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 16:52:37 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 2.80 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 2.80 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 2.80 4 0.164 0.915 0.000- 8 2.77 6 2.77 12 2.77 2 2.77 3 2.77 9 2.77 32 2.79 23 2.80 26 2.80 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 2.80 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 2.81 7 0.664 0.415 0.000- 6 2.77 14 2.77 5 2.77 13 2.77 3 2.77 1 2.77 18 2.80 29 2.80 25 2.80 8 0.164 0.165 0.000- 5 2.77 4 2.77 16 2.77 6 2.77 15 2.77 2 2.77 23 2.79 24 2.80 22 2.80 9 0.914 0.915 0.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 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- 10 2.77 15 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.80 30 2.80 17 2.80 12 0.164 0.665 0.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.80 13 0.665 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 2.80 31 2.80 14 0.414 0.415 0.000- 7 2.77 15 2.77 3 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 2.80 20 2.80 22 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 2.80 18 0.748 0.498 0.079- 36 2.76 41 2.76 44 2.76 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77 20 2.77 5 2.79 1 2.79 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 25 2.77 21 2.77 26 2.77 17 2.77 18 2.77 23 2.77 3 2.80 1 2.80 2 2.80 20 0.998 0.498 0.079- 36 2.76 34 2.76 22 2.76 24 2.77 27 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 2.80 22 0.248 0.249 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 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 2.80 24 0.998 0.249 0.079- 44 2.75 46 2.76 22 2.76 20 2.77 23 2.77 18 2.77 29 2.78 32 2.78 35 2.78 8 2.80 5 2.80 6 2.81 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 2.80 26 0.248 0.748 0.079- 47 2.76 45 2.76 43 2.76 25 2.77 19 2.77 28 2.77 32 2.77 23 2.77 27 2.77 12 2.79 3 2.79 4 2.80 27 0.248 0.498 0.079- 43 2.76 34 2.76 20 2.77 22 2.77 28 2.77 33 2.77 31 2.77 25 2.77 26 2.77 16 2.80 14 2.80 12 2.80 28 0.998 0.748 0.079- 40 2.76 47 2.76 27 2.77 20 2.77 34 2.77 26 2.77 17 2.77 30 2.78 32 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 2.80 7 2.80 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 2.78 28 2.78 9 2.79 13 2.79 11 2.80 31 0.497 0.249 0.079- 42 2.76 37 2.76 22 2.77 27 2.77 33 2.77 21 2.77 25 2.77 30 2.78 29 2.78 15 2.79 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 49 2.77 39 2.77 43 2.78 37 2.78 42 2.78 50 2.80 51 2.82 34 0.082 0.581 0.157- 35 2.76 27 2.76 20 2.76 33 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 46 2.78 44 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 41 2.77 38 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- 19 2.76 17 2.76 21 2.76 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78 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 35 2.77 33 2.77 46 2.77 37 2.78 50 2.79 57 2.79 61 2.81 40 0.832 0.831 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77 36 2.78 55 2.79 56 2.80 54 2.80 41 0.582 0.581 0.157- 25 2.76 18 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.80 60 2.81 62 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 25 2.76 49 2.77 37 2.77 48 2.77 41 2.77 44 2.77 43 2.78 33 2.78 60 2.81 52 2.82 43 0.332 0.581 0.157- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.78 33 2.78 42 2.78 49 2.78 53 2.78 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 2.80 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 2.78 41 2.78 63 2.79 61 2.80 62 2.82 46 0.081 0.081 0.156- 24 2.76 32 2.76 23 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.081 0.832 0.156- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 34 2.77 43 2.78 53 2.78 54 2.80 63 2.80 48 0.831 0.081 0.157- 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 0.417 0.413 0.234- 66 2.71 60 2.76 52 2.76 42 2.77 62 2.77 33 2.77 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 39 2.79 51 2.80 33 2.80 51 0.165 0.414 0.237- 58 2.79 55 2.79 57 2.79 50 2.80 49 2.80 53 2.80 35 2.80 33 2.82 34 2.83 52 0.666 0.163 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 2.74 54 2.76 62 2.76 47 2.78 43 2.78 34 2.79 51 2.80 55 2.80 49 2.80 54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 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 52 2.77 61 2.77 64 2.77 38 2.80 40 2.80 37 2.81 57 0.165 0.162 0.235- 63 2.75 61 2.77 59 2.77 50 2.78 35 2.79 46 2.79 58 2.79 51 2.79 39 2.79 58 0.914 0.414 0.236- 60 2.75 64 2.76 59 2.77 55 2.79 35 2.79 51 2.79 44 2.79 57 2.79 36 2.80 59 0.915 0.164 0.236- 58 2.77 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 2.76 64 2.77 59 2.77 62 2.77 52 2.77 44 2.80 41 2.81 42 2.81 61 0.416 0.913 0.236- 62 2.76 64 2.76 50 2.76 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.416 0.664 0.236- 64 2.76 61 2.76 66 2.76 53 2.76 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 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.79 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 0.501 0.366 0.326- 69 1.00 66 1.60 67 2.39 66 0.416 0.530 0.316- 69 0.96 65 1.60 67 2.31 49 2.71 62 2.76 67 0.255 0.457 0.323- 70 0.98 68 1.55 66 2.31 65 2.39 68 0.096 0.562 0.321- 70 0.97 67 1.55 69 0.409 0.453 0.329- 66 0.96 65 1.00 70 0.165 0.465 0.315- 68 0.97 67 0.98 71 0.558 0.446 0.397- 72 0.299 0.574 0.411- 73 0.436 0.445 0.406- 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) 0.664290490 0.665219070 0.000156950 0.414407400 0.915076020 0.000129280 0.414397510 0.665195640 0.000175780 0.164356200 0.915203310 0.000070130 0.914375780 0.415074600 0.000192610 0.914328090 0.165131170 0.000085820 0.664404880 0.415107850 0.000086650 0.164304390 0.165172780 0.000179770 0.914294900 0.915275270 0.000128660 0.914284650 0.665243150 0.000175970 0.664358100 0.915157710 0.000102180 0.164355670 0.665216220 0.000194560 0.664500100 0.165067330 0.000102240 0.414447090 0.415123850 0.000195190 0.414444810 0.165086160 0.000185410 0.164363350 0.415137290 0.000132640 0.747794890 0.748247490 0.078997380 0.747847760 0.498427310 0.078956080 0.497770740 0.748372670 0.079107830 0.998175290 0.498207880 0.079239560 0.497637270 0.998384070 0.078984700 0.247525930 0.248798070 0.079216940 0.247833160 0.998496910 0.078922710 0.998189480 0.248805410 0.079215930 0.497657790 0.498517320 0.078986510 0.247800660 0.748397400 0.079012150 0.247559900 0.498272010 0.079183050 0.997993060 0.747942940 0.079023170 0.747920970 0.248325850 0.078976740 0.747755340 0.998488540 0.078987870 0.497226070 0.248635400 0.079048680 0.997786960 0.998458680 0.078949950 0.330646610 0.331458130 0.156880210 0.081623290 0.581083910 0.156846420 0.082419280 0.331921180 0.157498850 0.831320080 0.581113120 0.156496770 0.581659830 0.081408490 0.156393470 0.581591800 0.831214710 0.156456870 0.331550000 0.080904680 0.156471200 0.831560490 0.831408550 0.156297260 0.581552790 0.580864740 0.156570680 0.581931870 0.330771840 0.156226020 0.331518890 0.581429320 0.156509250 0.831735570 0.330979580 0.156376770 0.331280600 0.831218320 0.156482280 0.081181870 0.081392130 0.156333810 0.081033550 0.831533800 0.156297070 0.831454210 0.081292480 0.156599320 0.417409760 0.413269790 0.234356260 0.416654230 0.161935940 0.235375790 0.164745160 0.414284630 0.237124690 0.665717770 0.163495920 0.235958530 0.165212760 0.666320270 0.235028750 0.914906300 0.914232460 0.235596650 0.913098670 0.665390830 0.235144610 0.665295370 0.913723670 0.235546890 0.165490480 0.162033590 0.235460330 0.913635180 0.413882400 0.235513750 0.915169860 0.163710060 0.235635790 0.665738360 0.413741520 0.235801080 0.415538780 0.913171550 0.235581560 0.415746150 0.663888260 0.236204660 0.165389360 0.913756960 0.235521980 0.664850220 0.663854210 0.235663540 0.500674390 0.366020810 0.326254500 0.415626290 0.529836730 0.316413690 0.254619680 0.456722250 0.323121850 0.095855850 0.562162890 0.321344150 0.408901610 0.453215090 0.328803500 0.164778420 0.465202900 0.315451500 0.557616150 0.445830690 0.396604240 0.299448210 0.574123840 0.410692950 0.435595720 0.445251800 0.405740790 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) 0.66429049 0.66521907 0.00015695 0.41440740 0.91507602 0.00012928 0.41439751 0.66519564 0.00017578 0.16435620 0.91520331 0.00007013 0.91437578 0.41507460 0.00019261 0.91432809 0.16513117 0.00008582 0.66440488 0.41510785 0.00008665 0.16430439 0.16517278 0.00017977 0.91429490 0.91527527 0.00012866 0.91428465 0.66524315 0.00017597 0.66435810 0.91515771 0.00010218 0.16435567 0.66521622 0.00019456 0.66450010 0.16506733 0.00010224 0.41444709 0.41512385 0.00019519 0.41444481 0.16508616 0.00018541 0.16436335 0.41513729 0.00013264 0.74779489 0.74824749 0.07899738 0.74784776 0.49842731 0.07895608 0.49777074 0.74837267 0.07910783 0.99817529 0.49820788 0.07923956 0.49763727 0.99838407 0.07898470 0.24752593 0.24879807 0.07921694 0.24783316 0.99849691 0.07892271 0.99818948 0.24880541 0.07921593 0.49765779 0.49851732 0.07898651 0.24780066 0.74839740 0.07901215 0.24755990 0.49827201 0.07918305 0.99799306 0.74794294 0.07902317 0.74792097 0.24832585 0.07897674 0.74775534 0.99848854 0.07898787 0.49722607 0.24863540 0.07904868 0.99778696 0.99845868 0.07894995 0.33064661 0.33145813 0.15688021 0.08162329 0.58108391 0.15684642 0.08241928 0.33192118 0.15749885 0.83132008 0.58111312 0.15649677 0.58165983 0.08140849 0.15639347 0.58159180 0.83121471 0.15645687 0.33155000 0.08090468 0.15647120 0.83156049 0.83140855 0.15629726 0.58155279 0.58086474 0.15657068 0.58193187 0.33077184 0.15622602 0.33151889 0.58142932 0.15650925 0.83173557 0.33097958 0.15637677 0.33128060 0.83121832 0.15648228 0.08118187 0.08139213 0.15633381 0.08103355 0.83153380 0.15629707 0.83145421 0.08129248 0.15659932 0.41740976 0.41326979 0.23435626 0.41665423 0.16193594 0.23537579 0.16474516 0.41428463 0.23712469 0.66571777 0.16349592 0.23595853 0.16521276 0.66632027 0.23502875 0.91490630 0.91423246 0.23559665 0.91309867 0.66539083 0.23514461 0.66529537 0.91372367 0.23554689 0.16549048 0.16203359 0.23546033 0.91363518 0.41388240 0.23551375 0.91516986 0.16371006 0.23563579 0.66573836 0.41374152 0.23580108 0.41553878 0.91317155 0.23558156 0.41574615 0.66388826 0.23620466 0.16538936 0.91375696 0.23552198 0.66485022 0.66385421 0.23566354 0.50067439 0.36602081 0.32625450 0.41562629 0.52983673 0.31641369 0.25461968 0.45672225 0.32312185 0.09585585 0.56216289 0.32134415 0.40890161 0.45321509 0.32880350 0.16477842 0.46520290 0.31545150 0.55761615 0.44583069 0.39660424 0.29944821 0.57412384 0.41069295 0.43559572 0.44525180 0.40574079 position of ions in cartesian coordinates (Angst): 11.05253045 6.38712538 0.00455978 9.66717114 8.78613608 0.00375590 8.28186218 6.38690042 0.00510683 6.89558421 8.78735826 0.00203745 12.43853767 3.98535405 0.00559578 11.05246011 1.58551301 0.00249328 9.66731971 3.98567330 0.00251739 2.73725328 1.58591253 0.00522275 15.21047822 8.78804919 0.00373788 13.82432410 6.38735659 0.00511235 12.43880231 8.78692043 0.00296858 5.50978747 6.38709802 0.00565244 8.28228836 1.58490004 0.00297032 6.89615147 3.98582692 0.00567074 5.51005484 1.58508084 0.00538661 4.12357265 3.98595597 0.00385351 12.43859922 7.18432581 2.29506433 11.05431978 4.78566816 2.29386447 9.66730049 7.18552773 2.29827317 13.82845959 4.78356129 2.30210024 11.05174634 9.58602139 2.29469595 4.12349473 2.38884382 2.30144308 8.28281877 9.58710483 2.29289499 12.44606686 2.38891430 2.30141373 8.28098766 4.78653239 2.29474853 6.89604439 7.18576518 2.29549343 5.50681759 4.78417704 2.30045849 15.21083296 7.18140166 2.29581359 9.66870659 2.38430979 2.29446469 13.82535941 9.58702446 2.29478804 6.89099337 2.38728194 2.29655472 16.59726936 9.58673776 2.29368637 5.50326725 3.18250743 4.55774830 4.12615865 5.57929855 4.55676662 2.75376265 3.18695342 4.57572128 12.43813365 5.57957901 4.54660844 6.90008803 0.78164661 4.54360733 11.05584685 7.98093863 