vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.18 05:49:50 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.664 0.665 0.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.414 0.915 0.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.414 0.665 0.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.79 26 2.79 19 2.79 4 0.164 0.915 0.000- 8 2.77 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 32 2.79 23 2.79 26 2.79 5 0.914 0.415 0.000- 8 2.77 7 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.79 24 2.79 20 2.80 6 0.914 0.165 0.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 29 2.79 32 2.79 24 2.80 7 0.664 0.415 0.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 18 2.79 29 2.79 25 2.79 8 0.164 0.165 0.000- 4 2.77 5 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.79 22 2.80 9 0.914 0.915 0.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79 28 2.80 10 0.914 0.665 0.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.79 28 2.79 20 2.80 11 0.664 0.915 0.000- 15 2.77 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.79 30 2.79 17 2.79 12 0.164 0.665 0.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.80 13 0.664 0.165 0.000- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 30 2.79 29 2.79 31 2.80 14 0.414 0.415 0.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.80 15 0.414 0.165 0.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79 22 2.80 16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.77 27 2.79 22 2.80 20 2.80 17 0.748 0.748 0.079- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.79 1 2.79 11 2.79 18 0.748 0.498 0.079- 36 2.76 41 2.76 44 2.76 17 2.77 19 2.77 24 2.77 29 2.77 25 2.77 20 2.77 5 2.79 1 2.79 7 2.79 19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 25 2.77 21 2.77 17 2.77 26 2.77 18 2.77 23 2.77 3 2.79 1 2.79 2 2.79 20 0.998 0.498 0.079- 36 2.76 34 2.76 22 2.77 27 2.77 24 2.77 28 2.77 17 2.77 18 2.77 35 2.78 16 2.80 5 2.80 10 2.80 21 0.498 0.998 0.079- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77 22 2.77 15 2.79 2 2.79 11 2.79 22 0.248 0.249 0.079- 33 2.76 39 2.76 24 2.77 20 2.77 27 2.77 31 2.77 35 2.77 23 2.77 21 2.77 16 2.80 8 2.80 15 2.80 23 0.248 0.998 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 32 2.77 26 2.77 22 2.77 8 2.79 2 2.79 4 2.79 24 0.998 0.249 0.079- 44 2.75 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.78 32 2.78 35 2.78 8 2.79 5 2.79 6 2.80 25 0.498 0.499 0.079- 43 2.76 41 2.76 42 2.76 26 2.77 19 2.77 31 2.77 18 2.77 27 2.77 29 2.77 14 2.79 3 2.79 7 2.79 26 0.248 0.748 0.079- 47 2.76 45 2.76 43 2.76 25 2.77 19 2.77 32 2.77 28 2.77 23 2.77 27 2.77 12 2.79 3 2.79 4 2.79 27 0.248 0.498 0.079- 43 2.76 34 2.76 20 2.77 22 2.77 33 2.77 28 2.77 31 2.77 25 2.77 26 2.77 16 2.79 14 2.80 12 2.80 28 0.998 0.748 0.079- 40 2.75 47 2.76 27 2.77 20 2.77 34 2.77 26 2.77 17 2.77 32 2.78 30 2.78 12 2.79 10 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.79 7 2.79 30 0.748 0.998 0.079- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.78 9 2.79 13 2.79 11 2.79 31 0.497 0.249 0.079- 42 2.75 37 2.76 22 2.77 27 2.77 33 2.77 21 2.77 25 2.77 30 2.77 29 2.78 15 2.79 14 2.79 13 2.80 32 0.998 0.998 0.079- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 26 2.77 23 2.77 28 2.78 24 2.78 9 2.79 4 2.79 6 2.79 33 0.331 0.331 0.157- 35 2.75 22 2.76 34 2.76 27 2.77 31 2.77 39 2.77 43 2.78 37 2.78 49 2.78 42 2.78 50 2.80 51 2.82 34 0.082 0.581 0.157- 35 2.76 27 2.76 33 2.76 20 2.76 28 2.77 43 2.77 47 2.77 40 2.77 36 2.77 53 2.79 55 2.79 51 2.83 35 0.082 0.332 0.157- 33 2.75 34 2.76 22 2.77 39 2.77 36 2.77 20 2.78 24 2.78 44 2.78 46 2.78 58 2.79 57 2.79 51 2.80 36 0.831 0.581 0.156- 20 2.76 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.80 37 0.582 0.081 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.582 0.831 0.156- 17 2.76 19 2.76 21 2.76 39 2.77 36 2.77 40 2.77 37 2.77 45 2.77 41 2.78 61 2.80 56 2.80 64 2.81 39 0.332 0.081 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 35 2.77 46 2.77 37 2.78 50 2.79 57 2.80 61 2.81 40 0.832 0.831 0.156- 28 2.75 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77 36 2.78 55 2.79 56 2.80 54 2.80 41 0.582 0.581 0.157- 25 2.76 18 2.76 19 2.77 43 2.77 42 2.77 36 2.77 44 2.77 45 2.77 38 2.78 64 2.80 60 2.81 62 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.75 25 2.76 48 2.77 37 2.77 44 2.77 41 2.77 49 2.77 43 2.78 33 2.78 60 2.81 52 2.82 43 0.331 0.581 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 42 2.78 49 2.78 53 2.79 62 2.81 44 0.832 0.331 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.331 0.831 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 38 2.77 41 2.77 63 2.80 61 2.80 62 2.82 46 0.081 0.081 0.156- 32 2.76 24 2.76 23 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.081 0.831 0.156- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 34 2.77 43 2.77 53 2.79 54 2.80 63 2.80 48 0.831 0.081 0.157- 32 2.76 30 2.76 42 2.77 29 2.77 47 2.77 37 2.77 46 2.77 44 2.77 40 2.77 59 2.80 54 2.80 52 2.80 49 0.418 0.413 0.235- 66 2.71 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.78 50 2.79 51 2.80 53 2.80 50 0.417 0.162 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 37 2.79 49 2.79 51 2.79 39 2.79 33 2.80 51 0.165 0.414 0.237- 58 2.79 55 2.79 57 2.79 50 2.79 49 2.80 53 2.80 35 2.80 33 2.82 34 2.83 52 0.666 0.164 0.236- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.165 0.666 0.235- 63 2.75 54 2.76 62 2.77 47 2.79 43 2.79 34 2.79 51 2.80 55 2.80 49 2.80 54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 47 2.80 40 2.80 55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 36 2.79 51 2.79 40 2.79 34 2.79 53 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.80 37 2.81 57 0.165 0.162 0.235- 63 2.75 59 2.77 61 2.77 50 2.78 51 2.79 58 2.79 46 2.79 35 2.79 39 2.80 58 0.914 0.414 0.236- 60 2.75 64 2.76 59 2.76 55 2.79 51 2.79 35 2.79 44 2.79 57 2.79 36 2.80 59 0.915 0.164 0.236- 58 2.76 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.666 0.414 0.236- 58 2.75 49 2.75 64 2.77 59 2.77 62 2.77 52 2.77 44 2.81 41 2.81 42 2.81 61 0.416 0.913 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.416 0.664 0.236- 66 2.74 64 2.76 61 2.76 53 2.77 49 2.77 60 2.77 63 2.77 41 2.81 43 2.81 45 2.82 63 0.165 0.914 0.236- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 47 2.80 46 2.81 64 0.665 0.664 0.236- 55 2.76 62 2.76 61 2.76 58 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.496 0.369 0.327- 69 0.89 66 1.60 67 2.34 66 0.414 0.533 0.316- 69 1.02 65 1.60 67 2.31 49 2.71 62 2.74 67 0.255 0.457 0.323- 70 1.00 68 1.55 66 2.31 65 2.34 68 0.096 0.563 0.322- 70 0.97 67 1.55 69 0.416 0.448 0.330- 65 0.89 66 1.02 70 0.164 0.466 0.315- 68 0.97 67 1.00 71 0.565 0.443 0.395- 72 0.298 0.574 0.411- 73 0.429 0.447 0.405- 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) 0.664300820 0.665190670 0.000238190 0.414385200 0.915081730 0.000217550 0.414385280 0.665166880 0.000251950 0.164350420 0.915185420 0.000166330 0.914353400 0.415073210 0.000258760 0.914320730 0.165111690 0.000173600 0.664386550 0.415103170 0.000179530 0.164308110 0.165137330 0.000248520 0.914292830 0.915250170 0.000213500 0.914288590 0.665221210 0.000248530 0.664349790 0.915143600 0.000191860 0.164342810 0.665194380 0.000263050 0.664477250 0.165061010 0.000189870 0.414433100 0.415112430 0.000264190 0.414430880 0.165080870 0.000255750 0.164359690 0.415125890 0.000211600 0.747763110 0.748273880 0.078983370 0.747798170 0.498440840 0.078948540 0.497746910 0.748379720 0.079072430 0.998107810 0.498248600 0.079191040 0.497632190 0.998382740 0.078971080 0.247525910 0.248751050 0.079160210 0.247809750 0.998468790 0.078924700 0.998087710 0.248740290 0.079159270 0.497640080 0.498524250 0.078974080 0.247766130 0.748407700 0.078990160 0.247543110 0.498296420 0.079155600 0.997951430 0.747994190 0.079016300 0.747887580 0.248318460 0.078958260 0.747742390 0.998479350 0.078974330 0.497279840 0.248603250 0.079032630 0.997755830 0.998437890 0.078943630 0.330624200 0.331448100 0.156830520 0.081649690 0.580995580 0.156840990 0.082331060 0.331878550 0.157374150 0.831318230 0.581117650 0.156443870 0.581655540 0.081385170 0.156332130 0.581579560 0.831187890 0.156410540 0.331533150 0.080908550 0.156412580 0.831560960 0.831356680 0.156258240 0.581539650 0.580865240 0.156509910 0.581919640 0.330785380 0.156177900 0.331449520 0.581423210 0.156486550 0.831699370 0.330968700 0.156326120 0.331285970 0.831194750 0.156435190 0.081149040 0.081368640 0.156277670 0.081053910 0.831447970 0.156284170 0.831435810 0.081279660 0.156552080 0.417534080 0.413229300 0.234565170 0.416690030 0.161852430 0.235363320 0.164873890 0.413925310 0.237094380 0.665674080 0.163510830 0.235984990 0.165181760 0.666165050 0.235140520 0.914860760 0.914230680 0.235590200 0.913096710 0.665320620 0.235191010 0.665287180 0.913682280 0.235557370 0.165465480 0.161986570 0.235437890 0.913617770 0.413854880 0.235503200 0.915178370 0.163687140 0.235645880 0.665707770 0.413699910 0.235827330 0.415544070 0.913164320 0.235594340 0.415746050 0.663865280 0.236166810 0.165368480 0.913765680 0.235529210 0.664871430 0.663849530 0.235676650 0.496169620 0.369447630 0.326889210 0.414490920 0.532680610 0.316110610 0.255251480 0.457367320 0.323466190 0.096397600 0.562661100 0.321548910 0.415746660 0.447790480 0.330128870 0.164063410 0.465737150 0.314904580 0.565322020 0.443309500 0.395420290 0.297690050 0.573529100 0.410730570 0.428745800 0.447407910 0.404732840 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) 0.66430082 0.66519067 0.00023819 0.41438520 0.91508173 0.00021755 0.41438528 0.66516688 0.00025195 0.16435042 0.91518542 0.00016633 0.91435340 0.41507321 0.00025876 0.91432073 0.16511169 0.00017360 0.66438655 0.41510317 0.00017953 0.16430811 0.16513733 0.00024852 0.91429283 0.91525017 0.00021350 0.91428859 0.66522121 0.00024853 0.66434979 0.91514360 0.00019186 0.16434281 0.66519438 0.00026305 0.66447725 0.16506101 0.00018987 0.41443310 0.41511243 0.00026419 0.41443088 0.16508087 0.00025575 0.16435969 0.41512589 0.00021160 0.74776311 0.74827388 0.07898337 0.74779817 0.49844084 0.07894854 0.49774691 0.74837972 0.07907243 0.99810781 0.49824860 0.07919104 0.49763219 0.99838274 0.07897108 0.24752591 0.24875105 0.07916021 0.24780975 0.99846879 0.07892470 0.99808771 0.24874029 0.07915927 0.49764008 0.49852425 0.07897408 0.24776613 0.74840770 0.07899016 0.24754311 0.49829642 0.07915560 0.99795143 0.74799419 0.07901630 0.74788758 0.24831846 0.07895826 0.74774239 0.99847935 0.07897433 0.49727984 0.24860325 0.07903263 0.99775583 0.99843789 0.07894363 0.33062420 0.33144810 0.15683052 0.08164969 0.58099558 0.15684099 0.08233106 0.33187855 0.15737415 0.83131823 0.58111765 0.15644387 0.58165554 0.08138517 0.15633213 0.58157956 0.83118789 0.15641054 0.33153315 0.08090855 0.15641258 0.83156096 0.83135668 0.15625824 0.58153965 0.58086524 0.15650991 0.58191964 0.33078538 0.15617790 0.33144952 0.58142321 0.15648655 0.83169937 0.33096870 0.15632612 0.33128597 0.83119475 0.15643519 0.08114904 0.08136864 0.15627767 0.08105391 0.83144797 0.15628417 0.83143581 0.08127966 0.15655208 0.41753408 0.41322930 0.23456517 0.41669003 0.16185243 0.23536332 0.16487389 0.41392531 0.23709438 0.66567408 0.16351083 0.23598499 0.16518176 0.66616505 0.23514052 0.91486076 0.91423068 0.23559020 0.91309671 0.66532062 0.23519101 0.66528718 0.91368228 0.23555737 0.16546548 0.16198657 0.23543789 0.91361777 0.41385488 0.23550320 0.91517837 0.16368714 0.23564588 0.66570777 0.41369991 0.23582733 0.41554407 0.91316432 0.23559434 0.41574605 0.66386528 0.23616681 0.16536848 0.91376568 0.23552921 0.66487143 0.66384953 0.23567665 0.49616962 0.36944763 0.32688921 0.41449092 0.53268061 0.31611061 0.25525148 0.45736732 0.32346619 0.09639760 0.56266110 0.32154891 0.41574666 0.44779048 0.33012887 0.16406341 0.46573715 0.31490458 0.56532202 0.44330950 0.39542029 0.29769005 0.57352910 0.41073057 0.42874580 0.44740791 0.40473284 position of ions in cartesian coordinates (Angst): 11.05248754 6.38685270 0.00691999 9.66695667 8.78619091 0.00632035 8.28156715 6.38662428 0.00731975 6.89542095 8.78718649 0.00483229 12.43828184 3.98534070 0.00751760 11.05227052 1.58532597 0.00504350 9.66709055 3.98562836 0.00521578 2.73709801 1.58557215 0.00722011 15.21031613 8.78780819 0.00620269 13.82424616 6.38714593 0.00722040 12.43863196 8.78678495 0.00557400 5.50952383 6.38688832 0.00764224 8.28199999 1.58483936 0.00551618 6.89593306 3.98571727 0.00767536 5.50987107 1.58503005 0.00743015 4.12346888 3.98584651 0.00614749 12.43839317 7.18457920 2.29465731 11.05384499 4.78579807 2.29364541 9.66707537 7.18559542 2.29724471 13.82793717 4.78395227 2.30069062 11.05168265 9.58600862 2.29430025 4.12323386 2.38839236 2.29979493 8.28240334 9.58683483 2.29295280 12.44457756 2.38828905 2.29976763 8.28082973 4.78659893 2.29438741 6.89571866 7.18586407 2.29485457 5.50676676 4.78441141 2.29966100 15.21065552 7.18189374 2.29561400 9.66829543 2.38423883 2.29392780 13.82516489 9.58693622 2.29439467 6.89141129 2.38697325 2.29608843 16.59680897 9.58653814 2.29350276 5.50296319 3.18241113 4.55630468 4.12596169 5.57845044 4.55660886 2.75254825 3.18654411 4.57209844 12.43813825 5.57962250 4.54507157 6.89991119 0.78142270 4.54182525 11.05556247 7.98068111 4.54410325 4.12418724 0.77684642 4.54416252 13.82801685 7.98230176 4.53967857 9.66746898 5.57719898 4.54699019 8.28537676 3.17604800 4.53734450 6.89783788 5.58255635 4.54631152 11.05567579 3.17780815 4.54165065 8.28062059 7.98074698 4.54481939 1.35075423 0.78126399 4.54024306 5.50772657 7.98317828 4.54043190 9.66861509 0.78040965 4.54821533 6.91987428 3.96763633 6.81468366 5.51702135 1.55403206 6.83787184 4.12251441 3.97431910 6.88816331 8.28667578 1.56995525 6.85593286 5.52420604 6.39620824 6.83139897 15.21096122 8.77801952 6.84446325 13.81158298 6.38810042 6.83286582 12.44092396 8.77275403 6.84350946 2.73246357 1.55532001 6.84003828 12.42337224 3.97364286 6.84193569 11.05388217 1.57164810 6.84608089 9.67395988 3.97215491 6.85135245 9.66917588 8.76778082 6.84458353 8.28943852 6.37412692 6.86121516 6.89883783 8.77355480 6.84269135 11.05137930 6.37397569 6.84697484 7.54899714 3.54726502 9.49691959 7.54830740 5.11455248 9.18377528 5.36534027 4.39142915 9.39747261 4.18783402 