528 0.005010 2.73196 1.58542 0.00755 -0.002103 -0.003510 0.013947 15.20175 8.78649 29.04229 -0.000806 -0.004148 0.002025 13.81493 6.38352 29.05157 0.004751 0.000941 0.006929 12.43117 8.78370 29.04449 0.000159 -0.000602 0.007918 5.50190 6.38529 29.04868 -0.004123 -0.003982 -0.004849 8.27576 1.58126 29.04758 -0.004804 -0.001968 0.001941 6.88808 3.98186 29.04709 -0.001151 -0.001761 0.003288 5.50029 1.58142 0.00368 0.007376 -0.000304 0.011275 4.11402 3.98179 0.00460 0.003368 0.000367 0.017267 12.43116 7.17952 2.29245 0.008053 0.004187 -0.000735 11.04834 4.78150 2.29410 0.007973 0.001296 -0.003373 9.66226 7.18118 2.29821 -0.001017 0.000002 -0.013829 13.82251 4.77807 2.31092 0.000513 0.009962 -0.008543 11.04514 9.58088 2.29345 0.005498 0.003987 0.001235 4.11986 2.38644 2.31883 0.001255 -0.001456 -0.012818 8.27897 9.58373 2.29032 -0.002264 0.008905 -0.000802 12.44626 2.38723 2.30999 0.003476 0.006674 0.003031 8.27666 4.77942 2.28535 -0.006523 0.005612 -0.007184 6.89065 7.18378 2.28579 -0.003425 0.000892 -0.012184 5.50203 4.77961 2.29376 0.006094 0.008063 -0.004480 15.20238 7.17920 2.28616 0.006732 0.002269 -0.008189 9.66471 2.38187 2.29353 -0.000680 0.003700 -0.007219 13.81771 9.58487 2.29162 0.000384 -0.001938 -0.004719 6.88333 2.38192 2.29310 0.001781 0.010411 -0.001479 16.59324 9.58973 2.28474 0.000755 -0.005879 -0.000079 5.49385 3.18422 4.56972 0.007194 0.000613 0.002923 4.12001 5.57965 4.56109 -0.003991 0.016661 0.015748 2.74976 3.18871 4.60638 -0.000026 0.000153 0.010101 12.42990 5.57756 4.55750 0.006129 0.003388 0.019489 6.88904 0.78154 4.55462 0.008308 0.001206 0.003350 11.04984 7.97892 4.55304 0.001037 0.007471 0.012381 4.11569 0.77370 4.56122 0.005724 0.016291 0.020262 13.82232 7.98527 4.54222 -0.000279 0.009380 0.012402 9.66328 5.57189 4.55467 0.001955 0.016525 -0.007283 8.27999 3.17011 4.53703 -0.001509 0.017023 0.003600 6.89713 5.58814 4.53272 -0.001917 0.000817 0.002911 11.05707 3.17393 4.55360 -0.004085 0.007703 0.005093 8.27386 7.98525 4.54768 0.004168 0.000460 -0.000734 1.35195 0.78598 4.55535 -0.008046 0.003392 0.007180 5.50160 7.99563 4.52933 0.010478 -0.008297 0.014576 9.66608 0.78196 4.55420 -0.003438 0.007672 0.004687 6.89324 3.97428 6.78011 -0.023214 0.021819 0.018257 5.50041 1.55760 6.85737 0.011553 0.021786 -0.020503 4.08969 3.99382 6.92672 0.009846 -0.002257 -0.054340 8.27930 1.56606 6.86386 -0.007907 0.031437 -0.036492 5.51426 6.41258 6.81003 0.001569 -0.007651 -0.008314 15.20606 8.78444 6.85478 -0.001795 0.007274 -0.034554 13.80264 6.40104 6.84078 0.009536 0.000550 -0.015845 12.43162 8.77620 6.85714 0.006668 0.023257 -0.026820 2.72874 1.56436 6.87465 -0.015108 -0.006297 -0.017200 12.41505 3.97822 6.87101 -0.017484 0.014043 -0.015858 11.04879 1.57381 6.86253 -0.011302 0.012594 -0.021966 9.67374 3.97393 6.85231 -0.016938 0.017370 -0.038767 9.66240 8.77434 6.86077 -0.002387 0.003624 -0.027612 8.29172 6.38827 6.85389 -0.016309 -0.003949 -0.039402 6.89441 8.78144 6.85224 -0.004097 0.002687 -0.037126 11.04616 6.37770 6.86230 -0.016368 0.013395 -0.028611 7.75388 3.52150 9.24106 0.167363 -0.098950 -0.121759 7.63111 5.08495 9.12664 -0.095493 -0.293712 0.021070 5.31807 4.39438 9.30796 -0.012978 -0.067617 0.081907 4.17484 5.44453 9.26077 -0.118877 0.079940 -0.036047 7.11797 4.25882 9.33254 -0.020069 0.238268 0.133499 4.33218 4.47912 9.26032 0.058288 -0.260200 -0.099451 8.75112 4.28494 11.71173 0.154143 -0.010372 0.135815 6.59436 5.51711 11.97029 0.184770 -0.281384 0.141723 7.33379 4.26434 12.00876 -0.286025 0.408080 0.011638 ----------------------------------------------------------------------------------- total drift: 0.000067 0.000272 -0.001597 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.4381683084 eV energy without entropy= -455.4392906746 energy(sigma->0) = -455.43854243 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.214 7.202 7.791 11 0.374 0.213 7.203 7.790 12 0.375 0.213 7.203 7.791 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 7.791 16 0.376 0.213 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.365 0.273 7.197 7.835 19 0.365 0.273 7.197 7.835 20 0.365 0.272 7.197 7.835 21 0.365 0.272 7.197 7.834 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 0.223 7.186 7.761 52 0.375 0.214 7.207 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 0.217 7.207 7.800 61 0.377 0.216 7.199 7.792 62 0.379 0.217 7.209 7.805 63 0.377 0.217 7.199 7.792 64 0.377 0.216 7.200 7.793 65 1.160 0.634 0.353 2.148 66 1.138 0.615 0.339 2.092 67 1.151 0.673 0.344 2.168 68 1.171 0.629 0.351 2.151 69 0.147 0.641 0.000 0.788 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 1.328 -------------------------------------------------- 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): 6589.211 User time (sec): 5262.927 System time (sec): 1326.284 Elapsed time (sec): 6603.124 Maximum memory used (kb): 224176. Average memory used (kb): N/A Minor page faults: 272230 Major page faults: 7 Voluntary context switches: 3826