4.54544925 4.12435260 0.77680926 4.54586557 13.82829917 7.98279979 4.54081219 9.66761189 5.57719418 4.54875570 8.28543730 3.17591799 4.53874250 6.89864085 5.58261501 4.54697101 11.05613745 3.17791262 4.54312215 8.28069171 7.98097329 4.54618747 1.35124842 0.78148953 4.54187406 5.50797663 7.98400238 4.54080667 9.66889016 0.78053274 4.54958776 6.91872041 3.96802510 6.80861432 5.51708737 1.55483389 6.83823413 4.12307906 3.97776912 6.88904389 8.28707751 1.56981209 6.85516413 5.52541019 6.39769859 6.82815178 15.21147598 8.77803661 6.84465064 13.81199391 6.38877454 6.83151779 12.44124420 8.77315144 6.84320499 2.73300140 1.55577148 6.84069022 12.42371781 3.97390709 6.84224220 11.05391487 1.57186817 6.84578775 9.67452969 3.97255443 6.85058983 9.66915731 8.76785024 6.84421224 8.28956702 6.37434756 6.86231480 6.89902098 8.77347108 6.84248130 11.05117009 6.37402063 6.84659396 7.57994466 3.51436228 9.47847974 7.54513023 5.08724686 9.19258048 5.35475966 4.38523549 9.38746870 4.17906589 5.39762768 9.33582223 7.04582617 4.35156136 9.55253433 4.40571068 4.46666276 9.16462654 8.65367430 4.28065978 11.52230928 6.50257888 5.51247118 11.93162027 7.29763699 4.27510154 11.78774808 -------------------------------------------------------------------------------------------------------- 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 4702 (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) : 0.4227596E+04 (-0.2538851E+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] -14421.210909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010527 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64169857 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401946.69033649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22209580 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00293574 eigenvalues EBANDS = 2462.27703409 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.59630089 eV energy without entropy = 4227.59923663 energy(sigma->0) = 4227.59727947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4331004E+04 (-0.3934885E+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] -14421.210909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010527 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64169857 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401946.69033649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22209580 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00201205 eigenvalues EBANDS = -1868.72773130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.40754082 eV energy without entropy = -103.40552877 energy(sigma->0) = -103.40687014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10264 total energy-change (2. order) :-0.3229731E+03 (-0.3020792E+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] -14421.210909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010527 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64169857 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401946.69033649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22209580 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01434528 eigenvalues EBANDS = -2191.71722291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.38067509 eV energy without entropy = -426.39502038 energy(sigma->0) = -426.38545685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10848 total energy-change (2. order) :-0.8548203E+01 (-0.8441209E+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] -14421.210909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010527 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64169857 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401946.69033649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22209580 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01479309 eigenvalues EBANDS = -2200.26587385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.92887822 eV energy without entropy = -434.94367131 energy(sigma->0) = -434.93380925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11288 total energy-change (2. order) :-0.2822694E+00 (-0.2815528E+00) number of electron 674.0000007 magnetization 69.8795130 augmentation part 188.3877204 magnetization 53.6147498 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem Tr[quadrupol] -14421.210909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10119E+02 rms(broyden)= 0.10119E+02 rms(prec ) = 0.10193E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64169857 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401946.69033649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.22209580 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01487430 eigenvalues EBANDS = -2200.54822447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.21114764 eV energy without entropy = -435.22602193 energy(sigma->0) = -435.21610574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9716 total energy-change (2. order) : 0.4730360E+02 (-0.1091460E+02) number of electron 674.0000008 magnetization 67.0057058 augmentation part 199.5139272 magnetization 50.7485958 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.774256 electrons x Angstroem Tr[quadrupol] -14408.599803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017538 eV added-field ion interaction 36.850849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72416E+01 rms(broyden)= 0.72410E+01 rms(prec ) = 0.77255E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9274 0.9274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.48553661 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401097.58287747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.18860713 PAW double counting = 52206.68961426 -50498.75360447 entropy T*S EENTRO = 0.01883815 eigenvalues EBANDS = -2954.25048069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.90754555 eV energy without entropy = -387.92638370 energy(sigma->0) = -387.91382494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11291 total energy-change (2. order) :-0.3950013E+03 (-0.4240341E+02) number of electron 674.0000007 magnetization 65.4143543 augmentation part 182.0817185 magnetization 46.7533835 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -6.388673 electrons x Angstroem Tr[quadrupol] -14421.656986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.194056 eV added-field ion interaction -246.885743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14801E+02 rms(broyden)= 0.14800E+02 rms(prec ) = 0.19632E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6233 1.0924 0.1541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1105.57242688 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401987.55267004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.99341617 PAW double counting = 56363.93942835 -54690.31834419 entropy T*S EENTRO = 0.01658524 eigenvalues EBANDS = -2132.85647875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -782.90881538 eV energy without entropy = -782.92540062 energy(sigma->0) = -782.91434379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10051 total energy-change (2. order) : 0.2850205E+03 (-0.1123183E+02) number of electron 674.0000008 magnetization 62.6544109 augmentation part 195.9898373 magnetization 50.1596573 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 2.270842 electrons x Angstroem Tr[quadrupol] -14425.058782 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.150861 eV added-field ion interaction 80.979728 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91325E+01 rms(broyden)= 0.91322E+01 rms(prec ) = 0.10352E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6405 1.4241 0.3329 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1434.48109270 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401713.66463800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.95971251 PAW double counting = 58425.93758337 -56777.13923269 entropy T*S EENTRO = -0.02204043 eigenvalues EBANDS = -2425.73758840 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.88828999 eV energy without entropy = -497.86624955 energy(sigma->0) = -497.88094318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) : 0.8316152E+02 (-0.7059164E+01) number of electron 674.0000008 magnetization 60.1835985 augmentation part 200.3997044 magnetization 49.2381579 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.467948 electrons x Angstroem Tr[quadrupol] -14402.875935 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006406 eV added-field ion interaction -19.479685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56428E+01 rms(broyden)= 0.56425E+01 rms(prec ) = 0.75002E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7134 1.7095 0.6420 0.3783 0.1239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.16613380 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401089.03829362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.58873697 PAW double counting = 61172.30600181 -59552.41337685 entropy T*S EENTRO = -0.01755179 eigenvalues EBANDS = -2842.61523799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.72676672 eV energy without entropy = -414.70921493 energy(sigma->0) = -414.72091612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10267 total energy-change (2. order) : 0.3479189E+02 (-0.3938030E+01) number of electron 674.0000008 magnetization 58.2761529 augmentation part 200.1716795 magnetization 42.9968846 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.911975 electrons x Angstroem Tr[quadrupol] -14427.337919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.106947 eV added-field ion interaction -56.773090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34999E+01 rms(broyden)= 0.34995E+01 rms(prec ) = 0.47887E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7081 1.8824 0.5732 0.5732 0.3850 0.1267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.77218870 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401651.65492214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.99619213 PAW double counting = 61563.02141960 -59936.21962290 entropy T*S EENTRO = 0.01485158 eigenvalues EBANDS = -2217.16180635 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.93487842 eV energy without entropy = -379.94973000 energy(sigma->0) = -379.93982895 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10364 total energy-change (2. order) :-0.1180667E+02 (-0.2228733E+01) number of electron 674.0000008 magnetization 56.6517179 augmentation part 200.2741640 magnetization 41.0842037 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.025839 electrons x Angstroem Tr[quadrupol] -14434.806458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000020 eV added-field ion interaction 0.921445 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46647E+01 rms(broyden)= 0.46641E+01 rms(prec ) = 0.61186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6811 2.1524 0.7076 0.4354 0.4354 0.1281 0.2279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.57365133 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401775.88484238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35945637 PAW double counting = 62161.29172115 -60537.89321693 entropy T*S EENTRO = -0.01883937 eigenvalues EBANDS = -2158.46630453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.74155341 eV energy without entropy = -391.72271404 energy(sigma->0) = -391.73527362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9914 total energy-change (2. order) : 0.1623806E+02 (-0.6431142E+00) number of electron 674.0000008 magnetization 55.9076573 augmentation part 200.5577559 magnetization 40.3879337 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.234392 electrons x Angstroem Tr[quadrupol] -14428.905298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001607 eV added-field ion interaction 9.757248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28295E+01 