5.40241126 9.34177100 7.09164550 4.29947677 9.59103953 4.40074503 4.47179238 9.14873720 8.72513241 4.25645248 11.48791268 6.47978943 5.50676076 11.93271322 7.23364490 4.29580351 11.75846470 -------------------------------------------------------------------------------------------------------- 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 4705 (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) : 0.4225030E+04 (-0.2538720E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14411.552358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010513 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64171205 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -402062.21353785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03679863 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00028094 eigenvalues EBANDS = 2463.90997436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.03012832 eV energy without entropy = 4225.02984738 energy(sigma->0) = 4225.03003468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11048 total energy-change (2. order) :-0.4329378E+04 (-0.3935029E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14411.552358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010513 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64171205 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -402062.21353785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03679863 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00026698 eigenvalues EBANDS = -1865.46734887 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.34774283 eV energy without entropy = -104.34747585 energy(sigma->0) = -104.34765384 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3216992E+03 (-0.3010383E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14411.552358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010513 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64171205 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -402062.21353785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03679863 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01475796 eigenvalues EBANDS = -2187.18154823 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.04691725 eV energy without entropy = -426.06167521 energy(sigma->0) = -426.05183657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.8592342E+01 (-0.8481418E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14411.552358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010513 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64171205 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -402062.21353785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03679863 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01516136 eigenvalues EBANDS = -2195.77429364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.63925926 eV energy without entropy = -434.65442062 energy(sigma->0) = -434.64431304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.2831232E+00 (-0.2824204E+00) number of electron 674.0000007 magnetization 69.8796204 augmentation part 188.3737362 magnetization 53.6157100 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14411.552358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99568E+01 rms(broyden)= 0.99564E+01 rms(prec ) = 0.10032E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64171205 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -402062.21353785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.03679863 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01522477 eigenvalues EBANDS = -2196.05748028 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.92238249 eV energy without entropy = -434.93760726 energy(sigma->0) = -434.92745741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9714 total energy-change (2. order) : 0.4657098E+02 (-0.1075543E+02) number of electron 674.0000008 magnetization 67.2564014 augmentation part 199.6927693 magnetization 50.5237784 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.812208 electrons x Angstroem Tr[quadrupol] -14398.999454 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019299 eV added-field ion interaction 38.660512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73245E+01 rms(broyden)= 0.73237E+01 rms(prec ) = 0.78659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8719 0.8719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.29343824 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401210.07289513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.95259182 PAW double counting = 52072.47392479 -50364.54609709 entropy T*S EENTRO = 0.01443774 eigenvalues EBANDS = -2955.26978294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.35140607 eV energy without entropy = -388.36584382 energy(sigma->0) = -388.35621865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11347 total energy-change (2. order) :-0.4097744E+03 (-0.4290479E+02) number of electron 674.0000007 magnetization 65.7811499 augmentation part 181.2717832 magnetization 46.4875813 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.702827 electrons x Angstroem Tr[quadrupol] -14401.758304 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.314375 eV added-field ion interaction -479.039489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14921E+02 rms(broyden)= 0.14921E+02 rms(prec ) = 0.20069E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5875 1.0292 0.1458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 873.29836157 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -402125.23377998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.61256459 PAW double counting = 55808.78249741 -54132.01065397 entropy T*S EENTRO = -0.00572500 eigenvalues EBANDS = -1890.37203418 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -798.12579307 eV energy without entropy = -798.12006807 energy(sigma->0) = -798.12388474 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10010 total energy-change (2. order) : 0.3042012E+03 (-0.1132413E+02) number of electron 674.0000008 magnetization 62.8102487 augmentation part 195.7942833 magnetization 50.6859131 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.191108 electrons x Angstroem Tr[quadrupol] -14416.760812 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.140453 eV added-field ion interaction 117.370035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89417E+01 rms(broyden)= 0.89414E+01 rms(prec ) = 0.10123E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6254 1.3857 0.3401 0.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1470.88180769 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401841.42367605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.28842940 PAW double counting = 57683.70485345 -56030.63266915 entropy T*S EENTRO = -0.00734545 eigenvalues EBANDS = -2443.53892439 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.92454801 eV energy without entropy = -493.91720256 energy(sigma->0) = -493.92209953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10181 total energy-change (2. order) : 0.8491194E+02 (-0.6973765E+01) number of electron 674.0000008 magnetization 60.2920107 augmentation part 200.4754494 magnetization 48.1897814 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.239015 electrons x Angstroem Tr[quadrupol] -14391.425730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001671 eV added-field ion interaction -10.663816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54948E+01 rms(broyden)= 0.54945E+01 rms(prec ) = 0.72638E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7093 1.7341 0.6108 0.3735 0.1187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.98673770 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401171.33883453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.19846155 PAW double counting = 60597.14890161 -58975.94321483 entropy T*S EENTRO = -0.02473313 eigenvalues EBANDS = -2873.84290383 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.01260897 eV energy without entropy = -408.98787584 energy(sigma->0) = -409.00436459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) : 0.2614296E+02 (-0.3759433E+01) number of electron 674.0000008 magnetization 58.5033721 augmentation part 200.3621805 magnetization 43.4712115 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.725996 electrons x Angstroem Tr[quadrupol] -14414.710242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.087153 eV added-field ion interaction -51.257832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36662E+01 rms(broyden)= 0.36661E+01 rms(prec ) = 0.49508E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7015 1.9243 0.5364 0.5364 0.3891 0.1212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.30723987 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401699.58587284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.48030849 PAW double counting = 61265.24406942 -59639.43244233 entropy T*S EENTRO = 0.01166965 eigenvalues EBANDS = -2285.69759325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86964451 eV energy without entropy = -382.88131415 energy(sigma->0) = -382.87353439 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) :-0.1948626E+01 (-0.1963863E+01) number of electron 674.0000008 magnetization 56.8579235 augmentation part 200.5147612 magnetization 40.5648385 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.107276 electrons x Angstroem Tr[quadrupol] -14423.436205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000337 eV added-field ion interaction -2.865762 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41091E+01 rms(broyden)= 0.41084E+01 rms(prec ) = 0.52869E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6766 2.1791 0.6561 0.4369 0.4369 0.1223 0.2287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.78612674 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401862.27366596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82425281 PAW double counting = 61817.90614085 -60195.05131034 entropy T*S EENTRO = -0.01342593 eigenvalues EBANDS = -2171.79936552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.81827087 eV energy without entropy = -384.80484494 energy(sigma->0) = -384.81379556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9958 total energy-change (2. order) : 0.9254314E+01 (-0.6059238E+00) number of electron 674.0000008 magnetization 55.9046432 augmentation part 200.6424187 magnetization 40.6695353 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.343860 electrons x Angstroem Tr[quadrupol] -14416.505752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003459 eV added-field ion interaction 12.263697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26535E+01 rms(broyden)= 0.26534E+01 rms(prec ) = 0.32843E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6527 2.0426 0.6602 0.6602 0.4127 0.4127 0.1219 0.2588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.91246342 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401725.23359878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.98889246 PAW double counting = 62489.77897482 -60874.54249278 entropy T*S EENTRO = -0.00829686 eigenvalues EBANDS = -2305.26287567 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.56395690 eV energy without entropy = -375.55566004 energy(sigma->0) = -375.56119128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10163 total energy-change (2. order) : 0.2516102E+01 (-0.2986230E+00) number of electron 674.0000008 magnetization 55.0590947 augmentation part 201.0784603 magnetization 38.6552586 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.551604 electrons x Angstroem Tr[quadrupol] -14410.514302 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008901 eV added-field ion interaction 18.027071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19640E+01 rms(broyden)= 0.19640E+01 rms(prec ) = 0.24882E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6141 2.0668 0.6375 0.6375 0.1220 0.4127 0.4127 0.3782 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.67039460 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401586.20555336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.34052530 PAW double counting = 62097.41199126 -60478.48568393 entropy T*S EENTRO = -0.00296188 eigenvalues EBANDS = -2451.57954310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.04785462 eV energy without entropy = -373.04489273 energy(sigma->0) = -373.04686732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10275 total energy-change (2. order) :-0.1512098E+01 (-0.1388048E+00) number of electron 674.0000008 magnetization 53.2761110 augmentation part 201.1042966 magnetization 37.8237114 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.601489 electrons x Angstroem Tr[quadrupol] -14406.164920 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010584 eV added-field ion interaction 19.657348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12589E+01 rms(broyden)= 0.12588E+01 rms(prec ) = 0.13379E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6467 2.1327 0.8418 0.8418 0.5806 0.4005 0.4005 0.1220 0.2754 0.2253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.29898936 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401503.22079835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.20150052 PAW double counting = 62153.44537720 -60535.02730601 entropy T*S EENTRO = -0.01169435 eigenvalues EBANDS = -2534.04899774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.55995288 eV energy without entropy = -374.54825853 energy(sigma->0) = -374.55605477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10480 total energy-change (2. order) :-0.6044615E+01 (-0.1283027E+00) number of electron 674.0000008 magnetization 51.0037448 augmentation part 201.1385114 magnetization 35.7077478 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.644711 electrons x Angstroem Tr[quadrupol] -14401.747590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012160 eV added-field ion interaction 21.069912 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16795E+01 rms(broyden)= 0.16794E+01 rms(prec ) = 0.20772E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6422 2.0446 0.8066 0.8066 0.7108 0.7108 0.3792 0.3792 0.1220 0.2458 0.2159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.70997768 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401436.44555071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.32328022 PAW double counting = 62336.17560960 -60719.17190940 entropy T*S EENTRO = -0.01126401 eigenvalues EBANDS = -2602.98768728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.60456741 eV energy without entropy = -380.59330340 energy(sigma->0) = -380.60081274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10627 total energy-change (2. order) :-0.2333071E+01 (-0.1373756E+00) number of electron 674.0000008 magnetization 49.1763562 augmentation part 200.5198784 magnetization 33.7822935 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.527918 electrons x Angstroem Tr[quadrupol] -14404.907434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008153 eV added-field ion interaction 17.252967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13304E+01 rms(broyden)= 0.13303E+01 rms(prec ) = 0.16235E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6561 1.7564 1.3281 0.9079 0.7645 0.7645 0.3728 0.3728 0.1220 0.3684 0.2612 0.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.89703877 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401536.75583998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.18600344 PAW double counting = 62310.68394739 -60691.22621649 entropy T*S EENTRO = -0.01697102 eigenvalues EBANDS = -2502.50857655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93763796 eV energy without entropy = -382.92066694 energy(sigma->0) = -382.93198095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10652 total energy-change (2. order) :-0.2984877E+01 (-0.1159866E+00) number of electron 674.0000008 magnetization 46.0798570 augmentation part 200.1795415 magnetization 30.7276086 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.386338 electrons x Angstroem Tr[quadrupol] -14407.702381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004367 eV added-field ion interaction 12.625986 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91971E+00 rms(broyden)= 0.91968E+00 rms(prec ) = 0.10371E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6939 1.9055 1.9055 0.9565 0.6867 0.6867 0.6438 0.3681 0.3681 0.1220 0.2600 0.2333 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.27384441 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401608.51251836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.86379069 PAW double counting = 62208.99103483 -60587.58941323 entropy T*S EENTRO = -0.00324203 eigenvalues EBANDS = -2428.74898824 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.92251543 eV energy without entropy = -385.91927340 energy(sigma->0) = -385.92143475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10976 total energy-change (2. order) :-0.5088617E+01 (-0.1293680E+00) number of electron 674.0000008 magnetization 43.7375379 augmentation part 200.1834342 magnetization 29.1213199 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.390339 electrons x Angstroem Tr[quadrupol] -14407.995381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004457 eV added-field ion interaction 12.756723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67102E+00 rms(broyden)= 0.67100E+00 rms(prec ) = 0.75359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7094 2.0647 2.0647 0.9936 0.6730 0.6730 0.7242 0.4513 0.3812 0.3812 0.1220 0.2579 0.2447 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.40449073 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401615.08165728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.22059245 PAW double counting = 62170.36628317 -60549.11755686 entropy T*S EENTRO = -0.00632809 eigenvalues EBANDS = -2423.59993292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.01113231 eV energy without entropy = -391.00480422 energy(sigma->0) = -391.00902295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10817 total energy-change (2. order) :-0.3481838E+01 (-0.8285487E-01) number of electron 674.0000008 magnetization 40.8749435 augmentation part 200.3292409 magnetization 27.1977193 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.550440 electrons x Angstroem Tr[quadrupol] -14406.910207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008864 eV added-field ion interaction 27.842868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66652E+00 rms(broyden)= 0.66651E+00 rms(prec ) = 0.75586E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7250 2.1951 2.1951 0.9421 0.9421 0.7299 0.7299 0.5049 0.3785 0.3785 0.1220 0.3463 0.2593 0.2343 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.48622940 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401576.07788482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.70321640 PAW double counting = 62110.25057659 -60489.34182535 entropy T*S EENTRO = -0.01351803 eigenvalues EBANDS = -2478.30274148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.49297081 eV energy without entropy = -394.47945278 energy(sigma->0) = -394.48846480 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11444 total energy-change (2. order) :-0.3336234E+01 (-0.1066469E+00) number of electron 674.0000008 magnetization 39.2735986 augmentation part 200.4748160 magnetization 26.8306243 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.699346 electrons x Angstroem Tr[quadrupol] -14405.482320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014308 eV added-field ion interaction 41.634726 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76544E+00 rms(broyden)= 0.76543E+00 rms(prec ) = 0.88990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7183 2.2420 2.2420 0.9742 0.9742 0.7569 0.7569 0.5001 0.5001 0.3688 0.3688 0.1220 0.2871 0.2451 0.2451 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.27264334 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401529.79351949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.58967888 PAW double counting = 62008.63035536 -60387.62455267 entropy T*S EENTRO = -0.01604933 eigenvalues EBANDS = -2539.69073704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.82920446 eV energy without entropy = -397.81315513 energy(sigma->0) = -397.82385469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10734 total energy-change (2. order) :-0.1348810E+01 (-0.3577405E-01) number of electron 674.0000008 magnetization 36.3363131 augmentation part 200.4787777 magnetization 24.5189226 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.742938 electrons x Angstroem Tr[quadrupol] -14404.947313 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016148 eV added-field ion interaction 42.013232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80761E+00 rms(broyden)= 0.80760E+00 rms(prec ) = 0.95902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7524 2.3772 2.3772 1.2186 1.2186 0.6823 0.6823 0.6788 0.6788 0.3734 0.3734 0.1220 0.3472 0.2507 0.2507 0.1918 0.2155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.64931003 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401516.17771002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.85483954 PAW double counting = 61970.46251757 -60349.35615698 entropy T*S EENTRO = -0.01715700 eigenvalues EBANDS = -2554.39663433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.17801472 eV energy without entropy = -399.16085772 energy(sigma->0) = -399.17229572 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11631 total energy-change (2. order) :-0.2549243E+01 (-0.7766334E-01) number of electron 674.0000008 magnetization 31.3000671 augmentation part 200.4340449 magnetization 20.5231670 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.761736 electrons x Angstroem Tr[quadrupol] -14404.693120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016975 eV added-field ion interaction 40.803562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84809E+00 rms(broyden)= 0.84808E+00 rms(prec ) = 0.10326E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8383 3.7366 2.2489 1.4075 1.4075 0.6912 0.6912 0.7231 0.7231 0.5490 0.3746 0.3746 0.1220 0.3126 0.2571 0.2375 0.1915 0.2036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.43881216 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401508.18048343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.17391870 PAW double counting = 61917.36950604 -60296.08073820 entropy T*S EENTRO = -0.01459812 eigenvalues EBANDS = -2562.23665175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.72725812 eV energy without entropy = -401.71266000 energy(sigma->0) = -401.72239208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12776 total energy-change (2. order) :-0.3616019E+01 (-0.1652848E+00) number of electron 674.0000008 magnetization 26.2557027 augmentation part 200.2767066 magnetization 17.6361669 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.691421 electrons x Angstroem Tr[quadrupol] -14405.416710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013986 eV added-field ion interaction 30.848213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82038E+00 rms(broyden)= 0.82037E+00 rms(prec ) = 0.98115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8951 4.9349 2.3087 1.5032 1.5032 0.7055 0.7055 0.7537 0.7537 0.5921 0.3736 0.3736 0.1220 0.3369 0.2613 0.2613 0.2382 0.1920 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.48645287 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401519.03114355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.57602381 PAW double counting = 61828.84944750 -60207.24190194 entropy T*S EENTRO = -0.02671750 eigenvalues EBANDS = -2542.75841510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.34327742 eV energy without entropy = -405.31655992 energy(sigma->0) = -405.33437158 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12563 total energy-change (2. order) :-0.2922473E+01 (-0.1239316E+00) number of electron 674.0000008 magnetization 24.9685394 augmentation part 200.1633255 magnetization 18.5311085 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.566125 electrons x Angstroem Tr[quadrupol] -14407.421918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009376 eV added-field ion interaction 25.258021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63836E+00 rms(broyden)= 0.63834E+00 rms(prec ) = 0.71073E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8626 5.0762 2.3280 1.5185 1.5185 0.7068 0.7068 0.7535 0.7535 0.5790 0.3734 0.3734 0.3307 0.1220 0.2518 0.2436 0.2436 0.1907 0.1785 0.1416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.90086992 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401542.69455250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.14552585 PAW double counting = 61717.88178814 -60095.79860766 entropy T*S EENTRO = -0.02796537 eigenvalues EBANDS = -2514.47578481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.26574995 eV energy without entropy = -408.23778458 energy(sigma->0) = -408.25642816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10568 total energy-change (2. order) :-0.1118321E+01 (-0.9423087E-02) number of electron 674.0000008 magnetization 25.0552293 augmentation part 200.1372396 magnetization 19.2123843 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.584455 electrons x Angstroem Tr[quadrupol] -14408.941036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009993 eV added-field ion interaction 48.745197 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57384E+00 rms(broyden)= 0.57383E+00 rms(prec ) = 0.61515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8300 5.0610 2.3248 1.5145 1.5145 0.7069 0.7069 0.7528 0.7528 0.5814 0.3733 0.3733 0.3326 0.1220 0.2535 0.2353 0.2353 0.1912 0.2135 0.2135 0.1408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.38742951 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401548.08168605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.10492054 PAW double counting = 61689.83054674 -60067.62674878 entropy T*S EENTRO = -0.02899579 eigenvalues EBANDS = -2532.77251379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.38407114 eV energy without entropy = -409.35507535 energy(sigma->0) = -409.37440587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10978 total energy-change (2. order) :-0.2491755E+00 (-0.1499483E-02) number of electron 674.0000008 magnetization 24.9928599 augmentation part 200.1388908 magnetization 19.1037767 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.613896 electrons x Angstroem Tr[quadrupol] -14409.570546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011025 eV added-field ion interaction 62.190424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55802E+00 rms(broyden)= 0.55801E+00 rms(prec ) = 0.59117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8142 5.0092 2.3090 1.5013 1.5013 0.7067 0.7067 0.7597 0.7597 0.4717 0.5762 0.3733 0.3733 0.1220 0.3293 0.2558 0.2558 0.2533 0.2354 0.2237 0.1908 0.1837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.83162419 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401547.68020739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.84036494 PAW double counting = 61690.97726873 -60068.78041153 entropy T*S EENTRO = -0.02977141 eigenvalues EBANDS = -2546.59509069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.63324667 eV energy without entropy = -409.60347526 energy(sigma->0) = -409.62332287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11375 total energy-change (2. order) :-0.1411971E+00 (-0.3810838E-03) number of electron 674.0000008 magnetization 26.6738161 augmentation part 200.1361167 magnetization 20.8154640 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.626183 electrons x Angstroem Tr[quadrupol] -14409.814408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011471 eV added-field ion interaction 69.040077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54893E+00 rms(broyden)= 0.54893E+00 rms(prec ) = 0.57669E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8510 5.1632 2.2160 1.3943 1.5049 1.5049 0.7144 0.7144 0.7217 0.7217 0.5731 0.4901 0.4901 0.3749 0.3749 0.1220 0.3229 0.2634 0.2519 0.2392 0.1921 0.1921 0.1809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1422.68083108 