rms(broyden)= 0.28294E+01 rms(prec ) = 0.35276E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6482 1.9926 0.6664 0.6664 0.4138 0.4138 0.1276 0.2566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.40786661 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401658.96066513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42558989 PAW double counting = 62891.12925745 -61275.82927146 entropy T*S EENTRO = -0.00490827 eigenvalues EBANDS = -2258.96817952 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.50348949 eV energy without entropy = -375.49858122 energy(sigma->0) = -375.50185340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10194 total energy-change (2. order) : 0.1608326E+01 (-0.3392618E+00) number of electron 674.0000008 magnetization 54.9524435 augmentation part 201.0753464 magnetization 38.4129296 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.369192 electrons x Angstroem Tr[quadrupol] -14423.168960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003988 eV added-field ion interaction 10.962575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21610E+01 rms(broyden)= 0.21610E+01 rms(prec ) = 0.27836E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6234 2.0605 0.6177 0.6177 0.5794 0.3703 0.3703 0.1277 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.61081281 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401526.92276556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.77426065 PAW double counting = 62489.47206463 -60870.39787047 entropy T*S EENTRO = -0.00099663 eigenvalues EBANDS = -2393.72748974 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.89516336 eV energy without entropy = -373.89416673 energy(sigma->0) = -373.89483115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10285 total energy-change (2. order) :-0.9463109E+00 (-0.1701823E+00) number of electron 674.0000008 magnetization 53.4436641 augmentation part 201.0385936 magnetization 37.8917025 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.377340 electrons x Angstroem Tr[quadrupol] -14419.319382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004166 eV added-field ion interaction 14.582052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12966E+01 rms(broyden)= 0.12966E+01 rms(prec ) = 0.13683E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6338 2.1268 0.7752 0.7752 0.6012 0.3860 0.3860 0.1277 0.2944 0.2315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.23011184 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401449.81226661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.57807537 PAW double counting = 62652.41838491 -61034.68623035 entropy T*S EENTRO = -0.01448502 eigenvalues EBANDS = -2470.85188535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.84147427 eV energy without entropy = -374.82698925 energy(sigma->0) = -374.83664593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10426 total energy-change (2. order) :-0.5056410E+01 (-0.1241242E+00) number of electron 674.0000008 magnetization 51.1996981 augmentation part 201.0578164 magnetization 35.5690294 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.387969 electrons x Angstroem Tr[quadrupol] -14415.772792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004403 eV added-field ion interaction 11.520130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15745E+01 rms(broyden)= 0.15744E+01 rms(prec ) = 0.19262E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6450 2.0326 0.8767 0.8767 0.6531 0.6531 0.3812 0.3812 0.1277 0.2338 0.2338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.16795217 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401401.17216771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.21408315 PAW double counting = 62847.12570951 -61230.81026952 entropy T*S EENTRO = -0.01508012 eigenvalues EBANDS = -2516.70493273 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.89788431 eV energy without entropy = -379.88280419 energy(sigma->0) = -379.89285760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10654 total energy-change (2. order) :-0.3600801E+01 (-0.1445802E+00) number of electron 674.0000008 magnetization 49.0830543 augmentation part 200.6079697 magnetization 33.6933573 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.319660 electrons x Angstroem Tr[quadrupol] -14417.541148 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002989 eV added-field ion interaction 8.538043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13842E+01 rms(broyden)= 0.13842E+01 rms(prec ) = 0.16984E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6625 1.7239 1.3609 1.0695 0.6971 0.6971 0.3641 0.3641 0.4214 0.1277 0.2582 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.18727888 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401466.07765622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.40390104 PAW double counting = 62767.13388606 -61147.97057232 entropy T*S EENTRO = -0.01561506 eigenvalues EBANDS = -2453.45672893 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49868561 eV energy without entropy = -383.48307055 energy(sigma->0) = -383.49348059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10717 total energy-change (2. order) :-0.3530282E+01 (-0.1285890E+00) number of electron 674.0000008 magnetization 46.2723754 augmentation part 200.2751183 magnetization 30.7612181 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.231919 electrons x Angstroem Tr[quadrupol] -14419.398332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001574 eV added-field ion interaction 6.194507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99130E+00 rms(broyden)= 0.99127E+00 rms(prec ) = 0.11838E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6930 1.8711 1.8711 1.0033 0.6786 0.6786 0.6675 0.3644 0.3644 0.1277 0.2637 0.2330 0.1927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.84515925 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401521.88512404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.72777999 PAW double counting = 62673.48752482 -61052.11590021 entropy T*S EENTRO = -0.00351957 eigenvalues EBANDS = -2398.38170916 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.02896798 eV energy without entropy = -387.02544841 energy(sigma->0) = -387.02779479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10805 total energy-change (2. order) :-0.3866643E+01 (-0.1078569E+00) number of electron 674.0000008 magnetization 44.2300563 augmentation part 200.1829032 magnetization 29.4716425 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.255248 electrons x Angstroem Tr[quadrupol] -14420.032599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001906 eV added-field ion interaction 6.056060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71373E+00 rms(broyden)= 0.71371E+00 rms(prec ) = 0.82715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6953 1.9934 1.9934 1.0449 0.6653 0.6653 0.6869 0.3768 0.3768 0.4145 0.1277 0.2512 0.2512 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.70637906 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401540.64425266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.91780320 PAW double counting = 62699.48633848 -61078.17376309 entropy T*S EENTRO = -0.00429871 eigenvalues EBANDS = -2380.48063820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.89561098 eV energy without entropy = -390.89131227 energy(sigma->0) = -390.89417807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10652 total energy-change (2. order) :-0.3135131E+01 (-0.6613929E-01) number of electron 674.0000008 magnetization 40.7078713 augmentation part 200.2876056 magnetization 26.7123353 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.337029 electrons x Angstroem Tr[quadrupol] -14419.404836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003323 eV added-field ion interaction 16.040944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66480E+00 rms(broyden)= 0.66480E+00 rms(prec ) = 0.77860E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7322 2.2908 2.0599 0.9861 0.9861 0.7139 0.7139 0.5969 0.3721 0.3721 0.1277 0.3479 0.2557 0.2341 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.68984641 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401515.44112089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.58447400 PAW double counting = 62685.12504631 -61064.21238032 entropy T*S EENTRO = -0.01125519 eigenvalues EBANDS = -2416.06217309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.03074182 eV energy without entropy = -394.01948663 energy(sigma->0) = -394.02699009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11826 total energy-change (2. order) :-0.4275883E+01 (-0.1603471E+00) number of electron 674.0000008 magnetization 38.6844544 augmentation part 200.4857514 magnetization 26.2838239 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.485694 electrons x Angstroem Tr[quadrupol] -14417.754871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006901 eV added-field ion interaction 24.565835 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77218E+00 rms(broyden)= 0.77217E+00 rms(prec ) = 0.90411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7298 2.4273 2.0098 1.0925 1.0925 0.7244 0.7244 0.5196 0.5196 0.3669 0.3669 0.1277 0.2966 0.2431 0.2431 0.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.21115918 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401461.68062302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.77236823 PAW double counting = 62598.66317615 -60977.90523424 entropy T*S EENTRO = -0.01634554 eigenvalues EBANDS = -2479.64794665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.30662494 eV energy without entropy = -398.29027940 energy(sigma->0) = -398.30117642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11012 total energy-change (2. order) :-0.1744803E+01 (-0.5760108E-01) number of electron 674.0000008 magnetization 36.3992256 augmentation part 200.4949320 magnetization 24.8130659 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.542738 electrons x Angstroem Tr[quadrupol] -14417.310616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008618 eV added-field ion interaction 29.070366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79027E+00 rms(broyden)= 0.79027E+00 rms(prec ) = 0.93338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7405 2.5080 2.0966 1.2255 1.2255 0.6949 0.6949 0.6309 0.6309 0.3679 0.3679 0.1277 0.3440 0.2563 0.2563 0.1931 0.2281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.71397343 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401445.24739589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.74785254 PAW double counting = 62553.40066164 -60932.50492250 entropy T*S EENTRO = -0.01737794 eigenvalues EBANDS = -2501.44103980 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.05142757 eV energy without entropy = -400.03404963 energy(sigma->0) = -400.04563493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11311 total energy-change (2. order) :-0.1925160E+01 (-0.5449074E-01) number of electron 674.0000008 magnetization 31.5737067 augmentation part 200.4505358 magnetization 20.8340763 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.576192 electrons x Angstroem Tr[quadrupol] -14417.169695 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009713 eV added-field ion interaction 30.862217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77437E+00 rms(broyden)= 0.77437E+00 rms(prec ) = 0.91992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8324 3.5738 2.2628 1.4418 1.4418 0.6863 0.6863 0.7091 0.7091 0.5716 0.3699 0.3699 0.1277 0.3133 0.2539 0.2360 0.1923 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.50473028 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401438.80399302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.43017698 