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401548.46842514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.70020852 PAW double counting = 61690.07708737 -60067.87479724 entropy T*S EENTRO = -0.03003173 eigenvalues EBANDS = -2552.66229314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.77444379 eV energy without entropy = -409.74441206 energy(sigma->0) = -409.76443321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13763 total energy-change (2. order) : 0.3887200E+00 (-0.5800612E-02) number of electron 674.0000008 magnetization 30.0463505 augmentation part 200.1563114 magnetization 23.1913913 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.685163 electrons x Angstroem Tr[quadrupol] -14408.054115 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013734 eV added-field ion interaction 53.055948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57082E+00 rms(broyden)= 0.57082E+00 rms(prec ) = 0.59741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9140 5.1181 3.2840 2.1296 1.4816 1.4816 0.7231 0.7231 0.6744 0.6744 0.6779 0.6779 0.5593 0.3742 0.3742 0.1220 0.3441 0.2903 0.2634 0.2408 0.2408 0.1922 0.1944 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.69443948 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401533.64963327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.08483748 PAW double counting = 61735.55817565 -60113.53682354 entropy T*S EENTRO = -0.03061225 eigenvalues EBANDS = -2551.30908381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.38572377 eV energy without entropy = -409.35511153 energy(sigma->0) = -409.37551969 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15433 total energy-change (2. order) : 0.6851937E+00 (-0.1306474E-01) number of electron 674.0000008 magnetization 31.6582533 augmentation part 200.1730315 magnetization 22.9689964 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.840348 electrons x Angstroem Tr[quadrupol] -14406.053112 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.020660 eV added-field ion interaction 50.029119 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52741E+00 rms(broyden)= 0.52740E+00 rms(prec ) = 0.53705E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9182 4.9776 4.2159 2.1167 1.4624 1.4624 0.7232 0.7232 0.6850 0.6850 0.6933 0.6933 0.5237 0.3742 0.3742 0.1220 0.3237 0.2830 0.2830 0.2587 0.2587 0.2385 0.1929 0.1929 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1403.66068502 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401512.73875464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.87417526 PAW double counting = 61790.84768056 -60168.93559495 entropy T*S EENTRO = -0.01672401 eigenvalues EBANDS = -2569.19497384 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.70053011 eV energy without entropy = -408.68380610 energy(sigma->0) = -408.69495544 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12322 total energy-change (2. order) :-0.7195900E-01 (-0.2035170E-02) number of electron 674.0000008 magnetization 30.5107674 augmentation part 200.1826834 magnetization 21.1870667 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.868842 electrons x Angstroem Tr[quadrupol] -14405.035005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022084 eV added-field ion interaction 43.948563 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55829E+00 rms(broyden)= 0.55829E+00 rms(prec ) = 0.57028E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8739 5.0904 3.5144 2.0913 1.4618 1.4618 0.7197 0.7197 0.7164 0.7164 0.6944 0.6944 0.3304 0.5276 0.3742 0.3742 0.1220 0.3358 0.2978 0.2978 0.2546 0.2546 0.2382 0.1930 0.1930 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.57870361 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401500.28936319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.87281042 PAW double counting = 61809.75686909 -60187.87817701 entropy T*S EENTRO = -0.01039436 eigenvalues EBANDS = -2575.60591414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.77248910 eV energy without entropy = -408.76209474 energy(sigma->0) = -408.76902432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10630 total energy-change (2. order) :-0.1555754E+00 (-0.7495986E-03) number of electron 674.0000008 magnetization 24.1390882 augmentation part 200.1685287 magnetization 15.2439775 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.826361 electrons x Angstroem Tr[quadrupol] -14405.543154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019978 eV added-field ion interaction 39.334170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54292E+00 rms(broyden)= 0.54292E+00 rms(prec ) = 0.55435E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9189 5.8325 2.3905 2.3905 1.9823 1.4094 1.4094 0.8273 0.8273 0.7123 0.7123 0.7267 0.7267 0.3743 0.3743 0.4251 0.4251 0.3967 0.1220 0.3167 0.2634 0.2526 0.2387 0.1917 0.1958 0.1940 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.96641763 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401510.44119543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.66988772 PAW double counting = 61802.35039988 -60180.45893430 entropy T*S EENTRO = -0.01488248 eigenvalues EBANDS = -2560.80273406 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.92806454 eV energy without entropy = -408.91318206 energy(sigma->0) = -408.92310371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15930 total energy-change (2. order) :-0.1127686E+01 (-0.2079959E-01) number of electron 674.0000008 magnetization 22.5542363 augmentation part 200.0619407 magnetization 16.8949895 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.576680 electrons x Angstroem Tr[quadrupol] -14408.717734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009729 eV added-field ion interaction 25.728974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61140E+00 rms(broyden)= 0.61138E+00 rms(prec ) = 0.62548E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8778 5.7881 2.2976 2.2976 1.9796 1.4115 1.4115 0.8225 0.8225 0.7125 0.7125 0.7276 0.7276 0.3743 0.3743 0.4300 0.4300 0.3858 0.1220 0.3162 0.2628 0.2524 0.2387 0.1916 0.1953 0.1942 0.1742 0.0483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.37147047 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401564.14662606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.44881720 PAW double counting = 61771.93391713 -60150.06344244 entropy T*S EENTRO = -0.03017527 eigenvalues EBANDS = -2493.37268772 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.05575021 eV energy without entropy = -410.02557493 energy(sigma->0) = -410.04569178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11624 total energy-change (2. order) : 0.4928604E-01 (-0.1226423E-02) number of electron 674.0000008 magnetization 26.9391746 augmentation part 200.0462315 magnetization 22.1152524 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.581912 electrons x Angstroem Tr[quadrupol] -14410.323944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009906 eV added-field ion interaction 46.796897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61611E+00 rms(broyden)= 0.61611E+00 rms(prec ) = 0.62603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9210 5.7932 3.6905 1.9959 1.2865 1.2865 1.3978 1.3978 0.8748 0.8748 0.7118 0.7118 0.7237 0.7237 0.4713 0.4713 0.3744 0.3744 0.4229 0.1220 0.3177 0.2834 0.2555 0.2388 0.2413 0.1937 0.1924 0.1746 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.43921646 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401573.72526476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.47978263 PAW double counting = 61756.91053383 -60135.01657885 entropy T*S EENTRO = -0.02311854 eigenvalues EBANDS = -2504.87401142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.00646417 eV energy without entropy = -409.98334563 energy(sigma->0) = -409.99875799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14643 total energy-change (2. order) : 0.3969433E+00 (-0.7650957E-02) number of electron 674.0000008 magnetization 32.1663797 augmentation part 200.0793636 magnetization 24.6962739 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.641789 electrons x Angstroem Tr[quadrupol] -14408.595869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012050 eV added-field ion interaction 40.122958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53221E+00 rms(broyden)= 0.53220E+00 rms(prec ) = 0.54419E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0985 8.2161 6.4727 2.1091 1.3759 1.3759 1.2387 1.2387 1.1237 1.1237 0.7087 0.7087 0.6828 0.6828 0.5243 0.5243 0.4892 0.3746 0.3746 0.1220 0.3354 0.2830 0.2830 0.2537 0.2383 0.2476 0.1934 0.1927 0.1744 0.1875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.76313362 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401558.25850985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.10303707 PAW double counting = 61789.20104867 -60167.36069591 entropy T*S EENTRO = -0.02908713 eigenvalues EBANDS = -2513.83142381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.60952084 eV energy without entropy = -409.58043371 energy(sigma->0) = -409.59982513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17057 total energy-change (2. order) :-0.1204277E+01 (-0.4688310E-01) number of electron 674.0000008 magnetization 39.5783912 augmentation part 200.0691900 magnetization 29.7425010 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.692473 electrons x Angstroem Tr[quadrupol] -14409.593746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014028 eV added-field ion interaction 61.886280 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68746E+00 rms(broyden)= 0.68744E+00 rms(prec ) = 0.77502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 14.2235 6.6821 2.1931 1.5320 1.5320 1.2504 1.2504 1.0625 1.0625 0.7083 0.7083 0.6638 0.6638 0.5627 0.5107 0.5107 0.3745 0.3745 0.3627 0.1220 0.3032 0.3032 0.2548 0.2490 0.2380 0.2028 0.1941 0.1923 0.1745 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1415.52447680 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401559.41473676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.85792705 PAW double counting = 61780.76738933 -60158.66370661 entropy T*S EENTRO = -0.00631879 eigenvalues EBANDS = -2535.68180511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.81379760 eV energy without entropy = -410.80747881 energy(sigma->0) = -410.81169134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17234 total energy-change (2. order) :-0.6725328E-01 (-0.4493920E-01) number of electron 674.0000008 magnetization 34.0274256 augmentation part 199.9679716 magnetization 23.2127065 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.780704 electrons x Angstroem Tr[quadrupol] -14409.562047 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017831 eV added-field ion interaction 79.088849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11765E+01 rms(broyden)= 0.11765E+01 rms(prec ) = 0.13240E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2139 12.9796 6.8684 2.1873 1.5535 1.5535 1.2137 1.2137 1.0703 1.0703 0.7083 0.7083 0.6556 0.6556 0.5690 0.5196 0.5196 0.3745 0.3745 0.3629 0.1220 0.0553 0.3020 0.3020 0.2548 0.2491 0.2381 0.2032 0.1939 0.1923 0.1745 0.1862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1432.72324373 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401553.21766282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.01576155 PAW double counting = 61798.46921103 -60176.18075308 entropy T*S EENTRO = -0.00752946 eigenvalues EBANDS = -2560.48629831 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.88105088 eV energy without entropy = -410.87352142 energy(sigma->0) = -410.87854106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14689 total energy-change (2. order) :-0.9354272E+00 (-0.9703944E-02) number of electron 674.0000008 magnetization 29.1468946 augmentation part 200.0325087 magnetization 19.0838088 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 0.690068 electrons x Angstroem Tr[quadrupol] -14411.227006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013931 eV added-field ion interaction 74.024838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95440E+00 rms(broyden)= 0.95440E+00 rms(prec ) = 0.11526E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1783 11.9872 7.2783 2.1683 1.5499 1.5499 1.2260 1.2260 1.0355 1.0355 0.7083 0.7083 0.5895 0.5895 0.6018 0.6018 0.5959 0.4018 0.3745 0.3745 0.3911 0.1220 0.3275 0.3049 0.2697 0.2586 0.2452 0.2397 0.1744 0.1973 0.1927 0.1927 0.1867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.66313198 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401575.27694419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.71763213 PAW double counting = 61753.25544110 -60130.87481052 entropy T*S EENTRO = 0.00299854 eigenvalues EBANDS = -2533.10690363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.81647810 eV energy without entropy = -411.81947664 energy(sigma->0) = -411.81747761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15793 total energy-change (2. order) :-0.3923792E+00 (-0.1500150E-01) number of electron 674.0000008 magnetization 23.1500725 augmentation part 199.9864047 magnetization 13.9643033 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.347108 electrons x Angstroem Tr[quadrupol] -14411.793584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003525 eV added-field ion interaction 19.629003 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72435E+00 rms(broyden)= 0.72434E+00 rms(prec ) = 0.88920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0984 8.8573 7.7322 2.1653 1.5056 1.5056 1.3012 1.3012 0.9830 1.0185 1.0185 0.7102 0.7102 0.6824 0.6824 0.6007 0.6007 0.4856 0.4856 0.3745 0.3745 0.4395 0.1220 0.3367 0.3013 0.2705 0.2528 0.2476 0.2382 0.1744 0.1864 0.1925 0.1973 0.1936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.27770409 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401608.17661185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.88334896 PAW double counting = 61726.63869674 -60104.10690171 entropy T*S EENTRO = -0.01318874 eigenvalues EBANDS = -2445.51488125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.20885728 eV energy without entropy = -412.19566853 