PAW double counting = 62504.49081913 -60883.35038544 entropy T*S EENTRO = -0.01500378 eigenvalues EBANDS = -2510.52975235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.97658725 eV energy without entropy = -401.96158347 energy(sigma->0) = -401.97158599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12616 total energy-change (2. order) :-0.3388554E+01 (-0.1539204E+00) number of electron 674.0000008 magnetization 26.0075365 augmentation part 200.2893440 magnetization 17.3051972 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.574612 electrons x Angstroem Tr[quadrupol] -14417.505923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009659 eV added-field ion interaction 27.348769 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73561E+00 rms(broyden)= 0.73560E+00 rms(prec ) = 0.85419E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8964 4.8702 2.3935 1.5097 1.5097 0.6949 0.6949 0.7301 0.7301 0.6356 0.3692 0.3692 0.1277 0.3460 0.2824 0.2528 0.2373 0.1911 0.1911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.99133513 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401442.29466136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.99418143 PAW double counting = 62399.41598310 -60777.75139153 entropy T*S EENTRO = -0.02455165 eigenvalues EBANDS = -2504.99285719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.36514114 eV energy without entropy = -405.34058949 energy(sigma->0) = -405.35695725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12744 total energy-change (2. order) :-0.3045306E+01 (-0.1419620E+00) number of electron 674.0000008 magnetization 25.1288828 augmentation part 200.1955784 magnetization 18.9073233 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.496974 electrons x Angstroem Tr[quadrupol] -14418.531551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007226 eV added-field ion interaction 22.170753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64486E+00 rms(broyden)= 0.64485E+00 rms(prec ) = 0.70651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8516 4.8865 2.3991 1.5122 1.5122 0.6951 0.6951 0.7311 0.7311 0.6319 0.3692 0.3692 0.3447 0.1277 0.2804 0.2527 0.2374 0.1908 0.1908 0.0233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.81575299 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401450.12639309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.58047525 PAW double counting = 62254.74259844 -60632.44528108 entropy T*S EENTRO = -0.02844302 eigenvalues EBANDS = -2493.24597781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.41044738 eV energy without entropy = -408.38200435 energy(sigma->0) = -408.40096637 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10566 total energy-change (2. order) :-0.6781894E+00 (-0.5537187E-02) number of electron 674.0000008 magnetization 25.2834251 augmentation part 200.1722800 magnetization 19.4753085 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.481776 electrons x Angstroem Tr[quadrupol] -14419.745678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006790 eV added-field ion interaction 40.179462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61444E+00 rms(broyden)= 0.61444E+00 rms(prec ) = 0.66620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8328 4.8553 2.3870 1.5037 1.5037 0.6953 0.6953 0.7289 0.7289 0.6392 0.3319 0.3691 0.3691 0.3531 0.1277 0.2804 0.2523 0.2397 0.1916 0.2014 0.2014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.82489674 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401453.04801292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.96496338 PAW double counting = 62233.00727635 -60610.60932946 entropy T*S EENTRO = -0.02806121 eigenvalues EBANDS = -2508.49719064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.08863681 eV energy without entropy = -409.06057560 energy(sigma->0) = -409.07928308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11092 total energy-change (2. order) :-0.8098663E-02 (-0.1098630E-02) number of electron 674.0000008 magnetization 25.5011908 augmentation part 200.1745930 magnetization 19.6110463 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.502520 electrons x Angstroem Tr[quadrupol] -14420.303754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007388 eV added-field ion interaction 50.905450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60393E+00 rms(broyden)= 0.60393E+00 rms(prec ) = 0.65102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8319 4.7945 2.3649 1.4846 1.4846 0.9328 0.6963 0.6963 0.7362 0.7362 0.6350 0.3688 0.3688 0.1277 0.3452 0.2950 0.2950 0.2520 0.2376 0.2376 0.1908 0.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.55028774 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401452.27067700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.94125388 PAW double counting = 62235.34218932 -60612.95283749 entropy T*S EENTRO = -0.02876366 eigenvalues EBANDS = -2519.97500922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.09673548 eV energy without entropy = -409.06797182 energy(sigma->0) = -409.08714759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10290 total energy-change (2. order) : 0.1300144E-01 (-0.2281926E-03) number of electron 674.0000008 magnetization 26.6084794 augmentation part 200.1792354 magnetization 20.6110429 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.484952 electrons x Angstroem Tr[quadrupol] -14419.379443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006880 eV added-field ion interaction 34.656704 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62232E+00 rms(broyden)= 0.62232E+00 rms(prec ) = 0.68001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8538 4.8260 2.3634 1.7496 1.4785 1.4785 0.6998 0.6998 0.7366 0.7366 0.6009 0.4417 0.4417 0.3705 0.3705 0.1277 0.3293 0.2790 0.2518 0.2373 0.1914 0.1914 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.30204932 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401450.71882383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.95429394 PAW double counting = 62238.07629251 -60615.69466405 entropy T*S EENTRO = -0.02843290 eigenvalues EBANDS = -2505.27126997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.08373403 eV energy without entropy = -409.05530113 energy(sigma->0) = -409.07425640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11945 total energy-change (2. order) : 0.3726898E+00 (-0.1540603E-02) number of electron 674.0000008 magnetization 30.7924654 augmentation part 200.1965889 magnetization 24.1846480 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.539879 electrons x Angstroem Tr[quadrupol] -14418.579348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008527 eV added-field ion interaction 30.528020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59144E+00 rms(broyden)= 0.59144E+00 rms(prec ) = 0.63234E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9326 4.7718 3.8397 2.3438 1.4575 1.4575 0.7045 0.7045 0.7082 0.7082 0.6752 0.6752 0.5851 0.3695 0.3695 0.3499 0.1277 0.2941 0.2612 0.2495 0.2365 0.1929 0.1929 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.17171885 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401443.55821728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.29107572 PAW double counting = 62251.98893930 -60629.62759910 entropy T*S EENTRO = -0.02966471 eigenvalues EBANDS = -2508.24411796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.71104423 eV energy without entropy = -408.68137952 energy(sigma->0) = -408.70115600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15942 total energy-change (2. order) : 0.3653880E+00 (-0.1344306E-01) number of electron 674.0000008 magnetization 33.4556062 augmentation part 200.2239253 magnetization 24.6456148 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.747811 electrons x Angstroem Tr[quadrupol] -14417.300885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016360 eV added-field ion interaction 37.823367 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48061E+00 rms(broyden)= 0.48060E+00 rms(prec ) = 0.49514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9552 5.0740 4.6294 2.3329 1.4456 1.4456 0.7047 0.7047 0.7358 0.7358 0.6955 0.6955 0.5690 0.3693 0.3693 0.1277 0.3298 0.3275 0.3275 0.2554 0.2554 0.2368 0.1923 0.1923 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.45923255 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401420.15923813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.85660322 PAW double counting = 62289.37121609 -60666.93249159 entropy T*S EENTRO = -0.01571543 eigenvalues EBANDS = -2539.22208390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.34565625 eV energy without entropy = -408.32994081 energy(sigma->0) = -408.34041777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14077 total energy-change (2. order) :-0.4400012E+00 (-0.4186483E-02) number of electron 674.0000008 magnetization 28.9934465 augmentation part 200.2307181 magnetization 19.2719112 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.808238 electrons x Angstroem Tr[quadrupol] -14415.632235 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019111 eV added-field ion interaction 28.822321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52760E+00 rms(broyden)= 0.52760E+00 rms(prec ) = 0.53694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8874 5.1207 2.2131 1.8929 1.8929 1.4234 1.4234 0.7009 0.7009 0.8046 0.8046 0.7130 0.7130 0.5560 0.3695 0.3695 0.4106 0.1277 0.3367 0.3108 0.2524 0.2524 0.2367 0.1925 0.1925 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1382.45543579 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401404.14983447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.57549723 PAW double counting = 62314.44269018 -60692.01644307 entropy T*S EENTRO = -0.00868204 eigenvalues EBANDS = -2546.38114204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.78565748 eV energy without entropy = -408.77697544 energy(sigma->0) = -408.78276347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15240 total energy-change (2. order) :-0.1023091E+01 (-0.1057448E-01) number of electron 674.0000008 magnetization 21.2781110 augmentation part 200.1784036 magnetization 13.2516759 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.683038 electrons x Angstroem Tr[quadrupol] -14417.869368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013649 eV added-field ion interaction 26.395519 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50980E+00 rms(broyden)= 0.50980E+00 rms(prec ) = 0.54425E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9590 5.9820 2.6625 2.6625 2.1179 1.4007 1.4007 0.9314 0.9314 0.6995 0.6995 0.7012 0.7012 0.5146 0.4743 0.3695 0.3695 0.1277 0.3440 0.3128 0.2588 0.2554 0.2366 0.2218 0.1926 0.1926 0.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1380.03409539 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401439.23931678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.43402313 PAW double counting = 62287.26253207 -60664.86024285 entropy T*S EENTRO = -0.02541675 eigenvalues EBANDS = -2508.71124346 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.80874830 eV energy without entropy = -409.78333156 energy(sigma->0) = -409.80027605 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16943 total energy-change (2. order) :-0.1761314E+01 (-0.3472318E-01) number of electron 674.0000008 magnetization 12.8107564 augmentation part 200.0532289 magnetization 8.7624538 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.408559 electrons x Angstroem Tr[quadrupol] -14421.497160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004883 eV added-field ion interaction 14.569504 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62528E+00 rms(broyden)= 0.62525E+00 rms(prec ) = 0.67451E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9993 6.8275 3.1097 3.1097 2.1470 1.3860 1.3860 1.0004 1.0004 0.6989 0.6989 0.6921 0.6921 0.5310 0.3696 0.3696 0.4045 0.1277 0.3567 0.3449 0.2858 0.2541 0.2377 0.2377 0.1925 0.1925 0.1728 0.1564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.21684565 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401498.96986659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.71004208 PAW double counting = 62232.85882718 -60610.46222706 entropy T*S EENTRO = -0.00923367 eigenvalues EBANDS = -2437.21127099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.57006246 eV energy without entropy = -411.56082879 energy(sigma->0) = -411.56698457 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16581 total energy-change (2. order) :-0.1022488E+01 (-0.2869004E-01) number of electron 674.0000008 magnetization 4.2779168 augmentation part 200.0287396 magnetization 2.3083132 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.173265 electrons x Angstroem Tr[quadrupol] -14424.790290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000878 eV added-field ion interaction 4.110913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47454E+00 rms(broyden)= 0.47452E+00 rms(prec ) = 0.57505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0647 9.3149 2.9744 2.9744 2.2004 1.4389 1.4389 0.9360 0.9360 0.6976 0.6976 0.6763 0.5842 0.5842 0.4849 0.4849 0.3696 0.3696 0.3785 0.3533 0.1277 0.3010 0.2523 0.2523 0.2365 0.1926 0.1926 0.1733 0.1876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.76226033 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401546.47165700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.83576992 PAW double counting = 62135.02095825 -60512.42821120 entropy T*S EENTRO = 0.01697408 eigenvalues EBANDS = -2379.62546549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.59255018 eV energy without entropy = -412.60952425 energy(sigma->0) = -412.59820820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17133 total energy-change (2. order) :-0.1598076E+01 (-0.4790368E-01) number of electron 674.0000008 magnetization 6.8849109 augmentation part 200.0610991 magnetization 6.5653674 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.077719 electrons x Angstroem Tr[quadrupol] -14428.009910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction -4.858440 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58220E+00 rms(broyden)= 0.58219E+00 rms(prec ) = 0.75658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0984 10.4910 2.8596 2.8596 2.0866 1.5720 1.5720 0.8703 0.8703 0.6994 0.6994 0.8331 0.8331 0.8236 0.5054 0.4633 0.4633 0.3696 0.3696 0.3844 0.1277 0.3204 0.3048 0.2368 0.2530 0.2488 0.1925 0.1925 0.1735 0.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.79360892 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401582.78168040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69292072 PAW double counting = 62022.92525411 -60400.06592187 entropy T*S EENTRO = 0.00643860 eigenvalues EBANDS = -2335.05806740 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.19062637 eV energy without entropy = -414.19706497 energy(sigma->0) = -414.19277257 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16171 total energy-change (2. order) : 0.1067084E+00 (-0.1747039E-01) number of electron 674.0000008 magnetization 2.1681043 augmentation part 200.0363571 magnetization 1.3153123 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.102258 electrons x Angstroem Tr[quadrupol] -14426.883976 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000306 eV added-field ion interaction -8.223118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41516E+00 rms(broyden)= 0.41516E+00 rms(prec ) = 0.51822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2139 13.9421 2.9760 2.9760 1.9601 1.6112 1.6112 1.1170 1.1170 0.8779 0.8779 0.6997 0.6997 0.6373 0.6373 0.5139 0.3697 0.3697 0.4340 0.4340 0.1277 0.3613 0.3027 0.2908 0.2367 0.2514 0.2500 0.1925 0.1925 0.1734 0.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.42880120 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401565.31162811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.70641663 PAW double counting = 62094.81067393 -60472.31460302 entropy T*S EENTRO = 0.00570775 eigenvalues EBANDS = -2348.70610725 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.08391793 eV energy without entropy = -414.08962569 energy(sigma->0) = -414.08582052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15902 total energy-change (2. order) :-0.6351796E+00 (-0.1675711E-01) number of electron 674.0000008 magnetization -2.6947669 augmentation part 200.0878405 magnetization -2.5483640 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.308787 electrons x Angstroem Tr[quadrupol] -14428.380212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002789 eV added-field ion interaction -16.539402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37423E+00 rms(broyden)= 0.37422E+00 rms(prec ) = 0.44616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3602 18.9262 2.7251 2.7251 1.8842 1.8842 1.7831 1.2893 1.2893 0.8327 0.8327 0.6990 0.6990 0.6717 0.6717 0.6184 0.3696 0.3696 0.4618 0.4618 0.4122 0.1277 0.3683 0.3006 0.2874 0.2368 0.2523 0.2485 0.1925 0.1925 0.1734 0.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.11003408 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401569.20557493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.91976685 PAW double counting = 62075.05926333 -60452.91867886 entropy T*S EENTRO = 0.00601040 eigenvalues EBANDS = -2335.98673935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71909752 eV energy without entropy = -414.72510792 energy(sigma->0) = -414.72110099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15406 total energy-change (2. order) :-0.1026016E+00 (-0.8973066E-02) number of electron 674.0000008 magnetization -3.5909165 augmentation part 200.1167456 magnetization -2.6315399 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.410194 electrons x Angstroem Tr[quadrupol] -14429.474917 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004922 eV added-field ion interaction -29.314194 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45829E+00 rms(broyden)= 0.45829E+00 rms(prec ) = 0.53394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3951 20.9432 2.6226 2.6226 2.0195 2.0195 1.7532 1.3616 1.3616 0.8221 0.8221 0.6989 0.6989 0.7032 0.7032 0.6596 0.3696 0.3696 0.4553 0.4553 0.3760 0.3760 0.1277 0.2976 0.2976 0.2535 0.2469 0.2381 0.2329 0.1925 0.1925 0.1734 0.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.33310888 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401581.90331232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72216159 PAW double counting = 62066.53534233 -60444.73938995 entropy T*S EENTRO = 0.00814054 eigenvalues EBANDS = -2310.07457115 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.82169912 eV energy without entropy = -414.82983966 energy(sigma->0) = -414.82441264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12522 total energy-change (2. order) :-0.3857825E-01 (-0.1740052E-02) number of electron 674.0000008 magnetization -3.0071855 augmentation part 200.1173349 magnetization -1.9544293 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.429946 electrons x Angstroem Tr[quadrupol] -14429.491466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005408 eV added-field ion interaction -34.574082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42125E+00 rms(broyden)= 0.42125E+00 rms(prec ) = 0.48213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 21.4165 2.6314 2.6314 2.0447 2.0447 1.7858 1.3946 1.3946 0.8289 0.8289 0.6988 0.6988 0.7134 0.7134 0.6454 0.4958 0.4958 0.3697 0.3697 0.3802 0.3802 0.3567 0.1277 0.3047 0.2853 0.2367 0.2518 0.2491 0.1925 0.1925 0.1734 0.1777 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.07273511 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401580.61936950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57864263 PAW double counting = 62082.22568431 -60460.62664750 entropy T*S EENTRO = 0.00934760 eigenvalues EBANDS = -2305.79749097 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.86027737 eV energy without entropy = -414.86962497 energy(sigma->0) = -414.86339324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10674 total energy-change (2. order) :-0.2475762E+00 (-0.6243192E-03) number of electron 674.0000008 magnetization -1.3583947 augmentation part 200.1099075 magnetization -0.4267135 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.419098 electrons x Angstroem Tr[quadrupol] -14429.115359 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005138 eV added-field ion interaction -34.952196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37011E+00 rms(broyden)= 0.37011E+00 rms(prec ) = 0.42160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3985 22.1208 2.7161 2.7161 1.9709 1.9279 1.9279 1.4572 1.4572 0.8998 0.8998 0.6992 0.6992 0.7950 0.7950 0.6275 0.6275 0.5594 0.4430 0.4430 0.3696 0.3696 0.1277 0.3556 0.3162 0.2933 0.2893 0.2368 0.2524 0.2483 0.1925 0.1925 0.1778 0.1734 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.69489094 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401574.02161478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.27135057 PAW double counting = 62096.86432811 -60475.34101398 entropy T*S EENTRO = 0.01074859 eigenvalues EBANDS = -2311.88336397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.10785356 eV energy without entropy = -415.11860215 energy(sigma->0) = -415.11143642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11987 total energy-change (2. order) :-0.5035851E+00 (-0.1753621E-02) number of electron 674.0000008 magnetization -0.6996517 augmentation part 200.1129330 magnetization -0.0305766 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.399183 electrons x Angstroem Tr[quadrupol] -14428.390677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004662 eV added-field ion interaction -30.909291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26721E+00 rms(broyden)= 0.26720E+00 rms(prec ) = 0.31013E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 22.3887 2.7538 2.7538 2.2929 1.7836 1.7836 1.4839 1.4839 1.0758 1.0758 0.6994 0.6994 0.7915 0.7915 0.6487 0.6487 0.5806 0.3696 0.3696 0.4520 0.4520 0.3991 0.1277 0.3652 0.3082 0.3039 0.2812 0.2367 0.2519 0.2486 0.1925 0.1925 0.1777 0.1734 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.73827257 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401554.29642118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.63206709 PAW double counting = 62121.64939200 -60500.25727371 entropy T*S EENTRO = 0.00846579 eigenvalues EBANDS = -2335.38276216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.61143867 eV energy without entropy = -415.61990445 energy(sigma->0) = -415.61426060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11148 total energy-change (2. order) :-0.3209077E+00 (-0.8361975E-03) number of electron 674.0000008 magnetization -0.3500087 augmentation part 200.1179685 magnetization 0.1712448 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.377907 electrons x Angstroem Tr[quadrupol] -14427.908399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004178 eV added-field ion interaction -29.261903 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22751E+00 rms(broyden)= 0.22751E+00 rms(prec ) = 0.27081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3779 22.4124 2.7475 2.7475 2.2157 1.9247 1.9247 1.4286 1.4286 1.1667 1.1667 0.6993 0.6993 0.7951 0.7951 0.6738 0.6738 0.6179 0.3696 0.3696 0.4552 0.4552 0.4211 0.4211 0.1277 0.3582 0.3044 0.2806 0.2806 0.2367 0.2523 0.2483 0.1925 0.1925 0.1777 0.1734 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.38614429 