energy(sigma->0) = -412.20446103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16069 total energy-change (2. order) :-0.1248242E+01 (-0.1959974E-01) number of electron 674.0000008 magnetization 14.2593230 augmentation part 199.9775445 magnetization 7.5792667 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.186229 electrons x Angstroem Tr[quadrupol] -14414.858463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001015 eV added-field ion interaction 14.976389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79073E+00 rms(broyden)= 0.79072E+00 rms(prec ) = 0.99594E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0450 10.8133 3.1731 2.3112 2.1557 1.5621 1.5621 1.2861 1.2861 1.0245 1.0245 0.7134 0.7134 0.7138 0.7138 0.5687 0.5687 0.5582 0.5582 0.4667 0.3745 0.3745 0.1220 0.3545 0.2997 0.2831 0.2608 0.2608 0.2450 0.2392 0.1744 0.1864 0.1924 0.1954 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.62759984 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401639.22303550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.38082651 PAW double counting = 61700.64891397 -60078.19505402 entropy T*S EENTRO = -0.02334370 eigenvalues EBANDS = -2409.47598325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.45709966 eV energy without entropy = -413.43375596 energy(sigma->0) = -413.44931843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16412 total energy-change (2. order) :-0.5489805E+00 (-0.2873082E-01) number of electron 674.0000008 magnetization 8.1280670 augmentation part 199.9657762 magnetization 5.3379554 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.135930 electrons x Angstroem Tr[quadrupol] -14417.735822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000541 eV added-field ion interaction -7.281290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71008E+00 rms(broyden)= 0.71006E+00 rms(prec ) = 0.86656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0826 12.6830 2.6857 2.6857 2.0550 1.6612 1.6612 1.2380 1.2380 0.9876 0.9876 0.7929 0.7929 0.7102 0.7102 0.6304 0.6304 0.5701 0.5388 0.5388 0.3745 0.3745 0.3807 0.1220 0.3163 0.3163 0.2862 0.2575 0.2433 0.2433 0.2373 0.1744 0.1924 0.1938 0.1953 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.37039446 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401673.66594321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.35048125 PAW double counting = 61644.79807114 -60022.51952254 entropy T*S EENTRO = -0.00848051 eigenvalues EBANDS = -2352.13405725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.00608016 eV energy without entropy = -413.99759965 energy(sigma->0) = -414.00325332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15143 total energy-change (2. order) :-0.6081905E+00 (-0.1064825E-01) number of electron 674.0000008 magnetization 5.3015426 augmentation part 199.9850627 magnetization 4.0363240 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.262670 electrons x Angstroem Tr[quadrupol] -14419.375803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002018 eV added-field ion interaction -18.772557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48677E+00 rms(broyden)= 0.48676E+00 rms(prec ) = 0.61321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1101 14.3187 2.6080 2.6080 1.9720 1.7205 1.7205 1.2325 1.2325 0.9986 0.9986 0.8646 0.8646 0.7082 0.7082 0.6317 0.6317 0.6441 0.4764 0.4764 0.3745 0.3745 0.4237 0.4237 0.1220 0.3341 0.2995 0.2779 0.2547 0.2471 0.2373 0.2359 0.1744 0.1924 0.1940 0.1949 0.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.87765035 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401689.40764752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.48144110 PAW double counting = 61614.77177653 -59992.74527141 entropy T*S EENTRO = 0.01476612 eigenvalues EBANDS = -2324.40996233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.61427068 eV energy without entropy = -414.62903680 energy(sigma->0) = -414.61919272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13435 total energy-change (2. order) :-0.4912896E+00 (-0.3088530E-02) number of electron 674.0000008 magnetization 4.0898238 augmentation part 200.0126693 magnetization 3.2233712 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.324163 electrons x Angstroem Tr[quadrupol] -14419.816603 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003074 eV added-field ion interaction -26.068901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37000E+00 rms(broyden)= 0.36999E+00 rms(prec ) = 0.47942E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1131 15.2137 2.5489 2.5489 1.8840 1.7725 1.7725 1.2442 1.2442 1.0136 1.0136 0.8922 0.8922 0.7076 0.7076 0.6261 0.6261 0.6437 0.4806 0.4806 0.4632 0.4632 0.3745 0.3745 0.1220 0.3384 0.2991 0.2707 0.2707 0.2590 0.2458 0.2394 0.1744 0.1866 0.1925 0.1939 0.1942 0.2099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.58024984 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401691.14072253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.85548645 PAW double counting = 61606.90776218 -59985.04447443 entropy T*S EENTRO = 0.00955286 eigenvalues EBANDS = -2315.07639112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10556027 eV energy without entropy = -415.11511312 energy(sigma->0) = -415.10874455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11413 total energy-change (2. order) :-0.1989960E+00 (-0.1069162E-02) number of electron 674.0000008 magnetization 2.6461752 augmentation part 200.0287932 magnetization 2.0241624 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.354612 electrons x Angstroem Tr[quadrupol] -14419.816219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003679 eV added-field ion interaction -29.575644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30709E+00 rms(broyden)= 0.30708E+00 rms(prec ) = 0.39649E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1478 16.8565 2.4120 2.4120 1.9743 1.9743 1.5960 1.2598 1.2598 1.0657 1.0657 0.9476 0.9476 0.7093 0.7093 0.6595 0.6595 0.5963 0.5963 0.6070 0.5110 0.5110 0.3745 0.3745 0.3913 0.1220 0.3334 0.3007 0.2888 0.2566 0.2435 0.2415 0.2364 0.1925 0.1936 0.1955 0.1865 0.1744 0.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.07290286 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401686.73804415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56608701 PAW double counting = 61612.00927325 -59990.28756405 entropy T*S EENTRO = 0.00698060 eigenvalues EBANDS = -2315.73716829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30455627 eV energy without entropy = -415.31153687 energy(sigma->0) = -415.30688314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11557 total energy-change (2. order) :-0.1748437E+00 (-0.1287402E-02) number of electron 674.0000008 magnetization 1.6257020 augmentation part 200.0552415 magnetization 1.3056806 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.388150 electrons x Angstroem Tr[quadrupol] -14419.730492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004408 eV added-field ion interaction -32.372804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24529E+00 rms(broyden)= 0.24529E+00 rms(prec ) = 0.31067E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1985 18.8304 2.2424 2.2424 2.2547 2.2547 1.1291 1.1291 1.3403 1.3403 1.3683 1.0191 1.0191 0.7113 0.7113 0.7844 0.7844 0.6160 0.6160 0.6059 0.5415 0.5415 0.3745 0.3745 0.4244 0.3743 0.1220 0.3240 0.3003 0.2790 0.2555 0.2455 0.2387 0.2340 0.1924 0.1939 0.1951 0.1865 0.1744 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.27501372 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401677.60043054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.27468438 PAW double counting = 61624.33976872 -60002.84944069 entropy T*S EENTRO = 0.00490732 eigenvalues EBANDS = -2321.72687932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47939993 eV energy without entropy = -415.48430725 energy(sigma->0) = -415.48103570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11770 total energy-change (2. order) :-0.1932741E+00 (-0.1231929E-02) number of electron 674.0000008 magnetization 1.8509147 augmentation part 200.0913800 magnetization 1.7564205 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.389675 electrons x Angstroem Tr[quadrupol] -14419.272006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004442 eV added-field ion interaction -32.499995 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20067E+00 rms(broyden)= 0.20067E+00 rms(prec ) = 0.24842E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2267 20.0668 2.4485 2.4485 2.1463 2.1463 1.4855 1.4855 1.1518 1.1518 1.3270 1.0474 1.0474 0.8065 0.8065 0.7100 0.7100 0.6696 0.6696 0.6102 0.5504 0.5504 0.3745 0.3745 0.4501 0.4273 0.1220 0.3351 0.2990 0.2875 0.2764 0.2564 0.2452 0.2391 0.2322 0.1924 0.1939 0.1952 0.1865 0.1744 0.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.14778825 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401658.99792557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.93111969 PAW double counting = 61644.79070241 -60023.58327865 entropy T*S EENTRO = 0.00359227 eigenvalues EBANDS = -2339.76764890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67267400 eV energy without entropy = -415.67626627 energy(sigma->0) = -415.67387142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11241 total energy-change (2. order) :-0.1648725E+00 (-0.8487967E-03) number of electron 674.0000008 magnetization 2.0269870 augmentation part 200.1035337 magnetization 1.8902232 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.358673 electrons x Angstroem Tr[quadrupol] -14418.542974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003764 eV added-field ion interaction -28.844170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15537E+00 rms(broyden)= 0.15537E+00 rms(prec ) = 0.18893E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2503 21.4578 2.5059 2.5059 2.0630 2.0630 1.5481 1.5481 1.4273 1.1584 1.1584 1.1090 1.1090 0.7097 0.7097 0.7985 0.7985 0.7388 0.7388 0.6023 0.5554 0.5554 0.4616 0.4616 0.3745 0.3745 0.3620 0.1220 0.3147 0.3010 0.2904 0.2589 0.2490 0.2490 0.2383 0.2322 0.1924 0.1939 0.1952 0.1865 0.1744 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.80429223 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401637.79936144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.63760259 PAW double counting = 61667.33824539 -60046.30741968 entropy T*S EENTRO = 0.00316852 eigenvalues EBANDS = -2364.31705058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83754649 eV energy without entropy = -415.84071501 energy(sigma->0) = -415.83860266 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10615 total energy-change (2. order) :-0.1491409E+00 (-0.4762772E-03) number of electron 674.0000008 magnetization 2.2110224 augmentation part 200.1141132 magnetization 2.0067928 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.318402 electrons x Angstroem Tr[quadrupol] -14417.957299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002966 eV added-field ion interaction -24.655626 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15113E+00 rms(broyden)= 0.15113E+00 rms(prec ) = 0.18886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2469 21.7672 2.5043 2.5043 2.0406 2.0406 1.5426 1.4824 1.4824 1.1653 1.1653 1.1969 1.1969 0.7097 0.7097 0.7981 0.7981 0.8039 0.8039 0.5937 0.5937 0.5823 0.5057 0.5057 0.3745 0.3745 0.4167 0.1220 0.3529 0.3213 0.2984 0.2837 0.2558 0.2469 0.2469 0.2388 0.2307 0.1924 0.1939 0.1952 0.1865 0.1744 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.99363312 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401620.17201009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39870519 PAW double counting = 61666.61416248 -60045.55865758 entropy T*S EENTRO = 0.00284887 eigenvalues EBANDS = -2386.06834590 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.98668743 eV energy without entropy = -415.98953630 energy(sigma->0) = -415.98763705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10635 total energy-change (2. order) :-0.2218148E-01 (-0.3512725E-03) number of electron 674.0000008 magnetization 2.4603504 augmentation part 200.1225706 magnetization 2.1821896 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.283298 electrons x Angstroem Tr[quadrupol] -14417.340503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002348 eV added-field ion interaction -21.092101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13144E+00 rms(broyden)= 0.13144E+00 rms(prec ) = 0.16010E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2388 21.7405 2.3476 2.3476 2.0049 2.0049 1.9615 1.5455 1.5455 1.1683 1.1683 1.2413 1.2413 0.8406 0.8406 0.8374 0.8374 0.7103 0.7103 0.6409 0.6409 0.5882 0.5342 0.5342 0.3745 0.3745 0.4309 0.3836 0.1220 0.3393 0.3043 0.2931 0.2863 0.2565 0.2456 0.2456 0.2385 0.2307 0.1924 0.1939 0.1952 0.1865 0.1744 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.55777681 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401604.32541434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.30641666 PAW double counting = 61665.10151642 -60044.02884274 entropy T*S EENTRO = 0.00291238 eigenvalues EBANDS = -2405.42621060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00886891 eV energy without entropy = -416.01178130 energy(sigma->0) = -416.00983971 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11429 total energy-change (2. order) :-0.1051798E+00 (-0.5532896E-03) number of electron 674.0000008 magnetization 2.3231993 augmentation part 200.1348382 magnetization 1.9440756 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.212929 electrons x Angstroem Tr[quadrupol] -14416.273150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001326 eV added-field ion interaction -15.217702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11718E+00 rms(broyden)= 0.11718E+00 rms(prec ) = 0.14078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2488 21.9416 2.4902 2.4902 2.3350 1.9751 1.9751 1.6523 1.6523 1.1606 1.1606 1.0830 1.0830 1.0443 1.0443 0.8363 0.8363 0.7102 0.7102 0.6821 0.6821 0.5679 0.5679 0.5808 0.3745 0.3745 0.4574 0.4574 0.1220 0.3643 0.3263 0.3049 0.2946 0.2827 0.2562 0.2386 0.2452 0.2452 0.2306 0.1924 0.1939 0.1952 0.1865 0.1744 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.43319745 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401578.59386972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.11442819 PAW double counting = 61660.35864332 -60039.23110089 entropy T*S EENTRO = 0.00345399 eigenvalues EBANDS = -2437.00177749 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11404867 eV energy without entropy = -416.11750266 energy(sigma->0) = -416.11520000 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12198 total energy-change (2. order) :-0.1144111E+00 (-0.8407341E-03) number of electron 674.0000008 magnetization 1.9951402 augmentation part 200.1573764 magnetization 1.5973844 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.114506 electrons x Angstroem Tr[quadrupol] -14414.718842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000384 eV added-field ion interaction -7.158635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85533E-01 rms(broyden)= 0.85531E-01 rms(prec ) = 0.97316E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 22.2491 3.0069 1.8757 1.8757 2.2036 1.7766 1.1769 1.1769 1.2562 1.2562 1.0657 0.8902 0.8902 0.7163 0.7163 0.7579 0.7579 0.5822 0.5822 0.4989 0.4989 0.4807 0.0880 0.3770 0.3770 0.3455 0.2949 0.2949 0.2884 0.2884 0.1680 0.1716 0.1864 0.1912 0.1958 0.1958 0.2468 0.2438 0.2385 0.2313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.49320653 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401541.33414073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87896985 PAW double counting = 61663.64854573 -60042.55637659 entropy T*S EENTRO = 0.00327151 eigenvalues EBANDS = -2482.16491253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.22845974 eV energy without entropy = -416.23173124 energy(sigma->0) = -416.22955024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11829 total energy-change (2. order) :-0.1015265E+00 (-0.5821532E-03) number of electron 674.0000008 magnetization 1.4036914 augmentation part 200.1841726 magnetization 1.0498007 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.031450 electrons x Angstroem Tr[quadrupol] -14413.399246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000029 eV added-field ion interaction -1.684645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64410E-01 rms(broyden)= 0.64408E-01 rms(prec ) = 0.70840E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2743 22.8954 3.0373 1.8778 1.8778 2.0692 1.1824 1.1824 1.6589 1.6589 1.2457 1.2457 0.8925 0.8925 0.7337 0.7337 0.7380 0.7380 0.6151 0.5777 0.5777 0.5103 0.4553 0.4553 0.0889 0.4149 0.3567 0.2969 0.2969 0.3040 0.2982 0.1679 0.1709 0.2714 0.1864 0.1914 0.1958 0.1958 0.2467 0.2442 0.2386 0.2311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.96755133 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401510.03268626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67581932 PAW double counting = 61664.41968599 -60043.37474521 entropy T*S EENTRO = 0.00293645 eigenvalues EBANDS = -2518.79152429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32998619 eV energy without entropy = -416.33292264 energy(sigma->0) = -416.33096501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10892 total energy-change (2. order) :-0.1181893E+00 (-0.2711425E-03) number of electron 674.0000008 magnetization 1.1774155 augmentation part 200.1973260 magnetization 0.9463539 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.004039 electrons x Angstroem Tr[quadrupol] -14412.884251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.204286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51693E-01 rms(broyden)= 0.51692E-01 rms(prec ) = 0.60344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2810 23.1163 3.0748 1.8783 1.8783 2.0222 2.0222 1.9376 1.1811 1.1811 1.2666 1.2666 0.9027 0.9027 0.7474 0.7474 0.8191 0.7544 0.7544 0.5789 0.5789 0.4743 0.4743 0.4711 0.0888 0.4041 0.4041 0.3629 0.3114 0.2953 0.2953 0.2888 0.1681 0.1710 0.1864 0.1914 0.1958 0.1958 0.2311 0.2385 0.2506 0.2483 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.44793919 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401498.00489766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52611676 PAW double counting = 61667.89520483 -60046.92077683 entropy T*S EENTRO = 0.00218950 eigenvalues EBANDS = -2532.19692781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44817553 eV energy without entropy = -416.45036504 energy(sigma->0) = -416.44890537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11498 total energy-change (2. order) :-0.6858055E-01 (-0.4065232E-03) number of electron 674.0000008 magnetization 0.9502139 augmentation part 200.2038413 magnetization 0.7680507 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.041355 electrons x Angstroem Tr[quadrupol] -14411.943740 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000050 eV added-field ion interaction 1.474925 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41733E-01 rms(broyden)= 0.41731E-01 rms(prec ) = 0.46555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3046 23.3353 3.7560 2.4686 2.4686 1.8722 1.8722 1.1866 1.1866 1.6857 1.2835 1.2835 0.8977 0.8977 0.9939 0.7140 0.7140 0.8007 0.8007 0.5780 0.5780 0.6064 0.4926 0.4926 0.0890 0.4177 0.4177 0.3630 0.3451 0.3001 0.3001 0.2990 0.2868 0.1680 0.1708 0.1865 0.1914 0.1958 0.1958 0.2301 0.2386 0.2439 0.2439 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.12710060 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401480.42837395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42964606 PAW double counting = 61679.82574905 -60058.93159600 entropy T*S EENTRO = 0.00170231 eigenvalues EBANDS = -2551.34396065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51675608 eV energy without entropy = -416.51845840 energy(sigma->0) = -416.51732352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12187 total energy-change (2. order) :-0.6548593E-01 (-0.6684573E-03) number of electron 674.0000008 magnetization 0.9910230 augmentation part 200.2009527 magnetization 0.8350704 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.093766 electrons x Angstroem Tr[quadrupol] -14410.680945 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000257 eV added-field ion interaction 2.784613 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38264E-01 rms(broyden)= 0.38262E-01 rms(prec ) = 0.40352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 23.2578 5.0574 1.8579 1.8579 2.4585 2.4585 1.1974 1.1974 1.2881 1.2881 1.3856 1.3856 0.9056 0.9056 0.7326 0.7326 0.7360 0.7360 0.7279 0.5788 0.5788 0.0898 0.4924 0.4924 0.4794 0.4221 0.4221 0.3592 0.3408 0.3040 0.3040 0.2917 0.2814 0.1679 0.1704 0.1864 0.1913 0.1959 0.1959 0.2301 0.2479 0.2382 0.2432 0.2417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.43658161 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401458.17324211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33877305 PAW double counting = 61690.13998255 -60069.26603195 entropy T*S EENTRO = 0.00143745 eigenvalues EBANDS = -2574.86271911 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58224201 eV energy without entropy = -416.58367946 energy(sigma->0) = -416.58272116 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11401 total energy-change (2. order) :-0.3211500E-01 (-0.2824969E-03) number of electron 674.0000008 magnetization 1.0005874 augmentation part 200.1986121 magnetization 0.8102839 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.119987 electrons x Angstroem Tr[quadrupol] -14409.991177 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000421 eV added-field ion interaction 3.563326 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38202E-01 rms(broyden)= 0.38202E-01 rms(prec ) = 0.39231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2308 17.9036 5.2529 2.6696 1.9655 1.9655 1.9113 1.0281 1.0281 1.2359 1.2359 1.1173 1.1173 0.8116 0.8116 0.8641 0.6656 0.5462 0.5462 0.5877 0.5877 0.0727 0.4291 0.4291 0.4121 0.3845 0.3654 0.1689 0.3066 0.2965 0.2965 0.2820 0.1861 0.2072 0.1904 0.1993 0.1952 0.2290 0.2460 0.2439 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.21513018 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401446.32973708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29277933 PAW double counting = 61691.78392851 -60070.88507591 entropy T*S EENTRO = 0.00162522 eigenvalues EBANDS = -2587.49598374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61435701 eV energy without entropy = -416.61598223 energy(sigma->0) = -416.61489875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11577 total energy-change (2. order) :-0.5508246E-01 (-0.2681560E-03) number of electron 674.0000008 magnetization 1.0260732 augmentation part 200.1932626 magnetization 0.7967419 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.120616 electrons x Angstroem Tr[quadrupol] -14409.898967 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000426 eV added-field ion interaction 8.620248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34503E-01 rms(broyden)= 0.34503E-01 rms(prec ) = 0.35806E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2420 17.5678 6.3402 2.6638 2.0503 2.0503 1.9551 1.0062 1.0062 1.2853 1.2853 1.1255 1.1255 0.9695 0.8076 0.8076 0.6780 0.5512 0.5512 0.6071 0.6071 0.0726 0.4544 0.4544 0.4781 0.4122 0.3705 0.3592 0.1689 0.1864 0.1888 0.1951 0.1995 0.2080 0.3056 0.2953 0.2953 0.2789 0.2291 0.2458 0.2414 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.27204767 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401442.17653554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23463289 PAW double counting = 61684.84309075 -60063.86968340 entropy T*S EENTRO = 0.00170508 eigenvalues EBANDS = -2596.77767342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66943947 eV energy without entropy = -416.67114456 energy(sigma->0) = -416.67000784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11449 total energy-change (2. order) :-0.5323963E-01 (-0.1595276E-03) number of electron 674.0000008 magnetization 0.9127981 augmentation part 200.1913828 magnetization 0.6722561 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.117151 electrons x Angstroem Tr[quadrupol] -14409.691800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000402 eV added-field ion interaction 10.469810 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41420E-01 rms(broyden)= 0.41420E-01 rms(prec ) = 0.46485E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2597 17.9960 7.0998 2.6698 1.9949 1.9949 1.9591 1.0134 1.0134 1.3108 1.3108 1.1272 1.1272 1.1947 0.8198 0.8198 0.7020 0.7020 0.6828 0.5542 0.5542 0.0724 0.4708 0.4708 0.4413 0.4413 0.3833 0.3740 0.3353 0.1689 0.3030 0.2971 0.2902 0.2771 0.1863 0.1889 0.2075 0.1996 0.1950 0.2296 0.2466 0.2428 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.12163396 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401437.83997290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18021198 PAW double counting = 61686.47046772 -60065.49676780 entropy T*S EENTRO = 0.00184154 eigenvalues EBANDS = -2602.96307010 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72267910 eV energy without entropy = -416.72452065 energy(sigma->0) = -416.72329295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11502 total energy-change (2. order) :-0.6564956E-01 (-0.1379918E-03) number of electron 674.0000008 magnetization 0.6059393 augmentation part 200.1920784 magnetization 0.3871920 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.112128 electrons x Angstroem Tr[quadrupol] -14409.509183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000368 eV added-field ion interaction 10.689983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40625E-01 rms(broyden)= 0.40625E-01 rms(prec ) = 0.47470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2956 19.3073 7.4795 2.6681 1.8631 1.8631 1.9700 1.4911 1.4139 1.4139 1.0950 1.0950 1.1405 1.1405 0.8175 0.8175 0.8372 0.7429 0.6872 0.5535 0.5535 0.5412 0.5412 0.0738 0.4668 0.3966 0.3966 0.3751 0.3751 0.1689 0.1857 0.1886 0.1989 0.1953 0.2087 0.3209 0.3023 0.2968 0.2909 0.2768 0.2289 0.2462 0.2414 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.34184014 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401434.81270582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11339617 PAW double counting = 61687.50095844 -60066.54430169 entropy T*S EENTRO = 0.00171957 eigenvalues EBANDS = -2606.19221195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.78832866 eV energy without entropy = -416.79004823 energy(sigma->0) = -416.78890185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11191 total energy-change (2. order) :-0.4851958E-01 (-0.8130776E-04) number of electron 674.0000008 magnetization 0.3682459 augmentation part 200.1961542 magnetization 0.2155273 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.100875 electrons x Angstroem Tr[quadrupol] -14409.467869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000298 eV added-field ion interaction 9.617159 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29626E-01 rms(broyden)= 0.29626E-01 rms(prec ) = 0.36585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3133 20.1593 7.4644 2.6687 1.9622 1.9622 2.4162 1.6364 0.9957 0.9957 1.3212 1.3212 1.2033 1.2033 1.0635 0.7748 0.7748 0.8185 0.6840 0.5500 0.5500 0.5795 0.5795 0.0739 0.5158 0.4184 0.3893 0.3893 0.3718 0.3579 0.1689 0.1858 0.1886 0.1984 0.1955 0.2088 0.3158 0.3013 0.2964 0.2895 0.2774 0.2285 0.2480 0.2412 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.26908643 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401434.87211454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06541884 PAW double counting = 61685.98181595 -60065.05334505 entropy T*S EENTRO = 0.00148061 eigenvalues EBANDS = -2605.03216696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83684824 eV energy without entropy = -416.83832885 energy(sigma->0) = -416.83734177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10570 total energy-change (2. order) :-0.1610499E-01 (-0.2989468E-04) number of electron 674.0000008 magnetization 0.2511643 augmentation part 200.1978277 magnetization 0.1555510 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.088153 electrons x Angstroem