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401540.36214750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.20852196 PAW double counting = 62133.98512867 -60512.66996255 entropy T*S EENTRO = 0.00690610 eigenvalues EBANDS = -2350.78375826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93234634 eV energy without entropy = -415.93925244 energy(sigma->0) = -415.93464838 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10651 total energy-change (2. order) :-0.1204603E+00 (-0.4496258E-03) number of electron 674.0000008 magnetization -0.0321044 augmentation part 200.1205677 magnetization 0.3839548 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.360220 electrons x Angstroem Tr[quadrupol] -14427.473706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003796 eV added-field ion interaction -27.892350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18902E+00 rms(broyden)= 0.18901E+00 rms(prec ) = 0.22202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3625 22.3044 2.7578 2.7578 2.2592 2.0435 2.0435 1.4463 1.4463 1.1973 1.1973 0.6991 0.6991 0.8022 0.8022 0.7069 0.7069 0.6288 0.5212 0.5212 0.3696 0.3696 0.4308 0.4308 0.1277 0.3555 0.3061 0.2895 0.2895 0.2367 0.2517 0.2483 0.2595 0.1925 0.1925 0.1777 0.1734 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.75607917 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401528.57238229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.00365285 PAW double counting = 62144.88594589 -60523.64192479 entropy T*S EENTRO = 0.00595218 eigenvalues EBANDS = -2363.78695055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05280660 eV energy without entropy = -416.05875878 energy(sigma->0) = -416.05479066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.1468488E+00 (-0.4224678E-03) number of electron 674.0000008 magnetization 0.4783704 augmentation part 200.1324594 magnetization 0.8008694 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.333979 electrons x Angstroem Tr[quadrupol] -14426.976127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003263 eV added-field ion interaction -24.863994 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15901E+00 rms(broyden)= 0.15901E+00 rms(prec ) = 0.18444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3492 22.1542 2.7726 2.7726 2.3814 2.1691 2.1691 1.5203 1.5203 1.1946 1.1946 0.8122 0.8122 0.6990 0.6990 0.7445 0.7445 0.6106 0.5748 0.5748 0.3696 0.3696 0.4352 0.4352 0.1277 0.3439 0.3366 0.3043 0.3043 0.2763 0.2521 0.2484 0.2367 0.1925 0.1925 0.2044 0.1777 0.1734 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.78496824 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401513.56806120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.77530449 PAW double counting = 62150.27714491 -60529.06844233 entropy T*S EENTRO = 0.00449140 eigenvalues EBANDS = -2381.70188182 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.19965536 eV energy without entropy = -416.20414676 energy(sigma->0) = -416.20115250 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11698 total energy-change (2. order) :-0.1362221E+00 (-0.7629977E-03) number of electron 674.0000008 magnetization 0.9814186 augmentation part 200.1519722 magnetization 1.1434837 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.284655 electrons x Angstroem Tr[quadrupol] -14426.173507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002371 eV added-field ion interaction -19.493317 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11847E+00 rms(broyden)= 0.11846E+00 rms(prec ) = 0.13594E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3387 22.0018 2.7809 2.7809 2.4684 2.3268 2.3268 1.5908 1.5908 1.1841 1.1841 0.6991 0.6991 0.8157 0.8157 0.7978 0.7978 0.6264 0.6264 0.5888 0.3696 0.3696 0.4371 0.4371 0.4112 0.1277 0.3599 0.3260 0.3032 0.2812 0.2367 0.2522 0.2483 0.2669 0.1925 0.1925 0.1777 0.1734 0.1686 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.15653823 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401488.96197545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52245058 PAW double counting = 62157.03215871 -60535.85988073 entropy T*S EENTRO = 0.00312315 eigenvalues EBANDS = -2411.52511285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33587743 eV energy without entropy = -416.33900057 energy(sigma->0) = -416.33691848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11874 total energy-change (2. order) :-0.1162040E+00 (-0.8238223E-03) number of electron 674.0000008 magnetization 1.1508707 augmentation part 200.1733575 magnetization 1.1507590 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.219456 electrons x Angstroem Tr[quadrupol] -14425.146676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001409 eV added-field ion interaction -14.373657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80058E-01 rms(broyden)= 0.80056E-01 rms(prec ) = 0.91649E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3506 21.9826 2.7881 2.7881 2.8337 2.8337 2.0234 1.7440 1.7440 1.2308 1.2308 0.9484 0.9484 0.8027 0.8027 0.6992 0.6992 0.7043 0.7043 0.6062 0.5031 0.3696 0.3696 0.4392 0.4392 0.1277 0.3597 0.3597 0.3038 0.2885 0.2885 0.2367 0.2480 0.2521 0.2521 0.1925 0.1925 0.1777 0.1734 0.1688 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.27715925 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401460.58894219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.28662221 PAW double counting = 62167.08955262 -60545.97704662 entropy T*S EENTRO = 0.00208178 eigenvalues EBANDS = -2444.83832937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45208139 eV energy without entropy = -416.45416316 energy(sigma->0) = -416.45277531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12059 total energy-change (2. order) :-0.1608221E+00 (-0.8238966E-03) number of electron 674.0000008 magnetization 0.8130046 augmentation part 200.1983059 magnetization 0.7172869 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.144840 electrons x Angstroem Tr[quadrupol] -14424.036333 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000614 eV added-field ion interaction -6.461558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54865E-01 rms(broyden)= 0.54862E-01 rms(prec ) = 0.60756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 22.2756 3.2203 3.2203 2.8014 2.8014 1.9670 1.9670 1.5313 1.2921 1.2921 1.0002 1.0002 0.8076 0.8076 0.6991 0.6991 0.7183 0.7183 0.5639 0.5639 0.3696 0.3696 0.4379 0.4379 0.4643 0.1277 0.3501 0.3501 0.3046 0.2927 0.2810 0.2521 0.2367 0.2485 0.2428 0.1925 0.1925 0.1777 0.1734 0.1688 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.19005415 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401428.76805658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.02151740 PAW double counting = 62180.87130605 -60559.85612038 entropy T*S EENTRO = 0.00149059 eigenvalues EBANDS = -2484.36991564 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61290348 eV energy without entropy = -416.61439406 energy(sigma->0) = -416.61340034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11118 total energy-change (2. order) :-0.8879860E-01 (-0.3903791E-03) number of electron 674.0000008 magnetization 0.4204965 augmentation part 200.2116691 magnetization 0.3666469 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.104866 electrons x Angstroem Tr[quadrupol] -14423.334021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000322 eV added-field ion interaction -4.365344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38494E-01 rms(broyden)= 0.38493E-01 rms(prec ) = 0.41126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 22.6142 4.5948 2.8099 2.8099 2.7985 2.1416 2.1416 1.4173 1.3354 1.3354 1.0133 1.0133 0.8211 0.8211 0.6991 0.6991 0.7407 0.7407 0.6763 0.6763 0.4987 0.3696 0.3696 0.4397 0.4397 0.3668 0.3668 0.1277 0.3043 0.3043 0.2923 0.2776 0.2521 0.2367 0.2484 0.2433 0.1925 0.1925 0.1777 0.1734 0.1688 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.28656017 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401411.44434536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88307483 PAW double counting = 62190.07486834 -60569.15400405 entropy T*S EENTRO = 0.00147095 eigenvalues EBANDS = -2503.64614792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70170208 eV energy without entropy = -416.70317303 energy(sigma->0) = -416.70219240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11814 total energy-change (2. order) :-0.6981446E-01 (-0.6491420E-03) number of electron 674.0000008 magnetization 0.2366590 augmentation part 200.2295157 magnetization 0.2407270 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.054513 electrons x Angstroem Tr[quadrupol] -14422.397693 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000087 eV added-field ion interaction -1.943980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34068E-01 rms(broyden)= 0.34066E-01 rms(prec ) = 0.35618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3930 22.7478 5.4725 2.8107 2.8107 2.7481 2.1991 2.1991 1.3655 1.3655 1.3448 1.0690 1.0690 0.6991 0.6991 0.8200 0.8200 0.7312 0.7312 0.7459 0.7459 0.5043 0.5043 0.3696 0.3696 0.4400 0.4400 0.3644 0.3644 0.1277 0.3088 0.3019 0.2857 0.2752 0.2521 0.2484 0.2367 0.2404 0.1925 0.1925 0.1777 0.1734 0.1688 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.70815811 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401389.43024154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.76345392 PAW double counting = 62198.04055558 -60577.20291083 entropy T*S EENTRO = 0.00131515 eigenvalues EBANDS = -2527.94866787 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77151654 eV energy without entropy = -416.77283169 energy(sigma->0) = -416.77195492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11345 total energy-change (2. order) :-0.3449020E-01 (-0.3666650E-03) number of electron 674.0000008 magnetization 0.2909244 augmentation part 200.2362534 magnetization 0.3181775 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.018994 electrons x Angstroem Tr[quadrupol] -14421.723589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.507319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31550E-01 rms(broyden)= 0.31549E-01 rms(prec ) = 0.33169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 22.7378 6.8261 2.8046 2.8046 2.8026 2.2920 2.2920 1.3973 1.3973 1.3341 1.3341 1.0258 1.0258 0.8167 0.8167 0.6991 0.6991 0.7317 0.7317 0.6433 0.6433 0.5283 0.4385 0.4385 0.3696 0.3696 0.3731 0.3687 0.1277 0.3274 0.3052 0.2857 0.2857 0.2657 0.2521 0.2484 0.2367 0.2401 0.1925 0.1925 0.1777 0.1734 0.1688 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14489564 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401374.82729848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70609154 PAW double counting = 62204.29092159 -60583.49762061 entropy T*S EENTRO = 0.00124944 eigenvalues EBANDS = -2543.92106680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80600673 eV energy without entropy = -416.80725617 energy(sigma->0) = -416.80642321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12567 total energy-change (2. order) :-0.1017230E+00 (-0.8958060E-03) number of electron 674.0000008 magnetization -0.1255481 augmentation part 200.2394332 magnetization -0.1378220 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.035969 electrons x Angstroem Tr[quadrupol] -14420.547216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction 2.570501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31706E-01 rms(broyden)= 0.31704E-01 rms(prec ) = 0.33348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4044 23.4190 4.1444 2.7540 2.7540 2.8601 2.2745 1.6694 1.6694 1.2102 1.2102 0.8013 0.8013 0.8378 0.8378 0.7791 0.7791 0.5921 0.5921 0.5272 0.4568 0.4568 0.1086 0.3480 0.3480 0.3642 0.3444 