Tr[quadrupol] -14409.573080 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000227 eV added-field ion interaction 8.404255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19707E-01 rms(broyden)= 0.19707E-01 rms(prec ) = 0.24933E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1523 14.4701 5.3814 2.1419 2.1419 2.4784 2.3308 1.2133 1.2133 1.3239 0.7369 0.7369 1.0094 1.0094 0.6270 0.6270 0.6550 0.6550 0.6178 0.6178 0.5306 0.4938 0.4938 0.0532 0.3997 0.3858 0.3365 0.3365 0.1688 0.1867 0.1867 0.1994 0.1950 0.3098 0.2984 0.2867 0.2795 0.2505 0.2295 0.2425 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.05625355 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401437.61486096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05584028 PAW double counting = 61684.85699962 -60063.94951176 entropy T*S EENTRO = 0.00142372 eigenvalues EBANDS = -2601.06207416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85295323 eV energy without entropy = -416.85437694 energy(sigma->0) = -416.85342780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10389 total energy-change (2. order) :-0.3623616E-02 (-0.1481659E-04) number of electron 674.0000008 magnetization 0.1720392 augmentation part 200.1979380 magnetization 0.1083909 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.080091 electrons x Angstroem Tr[quadrupol] -14409.683408 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000188 eV added-field ion interaction 7.635627 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13794E-01 rms(broyden)= 0.13793E-01 rms(prec ) = 0.17317E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1719 14.4214 6.3265 2.4760 2.3532 2.0578 2.0578 1.5564 1.2291 1.2291 0.7935 0.7935 1.0595 1.0595 0.7492 0.7492 0.7442 0.6137 0.6137 0.5233 0.5233 0.5838 0.5382 0.0534 0.4763 0.3858 0.3654 0.3397 0.1688 0.1867 0.1867 0.1994 0.1948 0.3153 0.3036 0.2953 0.2830 0.2796 0.2295 0.2505 0.2425 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.28766473 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401440.14167361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05837744 PAW double counting = 61684.49212239 -60063.59564383 entropy T*S EENTRO = 0.00135730 eigenvalues EBANDS = -2597.76175776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85657684 eV energy without entropy = -416.85793415 energy(sigma->0) = -416.85702928 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11290 total energy-change (2. order) :-0.1860962E-01 (-0.2447194E-04) number of electron 674.0000008 magnetization 0.1155944 augmentation part 200.1982580 magnetization 0.0750309 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.071316 electrons x Angstroem Tr[quadrupol] -14409.709847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction 6.586288 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10911E-01 rms(broyden)= 0.10910E-01 rms(prec ) = 0.13787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 14.4938 6.7410 2.0602 2.0602 2.4241 2.2880 2.2880 1.2813 1.2813 0.7479 0.7479 1.1479 1.1479 0.8564 0.8564 0.7820 0.6029 0.6029 0.5303 0.5303 0.5881 0.5269 0.5269 0.0527 0.3889 0.3695 0.3361 0.3361 0.1688 0.1866 0.1866 0.2000 0.1949 0.3144 0.2996 0.2928 0.2787 0.2655 0.2297 0.2507 0.2427 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.23836505 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401441.55469369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04401540 PAW double counting = 61684.11833555 -60063.23190411 entropy T*S EENTRO = 0.00135066 eigenvalues EBANDS = -2595.29363181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87518646 eV energy without entropy = -416.87653712 energy(sigma->0) = -416.87563668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10399 total energy-change (2. order) :-0.8159222E-02 (-0.1350204E-04) number of electron 674.0000008 magnetization 0.0725289 augmentation part 200.1984580 magnetization 0.0473816 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.062943 electrons x Angstroem Tr[quadrupol] -14409.782711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000116 eV added-field ion interaction 5.625222 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75743E-02 rms(broyden)= 0.75739E-02 rms(prec ) = 0.92788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2123 15.3853 6.7760 2.3337 2.3337 2.4306 2.4306 2.3832 1.2877 1.2877 1.1984 1.1984 0.6809 0.6809 0.8814 0.8814 0.7584 0.5932 0.5932 0.6119 0.5298 0.5298 0.0527 0.5349 0.4935 0.4935 0.3881 0.3729 0.3398 0.1688 0.1867 0.1867 0.1993 0.1947 0.3264 0.3114 0.3019 0.2887 0.2785 0.2298 0.2624 0.2505 0.2407 0.2425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.27733136 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401443.51922770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03921181 PAW double counting = 61683.02489146 -60062.13906606 entropy T*S EENTRO = 0.00132408 eigenvalues EBANDS = -2592.37078711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88334568 eV energy without entropy = -416.88466976 energy(sigma->0) = -416.88378704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8182 total energy-change (2. order) :-0.2196709E-02 (-0.3857120E-05) number of electron 674.0000008 magnetization 0.0277846 augmentation part 200.1980324 magnetization 0.0111122 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.059091 electrons x Angstroem Tr[quadrupol] -14409.835608 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000102 eV added-field ion interaction 5.280943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51433E-02 rms(broyden)= 0.51432E-02 rms(prec ) = 0.64053E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2443 16.3929 7.3406 2.9839 2.2368 2.2368 2.3775 2.1469 1.3012 1.3012 1.2935 1.2935 0.7319 0.7319 0.8721 0.8721 0.6041 0.6041 0.7202 0.7065 0.7065 0.0531 0.5265 0.5265 0.5570 0.5570 0.3884 0.3738 0.1688 0.1865 0.1865 0.1993 0.1947 0.3398 0.3344 0.3205 0.3008 0.3008 0.2890 0.2782 0.2298 0.2544 0.2488 0.2425 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.93306604 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401444.68957609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03929374 PAW double counting = 61682.15436188 -60061.26318929 entropy T*S EENTRO = 0.00135127 eigenvalues EBANDS = -2590.86382644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88554239 eV energy without entropy = -416.88689367 energy(sigma->0) = -416.88599282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8908 total energy-change (2. order) :-0.3841777E-02 (-0.9048685E-05) number of electron 674.0000008 magnetization 0.0006885 augmentation part 200.1973048 magnetization -0.0077121 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.055085 electrons x Angstroem Tr[quadrupol] -14409.846052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000089 eV added-field ion interaction 4.594245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29453E-02 rms(broyden)= 0.29450E-02 rms(prec ) = 0.38110E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0603 11.5748 4.6707 2.4645 1.2874 1.2874 2.0539 1.5964 1.5964 1.3766 1.3766 1.1626 0.7166 0.7166 0.7670 0.7670 0.7645 0.6450 0.6450 0.0494 0.6054 0.5625 0.5028 0.5028 0.4147 0.4147 0.3698 0.1687 0.1861 0.1939 0.2044 0.3315 0.3195 0.2980 0.2980 0.2850 0.2776 0.2290 0.2481 0.2382 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.24638159 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401445.53403169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03771269 PAW double counting = 61681.52514448 -60060.62787188 entropy T*S EENTRO = 0.00134042 eigenvalues EBANDS = -2589.34103626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88938417 eV energy without entropy = -416.89072459 energy(sigma->0) = -416.88983097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7902 total energy-change (2. order) :-0.1630534E-02 (-0.3894152E-05) number of electron 674.0000008 magnetization 0.0055198 augmentation part 200.1973406 magnetization 0.0033022 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.053210 electrons x Angstroem Tr[quadrupol] -14409.832605 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction 3.961584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20155E-02 rms(broyden)= 0.20152E-02 rms(prec ) = 0.26151E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0738 11.7350 5.2071 2.3540 2.3540 1.3016 1.3016 1.5748 1.5748 1.6042 1.3345 1.1571 0.7218 0.7218 0.7843 0.7843 0.6176 0.6176 0.7099 0.7099 0.0493 0.5601 0.5510 0.4897 0.4897 0.4705 0.1688 0.3710 0.3697 0.2003 0.1937 0.1862 0.3309 0.3123 0.2978 0.2978 0.2775 0.2851 0.2298 0.2477 0.2391 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.61372629 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401445.84930306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03677019 PAW double counting = 61681.36085538 -60060.46226941 entropy T*S EENTRO = 0.00135017 eigenvalues EBANDS = -2588.39512075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89101470 eV energy without entropy = -416.89236487 energy(sigma->0) = -416.89146476 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7493 total energy-change (2. order) :-0.1192993E-02 (-0.2623149E-05) number of electron 674.0000008 magnetization 0.0188009 augmentation part 200.1972435 magnetization 0.0166426 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.052199 electrons x Angstroem Tr[quadrupol] -14409.822052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000080 eV added-field ion interaction 3.419114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10784E-02 rms(broyden)= 0.10779E-02 rms(prec ) = 0.11616E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0803 11.6362 5.9221 2.3719 2.3719 1.2935 1.2935 1.8956 1.4012 1.4012 1.3778 1.1535 0.7202 0.7202 0.9378 0.7893 0.7893 0.7851 0.6305 0.6305 0.0501 0.5643 0.5329 0.5329 0.4909 0.4909 0.3968 0.1687 0.3697 0.1862 0.1935 0.2001 0.3388 0.3187 0.3081 0.2989 0.2935 0.2803 0.2772 0.2307 0.2479 0.2391 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.07126014 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401446.20403024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03675054 PAW double counting = 61681.63037471 -60060.73272327 entropy T*S EENTRO = 0.00135156 eigenvalues EBANDS = -2587.49816762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89220770 eV energy without entropy = -416.89355925 energy(sigma->0) = -416.89265822 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6710 total energy-change (2. order) :-0.5606302E-03 (-0.8731174E-06) number of electron 674.0000008 magnetization 0.0243564 augmentation part 200.1972487 magnetization 0.0199674 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.051284 electrons x Angstroem Tr[quadrupol] -14409.822164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000077 eV added-field ion interaction 3.053129 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13345E-02 rms(broyden)= 0.13342E-02 rms(prec ) = 0.13767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0747 11.5713 6.0253 2.3748 2.3748 1.3203 1.3203 1.9839 1.4110 1.4110 1.4643 1.1335 1.1335 0.7268 0.7268 0.7988 0.7988 0.7408 0.6162 0.6162 0.0502 0.5975 0.5975 0.5516 0.5516 0.4027 0.4027 0.1687 0.3702 0.3612 0.1862 0.1927 0.2004 0.3382 0.2236 0.2350 0.2424 0.2474 0.3159 0.2956 0.2956 0.2767 0.2780 0.2814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.70527758 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401446.56860173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03712444 PAW double counting = 61681.80412223 -60060.90726920 entropy T*S EENTRO = 0.00135779 eigenvalues EBANDS = -2586.76775592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89276833 eV energy without entropy = -416.89412612 energy(sigma->0) = -416.89322092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4750 total energy-change (2. order) :-0.2608738E-03 (-0.2901868E-06) number of electron 674.0000008 magnetization 0.0201164 augmentation part 200.1973123 magnetization 0.0143173 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.051118 electrons x Angstroem Tr[quadrupol] -14409.818905 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction 2.890713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13919E-02 rms(broyden)= 0.13916E-02 rms(prec ) = 0.14217E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0784 11.4622 6.2003 2.4191 2.4191 1.3461 1.3461 2.0155 1.4695 1.4695 1.5616 1.1535 1.1535 0.7583 0.7583 0.8106 0.8106 0.0501 0.6073 0.6073 0.7274 0.6586 0.5923 0.5511 0.5511 0.5711 0.5711 0.3915 0.3712 0.1687 0.3438 0.1862 0.1929 0.1996 0.2039 0.3163 0.3035 0.3035 0.2936 0.2832 0.2778 0.2355 0.2491 0.2438 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.54286158 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401446.65157749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03684112 PAW double counting = 61681.85873275 -60060.96212659 entropy T*S EENTRO = 0.00135043 eigenvalues EBANDS = -2586.52208748 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89302920 eV energy without entropy = -416.89437963 energy(sigma->0) = -416.89347934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5540 total energy-change (2. order) :-0.2705817E-03 (-0.2790315E-06) number of electron 674.0000008 magnetization 0.0052717 augmentation part 200.1973909 magnetization 0.0001443 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.050616 electrons x Angstroem Tr[quadrupol] -14409.830103 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000075 eV added-field ion interaction 2.862344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97404E-03 rms(broyden)= 0.97362E-03 rms(prec ) = 0.10133E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0366 10.5796 5.1501 2.7807 2.1418 1.7043 1.5160 1.5160 1.0814 1.0814 0.7879 0.7879 0.6565 0.6565 0.9337 0.8936 0.8002 0.7173 0.6769 0.6272 0.6272 0.5478 0.0980 0.4553 0.3929 0.1689 0.3739 0.1925 0.1990 0.2019 0.3377 0.3331 0.3125 0.2401 0.2522 0.2443 0.2489 0.3002 0.2896 0.2819 0.2753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.51449468 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401446.84521906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03660649 PAW double counting = 61681.71479496 -60060.81753553 entropy T*S EENTRO = 0.00135817 eigenvalues EBANDS = -2586.30077598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89329978 eV energy without entropy = -416.89465795 energy(sigma->0) = -416.89375251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5744 total energy-change (2. order) :-0.1865995E-03 (-0.2752787E-06) number of electron 674.0000008 magnetization 0.0003638 augmentation part 200.1975798 magnetization -0.0016215 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.050328 electrons x Angstroem Tr[quadrupol] -14409.834517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction 2.846053 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57845E-03 rms(broyden)= 0.57774E-03 rms(prec ) = 0.68908E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0308 10.6691 5.2106 2.9356 2.1358 1.9050 1.3956 1.3956 1.1268 1.1268 0.8061 0.8061 0.9137 0.9137 0.6589 0.6589 0.8077 0.7343 0.6847 0.6121 0.6121 0.6046 0.0941 0.5044 0.3940 0.1689 0.3738 0.1877 0.1947 0.2024 0.3480 0.3323 0.3231 0.2385 0.2492 0.2492 0.2443 0.2985 0.2985 0.2852 0.2852 0.2752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.49820471 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401446.88523682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03607041 PAW double counting = 61681.62670789 -60060.72969697 entropy T*S EENTRO = 0.00135747 eigenvalues EBANDS = -2586.24386956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89348638 eV energy without entropy = -416.89484386 energy(sigma->0) = -416.89393887 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4071 total energy-change (2. order) :-0.9872455E-04 (-0.1548076E-06) number of electron 674.0000008 magnetization 0.0027401 augmentation part 200.1975883 magnetization 0.0020243 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.050037 electrons x Angstroem Tr[quadrupol] -14409.837415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction 2.829612 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38565E-03 rms(broyden)= 0.38458E-03 rms(prec ) = 0.46317E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0350 10.7099 5.4359 3.0695 2.2252 1.9274 1.4162 1.4162 1.2446 1.2446 0.8485 0.8485 0.8516 0.8516 0.6606 0.6606 0.8309 0.6533 0.6533 0.6926 0.6464 0.6464 0.0910 0.4914 0.4914 0.3951 0.3743 0.1688 0.1799 0.1944 0.2038 0.3440 0.3321 0.2202 0.3130 0.2387 0.2504 0.2504 0.2443 0.3000 0.2915 0.2837 0.2783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.48176405 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401446.93722732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03601639 PAW double counting = 61681.63049784 -60060.73386533 entropy T*S EENTRO = 0.00135947 eigenvalues EBANDS = -2586.17510668 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89358511 eV energy without entropy = -416.89494457 energy(sigma->0) = -416.89403826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3657 total energy-change (2. order) :-0.6182316E-04 (-0.1119946E-06) number of electron 674.0000008 magnetization 0.0045248 augmentation part 200.1975638 magnetization 0.0034539 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.049796 electrons x Angstroem Tr[quadrupol] -14409.840418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000073 eV added-field ion interaction 2.815964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24523E-03 rms(broyden)= 0.24356E-03 rms(prec ) = 0.28447E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0676 11.2228 6.0860 3.2873 2.2108 1.9648 1.5319 1.5319 1.3116 1.3116 0.9683 0.9683 0.6745 0.6745 0.9312 0.6737 0.6737 0.7473 0.7473 0.6718 0.6718 0.6290 0.6290 0.5356 0.0911 0.3951 0.3743 0.1687 0.1723 0.1929 0.1929 0.2033 0.3582 0.3359 0.3283 0.3103 0.2387 0.2488 0.2488 0.2447 0.2969 0.2906 0.2839 0.2781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.46811653 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401447.00160831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03602587 PAW double counting = 61681.64443178 -60060.74779410 entropy T*S EENTRO = 0.00136112 eigenvalues EBANDS = -2586.09715631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89364693 eV energy without entropy = -416.89500805 energy(sigma->0) = -416.89410064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3963 total energy-change (2. order) :-0.4006321E-04 (-0.1143918E-06) number of electron 674.0000008 magnetization 0.0063448 augmentation part 200.1975349 magnetization 0.0051091 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.049475 electrons x Angstroem Tr[quadrupol] -14409.844658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction 2.797847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26372E-03 rms(broyden)= 0.26217E-03 rms(prec ) = 0.28520E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0698 11.2869 6.4117 3.3358 2.1999 1.9161 1.4845 1.4845 1.4637 1.4637 0.9586 0.9586 1.0080 0.6600 0.6600 0.7142 0.7142 0.7804 0.7404 0.6522 0.6522 0.6335 0.6335 0.5170 0.5170 0.0924 0.3951 0.3743 0.1685 0.1710 0.1938 0.1938 0.1994 0.3548 0.3311 0.3245 0.2377 0.2418 0.2490 0.2490 0.3094 0.2803 0.2803 0.2915 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.45000085 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401447.09388633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03615648 PAW double counting = 61681.64967577 -60060.75325145 entropy T*S EENTRO = 0.00136079 eigenvalues EBANDS = -2585.98671959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89368699 eV energy without entropy = -416.89504778 energy(sigma->0) = -416.89414059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2881 total energy-change (2. order) :-0.2352528E-05 (-0.3557206E-07) number of electron 674.0000008 magnetization 0.0063448 augmentation part 200.1975349 magnetization 0.0051091 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.049381 electrons x Angstroem Tr[quadrupol] -14409.845887 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000071 eV added-field ion interaction 2.792504 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.44465852 Ewald energy TEWEN = 351581.85234317 -Hartree energ DENC = -401447.12234750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03617585 PAW double counting = 61681.63630648 -60060.73980575 entropy T*S EENTRO = 0.00136049 eigenvalues EBANDS = -2585.95301393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89368935 eV energy without entropy = -416.89504983 energy(sigma->0) = -416.89414284 -------------------------------------------------------------------------------------------------------- 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 -73.9284 2 -73.9272 3 -73.9311 4 -73.9231 5 -73.9245 6 -73.9080 7 -73.9257 8 -73.9222 9 -73.9155 10 -73.9223 11 -73.9269 12 -73.9260 13 -73.9133 14 -73.9232 15 -73.9226 16 -73.9088 17 -74.4495 18 -74.4390 19 -74.4496 20 -74.4350 21 -74.4445 22 -74.4375 23 -74.4373 24 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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) -37.69945 E6 (eV) : -19.9266 E8 (eV) : -17.7729 % 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 387198.76925386398.40839************ -323.31258 176.17319 184.16075 Hartree397374.64752396707.76002************ -165.16453 122.22222 188.18982 E(xc) -2991.06694 -2991.65903 -3010.67734 -0.57255 0.19842 -0.07322 Local ************************802464.22909 457.73886 -288.94222 -374.82674 n-local 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-.418E+01 -.115E-03 -.856E-04 0.103E-02 ----------------------------------------------------------------------------------------------- -.363E+02 0.699E+01 0.111E+02 0.568E-12 0.284E-12 0.173E-10 0.363E+02 -.699E+01 -.110E+02 -.446E-03 0.176E-03 -.155E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05249 6.38685 0.00692 -0.005832 0.005891 -0.056199 9.66696 8.78619 0.00632 -0.000365 -0.004913 -0.064659 8.28157 6.38662 0.00732 0.002456 0.006638 -0.050331 6.89542 8.78719 0.00483 -0.002036 0.002193 -0.071153 12.43828 3.98534 0.00752 0.003867 -0.002730 -0.038939 11.05227 1.58533 0.00504 0.001393 0.004760 -0.059391 9.66709 3.98563 0.00522 0.000622 -0.001285 -0.066678 2.73710 1.58557 0.00722 -0.000780 0.010734 -0.041518 15.21032 8.78781 0.00620 -0.001654 0.002599 -0.059184 13.82425 6.38715 0.00722 -0.005130 0.002092 -0.045635 12.43863 8.78678 0.00557 -0.001407 0.000937 -0.063439 5.50952 6.38689 0.00764 0.001641 0.002782 -0.041671 8.28200 1.58484 0.00552 0.000661 0.000233 -0.059919 6.89593 3.98572 0.00768 -0.001823 0.001216 -0.043458 5.50987 1.58503 0.00743 -0.003191 -0.000702 -0.043221 4.12347 3.98585 0.00615 -0.004796 0.000445 -0.050040 12.43839 7.18458 2.29466 0.000895 -0.010108 -0.014658 11.05384 4.78580 2.29365 0.008484 -0.009324 -0.020007 9.66708 7.18560 2.29724 0.001192 -0.005910 0.004448 13.82794 4.78395 2.30069 0.002232 -0.015042 0.009851 11.05168 9.58601 2.29430 -0.001705 -0.002239 -0.015252 4.12323 2.38839 2.29979 0.004137 0.006333 0.025316 8.28240 9.58683 2.29295 0.005341 0.006995 -0.029839 12.44458 2.38829 2.29977 0.038392 0.014959 0.026096 8.28083 4.78660 2.29439 -0.002831 -0.010003 -0.016335 6.89572 7.18586 2.29485 0.003408 -0.008322 -0.005387 5.50677 4.78441 2.29966 0.003988 -0.009749 -0.015646 15.21066 7.18189 2.29561 -0.003018 -0.011329 -0.028867 9.66830 2.38424 2.29393 0.004635 0.003467 -0.006097 13.82516 9.58694 2.29439 -0.004013 -0.001762 -0.014015 6.89141 2.38697 2.29609 -0.015164 0.004800 -0.016440 16.59681 9.58654 2.29350 0.010236 0.004871 -0.021599 5.50296 3.18241 4.55630 0.008883 0.001543 0.070848 4.12596 5.57845 4.55661 0.000870 0.024877 0.030741 2.75255 3.18654 4.57210 0.024768 0.007453 0.135617 12.43814 5.57962 4.54507 -0.011004 -0.006061 0.064291 6.89991 0.78142 4.54183 -0.001831 0.002829 0.075324 11.05556 7.98068 4.54410 0.002080 0.005712 0.058203 4.12419 0.77685 4.54416 -0.004051 -0.006510 0.073156 13.82802 7.98230 4.53968 0.000288 0.017987 0.047689 9.66747 5.57720 4.54699 -0.004025 -0.002856 0.076150 8.28538 3.17605 4.53734 -0.007817 -0.007263 0.056844 6.89784 5.58256 4.54631 0.025495 -0.000404 0.029947 11.05568 3.17781 4.54165 0.012499 -0.001647 0.061268 8.28062 7.98075 4.54482 -0.005512 0.004516 0.059174 1.35075 0.78126 4.54024 0.012003 0.006554 0.068216 5.50773 7.98318 4.54043 0.002543 0.031033 0.017023 9.66862 0.78041 4.54822 0.003156 0.002194 0.057230 6.91987 3.96764 6.81468 -0.056817 0.002860 -0.211913 5.51702 1.55403 6.83787 -0.010659 0.021741 0.019668 4.12251 3.97432 6.88816 -0.001307 0.113091 0.045379 8.28668 1.56996 6.85593 0.007766 -0.018617 -0.022917 5.52421 6.39621 6.83140 0.019874 0.050118 -0.101332 15.21096 8.77802 6.84446 0.006771 0.001301 0.015878 13.81158 6.38810 6.83287 0.008056 0.020074 -0.035946 12.44092 8.77275 6.84351 0.002318 0.012968 -0.000186 2.73246 1.55532 6.84004 0.013752 0.016205 0.034087 12.42337 3.97364 6.84194 0.006567 0.006685 0.022447 11.05388 1.57165 6.84608 -0.005466 0.004724 0.000475 9.67396 3.97215 6.85135 0.022847 0.013156 -0.022900 9.66918 8.76778 6.84458 -0.009611 -0.000709 -0.003208 8.28944 6.37413 6.86122 0.012789 0.015423 0.040630 6.89884 8.77355 6.84269 0.003813 0.000609 0.003122 11.05138 6.37398 6.84697 -0.017779 -0.001340 -0.002849 7.54900 3.54727 9.49692 3.629387 -4.950546 -1.175674 7.54831 5.11455 9.18378 -0.129693 -1.197961 0.258865 5.36534 4.39143 9.39747 -0.268283 -0.138638 -0.322449 4.18783 5.40241 9.34177 -0.258609 0.195071 -0.139625 7.09165 4.29948 9.59104 -3.803127 5.920589 -0.588069 4.40075 4.47179 9.14874 0.185863 -0.380348 0.448212 8.72513 4.25645 11.48791 -2.371509 0.621386 1.163221 6.47979 5.50676 11.93271 0.125594 0.996821 0.167638 7.23364 4.29580 11.75846 2.789284 -1.393148 0.419590 ----------------------------------------------------------------------------------- total drift: 0.000480 0.000487 0.000816 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.5931413172 eV energy without entropy= -454.5945018028 energy(sigma->0) = -454.59359481 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.376 0.215 7.202 7.793 2 0.376 0.215 7.202 7.793 3 0.376 0.215 7.202 7.793 4 0.375 0.215 7.203 7.793 5 0.375 0.215 7.202 7.792 6 0.376 0.214 7.204 7.794 7 0.375 0.215 7.203 7.793 8 0.375 0.215 7.203 7.793 9 0.375 0.214 7.204 7.794 10 0.375 0.215 7.203 7.793 11 0.375 0.215 7.203 7.793 12 0.375 0.215 7.203 7.792 13 0.375 0.214 7.204 7.794 14 0.375 0.215 7.202 7.793 15 0.375 0.215 7.203 7.793 16 0.376 0.214 7.203 7.793 17 0.366 0.275 7.197 7.839 18 0.366 0.275 7.199 7.839 19 0.366 0.275 7.197 7.839 20 0.366 0.274 7.198 7.838 21 0.366 0.275 7.198 7.839 22 0.366 0.274 7.198 7.839 23 0.366 0.275 7.199 7.840 24 0.366 0.274 7.200 7.839 25 0.366 0.275 7.198 7.839 26 0.366 0.275 7.198 7.839 27 0.366 0.275 7.198 7.839 28 0.366 0.275 7.200 7.840 29 0.366 0.275 7.196 7.837 30 0.366 0.275 7.196 7.838 31 0.366 0.274 7.201 7.840 32 0.366 0.275 7.196 7.838 33 0.366 0.275 7.196 7.837 34 0.366 0.273 7.200 7.839 35 0.366 0.275 7.190 7.832 36 0.366 0.274 7.198 7.838 37 0.366 0.273 7.199 7.838 38 0.366 0.273 7.198 7.837 39 0.366 0.274 7.199 7.838 40 0.366 0.274 7.199 7.839 41 0.365 0.272 7.199 7.836 42 0.366 0.274 7.198 7.839 43 0.366 0.274 7.199 7.839 44 0.366 0.274 7.199 7.838 45 0.366 0.273 7.200 7.838 46 0.366 0.274 7.198 7.838 47 0.366 0.274 7.199 7.839 48 0.366 0.274 7.199 7.839 49 0.373 0.222 7.218 7.813 50 0.375 0.213 7.209 7.797 51 0.352 0.228 7.180 7.760 52 0.376 0.215 7.205 7.796 53 0.375 0.215 7.218 7.807 54 0.376 0.215 7.202 7.793 55 0.377 0.215 7.211 7.802 56 0.376 0.216 7.200 7.793 57 0.374 0.213 7.206 7.793 58 0.375 0.213 7.206 7.794 59 0.376 0.215 7.202 7.792 60 0.376 0.217 7.204 7.797 61 0.376 0.216 7.200 7.792 62 0.379 0.218 7.206 7.803 63 0.376 0.217 7.199 7.792 64 0.376 0.216 7.200 7.792 65 1.283 0.786 0.447 2.516 66 1.085 0.571 0.314 1.970 67 1.142 0.680 0.338 2.160 68 1.175 0.630 0.354 2.159 69 0.146 0.654 0.000 0.800 70 0.147 0.640 0.000 0.787 71 0.155 0.617 0.000 0.773 72 0.155 0.626 0.000 0.780 73 0.525 0.683 0.107 1.315 -------------------------------------------------- tot 29.52 21.56 462.41 513.49 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): 7030.248 User time (sec): 5800.986 System time (sec): 1229.261 Elapsed time (sec): 7035.189 Maximum memory used (kb): 218112. Average memory used (kb): N/A Minor page faults: 237201 Major page faults: 9 Voluntary context switches: 3108