0.1652 0.1690 0.1720 0.1765 0.1931 0.1921 0.3104 0.2981 0.2981 0.2799 0.2401 0.2401 0.2489 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.22268840 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401351.62200024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58527497 PAW double counting = 62215.00497182 -60594.24550522 entropy T*S EENTRO = 0.00081298 eigenvalues EBANDS = -2570.15079342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90772977 eV energy without entropy = -416.90854275 energy(sigma->0) = -416.90800076 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11476 total energy-change (2. order) :-0.2277827E-01 (-0.3469433E-03) number of electron 674.0000008 magnetization 0.2045182 augmentation part 200.2282532 magnetization 0.2885945 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.020613 electrons x Angstroem Tr[quadrupol] -14420.766732 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction 0.981073 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32168E-01 rms(broyden)= 0.32167E-01 rms(prec ) = 0.42228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4267 22.9832 6.0837 2.7415 2.7415 2.9878 1.9036 1.9036 1.7925 1.2318 1.2318 0.9569 0.9569 0.7998 0.7998 0.7859 0.7859 0.6149 0.6149 0.5613 0.4572 0.4572 0.1128 0.3483 0.3483 0.3961 0.3382 0.3382 0.1652 0.1690 0.1717 0.1765 0.1933 0.1919 0.3076 0.2974 0.2974 0.2768 0.2399 0.2399 0.2493 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.63328590 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401359.87814484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61725614 PAW double counting = 62201.91160508 -60581.04764778 entropy T*S EENTRO = 0.00158894 eigenvalues EBANDS = -2560.46527242 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93050804 eV energy without entropy = -416.93209698 energy(sigma->0) = -416.93103769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11740 total energy-change (2. order) :-0.7484794E-01 (-0.4011550E-03) number of electron 674.0000008 magnetization 0.2220027 augmentation part 200.2160204 magnetization 0.2140620 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.035827 electrons x Angstroem Tr[quadrupol] -14420.286294 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000038 eV added-field ion interaction 1.384512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20881E-01 rms(broyden)= 0.20880E-01 rms(prec ) = 0.26882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4503 22.8952 7.5807 2.7563 2.7563 2.9085 1.9912 1.9912 1.8289 1.3419 1.3419 0.9895 0.9895 0.8007 0.8007 0.7918 0.7918 0.6395 0.6395 0.5459 0.5459 0.4659 0.4659 0.1181 0.3433 0.3433 0.3640 0.1652 0.1689 0.1725 0.1765 0.1918 0.1935 0.3358 0.3358 0.3032 0.2972 0.2972 0.2399 0.2399 0.2494 0.2439 0.2750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.03670030 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401352.96121594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.55266664 PAW double counting = 62204.04998898 -60583.13827105 entropy T*S EENTRO = 0.00114131 eigenvalues EBANDS = -2567.84318716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00535598 eV energy without entropy = -417.00649729 energy(sigma->0) = -417.00573642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10990 total energy-change (2. order) :-0.3478912E-01 (-0.1218810E-03) number of electron 674.0000008 magnetization 0.1679770 augmentation part 200.2127715 magnetization 0.1431578 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.030735 electrons x Angstroem Tr[quadrupol] -14420.130783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction 1.004315 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14214E-01 rms(broyden)= 0.14213E-01 rms(prec ) = 0.15562E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4632 23.0047 8.5614 2.7563 2.7563 2.8373 2.1898 2.1898 1.7638 1.4156 1.4156 1.0274 1.0274 0.8010 0.8010 0.7746 0.7746 0.6837 0.6140 0.5689 0.5689 0.4720 0.4720 0.3525 0.3525 0.1237 0.3893 0.3608 0.3368 0.1652 0.1695 0.1695 0.1766 0.1934 0.1920 0.3188 0.3059 0.2941 0.2941 0.2746 0.2494 0.2398 0.2398 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.65651312 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401350.60806526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.51323675 PAW double counting = 62202.22996187 -60581.30094252 entropy T*S EENTRO = 0.00115866 eigenvalues EBANDS = -2569.82882867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04014510 eV energy without entropy = -417.04130377 energy(sigma->0) = -417.04053132 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4210425E-01 (-0.9012879E-04) number of electron 674.0000008 magnetization 0.1389418 augmentation part 200.2143101 magnetization 0.1146506 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.022669 electrons x Angstroem Tr[quadrupol] -14420.044334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction 0.673106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10867E-01 rms(broyden)= 0.10866E-01 rms(prec ) = 0.12802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 22.9507 9.2452 2.7619 2.7619 2.8359 2.3025 2.3025 1.7295 1.4476 1.4476 1.0667 1.0667 0.8014 0.8014 0.7423 0.7423 0.7735 0.6205 0.6205 0.5745 0.5745 0.4637 0.4637 0.1283 0.3364 0.3364 0.3648 0.3648 0.1653 0.1673 0.1767 0.1688 0.1934 0.1919 0.3419 0.2398 0.2398 0.2436 0.2495 0.3066 0.2994 0.2994 0.2904 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.32531626 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401348.85647044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46116506 PAW double counting = 62199.20495912 -60578.26838169 entropy T*S EENTRO = 0.00111951 eigenvalues EBANDS = -2571.24677813 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08224936 eV energy without entropy = -417.08336887 energy(sigma->0) = -417.08262253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.3484765E-01 (-0.4575309E-04) number of electron 674.0000008 magnetization 0.1230370 augmentation part 200.2150198 magnetization 0.1009963 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.019092 electrons x Angstroem Tr[quadrupol] -14419.998907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction 1.250465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83907E-02 rms(broyden)= 0.83904E-02 rms(prec ) = 0.10248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 19.2796 8.0176 2.7053 2.7053 2.6273 1.9289 1.8048 1.4728 1.2240 1.2240 0.7523 0.7523 0.7918 0.7918 0.6304 0.6304 0.6422 0.6422 0.5695 0.4595 0.4595 0.0946 0.3626 0.3626 0.3442 0.1651 0.1687 0.1760 0.1925 0.2064 0.2064 0.3199 0.3024 0.2853 0.2853 0.2860 0.2711 0.2459 0.2459 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.90267949 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401348.09387680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.42508497 PAW double counting = 62198.59170665 -60577.65870733 entropy T*S EENTRO = 0.00118605 eigenvalues EBANDS = -2572.58199098 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.11709700 eV energy without entropy = -417.11828305 energy(sigma->0) = -417.11749235 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10949 total energy-change (2. order) :-0.2793638E-01 (-0.2973331E-04) number of electron 674.0000008 magnetization 0.0267771 augmentation part 200.2139522 magnetization 0.0066023 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.008086 electrons x Angstroem Tr[quadrupol] -14419.991704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.674365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11237E-01 rms(broyden)= 0.11236E-01 rms(prec ) = 0.15691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3840 19.7028 8.4117 2.7019 2.7019 2.6270 1.8593 1.8593 1.6706 1.2383 1.2383 1.1274 0.8926 0.6443 0.6443 0.7362 0.7362 0.6141 0.6141 0.5973 0.5973 0.0947 0.4348 0.3759 0.3759 0.3651 0.1651 0.1686 0.1760 0.1925 0.2066 0.2066 0.3187 0.3165 0.2989 0.2845 0.2845 0.2766 0.2556 0.2460 0.2460 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.32658812 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401348.65519120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.39959366 PAW double counting = 62199.14825024 -60578.22521294 entropy T*S EENTRO = 0.00123518 eigenvalues EBANDS = -2571.43711739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.14503338 eV energy without entropy = -417.14626856 energy(sigma->0) = -417.14544511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) :-0.2687366E-01 (-0.2206383E-04) number of electron 674.0000008 magnetization -0.0342897 augmentation part 200.2150156 magnetization -0.0368159 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.001743 electrons x Angstroem Tr[quadrupol] -14420.015431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.098573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71276E-02 rms(broyden)= 0.71274E-02 rms(prec ) = 0.98750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 20.0856 8.7510 2.6918 2.6918 2.6326 1.9727 1.9727 1.8096 1.3903 1.2391 1.2391 0.6593 0.6593 0.7990 0.7990 0.6092 0.6092 0.6739 0.6739 0.6249 0.5037 0.0904 0.4275 0.3643 0.3643 0.3659 0.1651 0.1686 0.1760 0.1921 0.2090 0.2090 0.3187 0.3087 0.2996 0.2855 0.2855 0.2740 0.2497 0.2445 0.2445 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.75079864 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401349.42684006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37343569 PAW double counting = 62198.74204216 -60577.83272976 entropy T*S EENTRO = 0.00129967 eigenvalues EBANDS = -2570.07673432 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.17190704 eV energy without entropy = -417.17320671 energy(sigma->0) = -417.17234026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9628 total energy-change (2. order) :-0.1196196E-01 (-0.1083390E-04) number of electron 674.0000008 magnetization -0.0105304 augmentation part 200.2153230 magnetization -0.0020671 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.006749 electrons x Angstroem Tr[quadrupol] -14420.047054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.502477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71334E-02 rms(broyden)= 0.71332E-02 rms(prec ) = 0.95303E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 20.0415 9.0566 2.7132 2.7132 2.6293 2.2415 1.8523 1.8523 1.5259 1.2301 1.2301 0.8357 0.8357 0.6348 0.6348 0.7304 0.7304 0.6649 0.6649 0.6252 0.5378 0.0904 0.4223 0.3772 0.3772 0.3708 0.3411 0.1651 0.1686 0.1761 0.1922 0.2089 0.2089 0.3190 0.3004 0.2950 0.2867 0.2867 0.2728 0.2492 0.2429 0.2429 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.14974671 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401350.59108270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36245327 PAW double counting = 62198.19179145 -60577.29049588 entropy T*S EENTRO = 0.00132592 eigenvalues EBANDS = -2568.30442873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18386900 eV energy without entropy = -417.18519492 energy(sigma->0) = -417.18431098 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8830 total energy-change (2. order) :-0.5149468E-02 (-0.7361469E-05) number of electron 674.0000008 magnetization 0.0136628 augmentation part 200.2145720 magnetization 0.0164215 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.013220 electrons x Angstroem Tr[quadrupol] -14420.078764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -1.102572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52420E-02 rms(broyden)= 0.52418E-02 rms(prec ) = 0.72459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3930 19.9464 9.2870 2.7061 2.7061 2.7267 2.6512 1.7930 1.7930 1.5374 1.2504 1.2504 1.0125 1.0125 0.6481 0.6481 0.7669 0.7669 0.6899 0.5804 0.5804 0.6215 0.5376 0.0906 0.4222 0.3626 0.3626 0.3705 0.1651 0.1686 0.1760 0.1921 0.2092 0.2092 0.3182 0.3175 0.3016 0.2912 0.2866 0.2866 0.2728 0.2468 0.2434 0.2434 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.54964880 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401351.90150745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36020955 PAW double counting = 62198.06631779 -60577.16639891 entropy T*S EENTRO = 0.00129638 eigenvalues EBANDS = -2566.39540558 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18901847 eV energy without entropy = -417.19031485 energy(sigma->0) = -417.18945060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8335 total energy-change (2. order) :-0.2094949E-02 (-0.4993662E-05) number of electron 674.0000008 magnetization 0.0116080 augmentation part 200.2139362 magnetization 0.0090086 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.018632 electrons x Angstroem Tr[quadrupol] -14420.126801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -1.609472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36648E-02 rms(broyden)= 0.36645E-02 rms(prec ) = 0.48279E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2020 13.4502 6.6454 2.9938 2.2007 2.2007 2.1485 2.1485 1.6107 1.2651 1.2651 0.9164 0.9164 0.9123 0.6119 0.6119 0.6505 0.6505 0.5240 0.5240 0.4750 0.4750 0.0693 0.3939 0.3939 0.3451 0.3451 0.1652 0.1686 0.1764 0.1934 0.2055 0.3192 0.2936 0.2936 0.2780 0.2723 0.2357 0.2475 0.2440 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.04274330 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401353.39382918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36163861 PAW double counting = 62198.00805894 -60577.10875135 entropy T*S EENTRO = 0.00127302 eigenvalues EBANDS = -2564.39906771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19111342 eV energy without entropy = -417.19238644 energy(sigma->0) = -417.19153776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7389 total energy-change (2. order) :-0.9175882E-03 (-0.2338136E-05) number of electron 674.0000008 magnetization -0.0017249 augmentation part 200.2135960 magnetization -0.0038832 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.023035 electrons x Angstroem Tr[quadrupol] -14420.203052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction -1.440001 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25326E-02 rms(broyden)= 0.25323E-02 rms(prec ) = 0.34261E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2154 13.4617 6.9670 3.3260 2.2207 2.2207 2.1996 2.1996 1.6101 1.3035 1.3035 1.1404 0.9283 0.9283 0.6080 0.6080 0.6748 0.6134 0.6134 0.5192 0.5192 0.5211 0.5211 0.0684 0.3924 0.3521 0.3521 0.3435 0.1652 0.1686 0.1937 0.1763 0.2045 0.3100 0.2925 0.2925 0.2356 0.2417 0.2476 0.2442 0.2731 0.2697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.21220938 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401354.65256106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36346283 PAW double counting = 62197.86704349 -60576.96849354 entropy T*S EENTRO = 0.00128009 eigenvalues EBANDS = -2563.31179314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19203101 eV energy without entropy = -417.19331109 energy(sigma->0) = -417.19245770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7215 total energy-change (2. order) :-0.7950082E-03 (-0.2079848E-05) number of electron 674.0000008 magnetization 0.0115261 augmentation part 200.2139924 magnetization 0.0123594 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.026540 electrons x Angstroem Tr[quadrupol] -14420.236261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction -1.659133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24961E-02 rms(broyden)= 0.24959E-02 rms(prec ) = 0.33881E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2248 13.3505 7.7968 3.4104 2.1630 2.1630 2.2239 2.2239 1.6090 1.6090 1.2960 1.2960 0.9136 0.9136 0.6085 0.6085 0.7238 0.6445 0.6445 0.5082 0.5082 0.5261 0.5261 0.0689 0.4061 0.3619 0.3619 0.3500 0.1652 0.1686 0.1762 0.1937 0.2046 0.3221 0.3045 0.2919 0.2919 0.2725 0.2653 0.2351 0.2415 0.2467 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.99307152 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401355.38233043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36355739 PAW double counting = 62197.58035352 -60576.68199609 entropy T*S EENTRO = 0.00128891 eigenvalues EBANDS = -2562.36359179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19282602 eV energy without entropy = -417.19411493 energy(sigma->0) = -417.19325565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7189 total energy-change (2. order) :-0.7027157E-03 (-0.1866574E-05) number of electron 674.0000008 magnetization 0.0194971 augmentation part 200.2140596 magnetization 0.0174431 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.028173 electrons x Angstroem Tr[quadrupol] -14420.254174 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -1.677120 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16851E-02 rms(broyden)= 0.16848E-02 rms(prec ) = 0.22195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2366 13.1895 8.8054 3.4452 2.1350 2.1350 2.2409 2.2409 1.7547 1.7547 1.2902 1.2902 0.9290 0.9290 0.6066 0.6066 0.6991 0.6991 0.6206 0.6206 0.5456 0.5456 0.4955 0.4955 0.0710 0.3925 0.3525 0.3500 0.3500 0.1652 0.1686 0.1762 0.1937 0.2021 0.3119 0.2927 0.2927 0.2812 0.2357 0.2547 0.2412 0.2487 0.2447 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.97508222 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401355.72894647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36354359 PAW double counting = 62197.51955382 -60576.61928802 entropy T*S EENTRO = 0.00129629 eigenvalues EBANDS = -2562.00159111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19352873 eV energy without entropy = -417.19482502 energy(sigma->0) = -417.19396083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6424 total energy-change (2. order) :-0.3055770E-03 (-0.7936736E-06) number of electron 674.0000008 magnetization 0.0119950 augmentation part 200.2140304 magnetization 0.0078977 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.028552 electrons x Angstroem Tr[quadrupol] -14420.268761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000024 eV added-field ion interaction -1.529322 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12273E-02 rms(broyden)= 0.12269E-02 rms(prec ) = 0.13844E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2310 13.2133 9.1421 3.4394 2.0613 2.0613 2.2576 2.2576 1.8422 1.6975 1.3334 1.3334 0.9432 0.9432 0.6295 0.6295 0.8081 0.8081 0.6340 0.6340 0.5531 0.5299 0.4841 0.4841 0.0714 0.4009 0.3683 0.3525 0.3525 0.3392 0.1652 0.1686 0.1762 0.1916 0.1959 0.3108 0.2969 0.2895 0.2776 0.2714 0.2358 0.2499 0.2400 0.2451 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.12287968 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401355.88402526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36350661 PAW double counting = 62197.42960558 -60576.52716584 entropy T*S EENTRO = 0.00129767 eigenvalues EBANDS = -2561.99675370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19383431 eV energy without entropy = -417.19513198 energy(sigma->0) = -417.19426687 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5388 total energy-change (2. order) :-0.1209358E-03 (-0.3030257E-06) number of electron 674.0000008 magnetization -0.0002145 augmentation part 200.2140807 magnetization -0.0028656 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.029035 electrons x Angstroem Tr[quadrupol] -14420.277609 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -1.555166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73896E-03 rms(broyden)= 0.73838E-03 rms(prec ) = 0.87636E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1324 11.2741 6.6117 2.8825 1.5238 1.5238 2.1515 1.7053 1.7053 1.6625 1.6625 0.8816 0.8816 0.8479 0.6567 0.6567 0.6621 0.6621 0.6822 0.0618 0.5734 0.5331 0.5331 0.3863 0.3863 0.3755 0.3755 0.1652 0.1686 0.1774 0.1989 0.3267 0.3025 0.3025 0.2836 0.2741 0.2701 0.2342 0.2391 0.2480 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.09703480 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401356.06084515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36342435 PAW double counting = 62197.26208386 -60576.35837952 entropy T*S EENTRO = 0.00129625 eigenvalues EBANDS = -2561.79539079 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19395525 eV energy without entropy = -417.19525150 energy(sigma->0) = -417.19438733 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5466 total energy-change (2. order) :-0.8331326E-04 (-0.2405224E-06) number of electron 674.0000008 magnetization -0.0000534 augmentation part 200.2140666 magnetization 0.0000476 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.029823 electrons x Angstroem Tr[quadrupol] -14420.290737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -1.597412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57681E-03 rms(broyden)= 0.57607E-03 rms(prec ) = 0.73364E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1300 11.2509 6.7682 2.8831 2.2482 1.4823 1.4823 1.8250 1.8250 1.7048 1.7048 0.8908 0.8908 0.7957 0.7957 0.6534 0.6534 0.6465 0.6465 0.0520 0.5888 0.5219 0.5219 0.5397 0.4393 0.1652 0.1685 0.1767 0.1970 0.3675 0.3578 0.3578 0.3252 0.3035 0.3035 0.2836 0.2746 0.2700 0.2336 0.2394 0.2477 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.05478709 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401356.31843810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36359159 PAW double counting = 62197.18697661 -60576.28300813 entropy T*S EENTRO = 0.00129641 eigenvalues EBANDS = -2561.49606498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19403856 eV energy without entropy = -417.19533497 energy(sigma->0) = -417.19447070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3734 total energy-change (2. order) :-0.9710066E-04 (-0.1362126E-06) number of electron 674.0000008 magnetization 0.0010045 augmentation part 200.2140703 magnetization 0.0011886 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.030214 electrons x Angstroem Tr[quadrupol] -14420.296162 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -1.618316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42898E-03 rms(broyden)= 0.42800E-03 rms(prec ) = 0.54881E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1329 11.3119 6.7676 2.8783 1.5479 1.5479 2.2958 1.9876 1.9876 1.7329 1.7329 0.9097 0.9097 0.8764 0.8764 0.6477 0.6477 0.6860 0.6443 0.6443 0.0495 0.5994 0.5361 0.5361 0.4272 0.1652 0.1686 0.1767 0.1969 0.3639 0.3639 0.3599 0.3254 0.3079 0.3079 0.2282 0.2866 0.2751 0.2751 0.2654 0.2393 0.2458 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.03388255 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401356.43879771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36366248 PAW double counting = 62197.19760508 -60576.29351553 entropy T*S EENTRO = 0.00130116 eigenvalues EBANDS = -2561.35509464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19413566 eV energy without entropy = -417.19543682 energy(sigma->0) = -417.19456938 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3672 total energy-change (2. order) :-0.6900064E-04 (-0.1048884E-06) number of electron 674.0000008 magnetization 0.0016946 augmentation part 200.2140698 magnetization 0.0016804 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.030402 electrons x Angstroem Tr[quadrupol] -14420.299450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -1.628398 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26890E-03 rms(broyden)= 0.26732E-03 rms(prec ) = 0.31315E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1338 11.4520 6.7898 2.9145 2.3298 2.3298 1.4882 1.4882 1.9276 1.9276 1.6851 1.0461 0.9189 0.9189 0.8292 0.8292 0.6409 0.6409 0.6414 0.6414 0.0510 0.6097 0.5504 0.5160 0.4248 0.4248 0.3720 0.3720 0.1652 0.1685 0.1767 0.1910 0.2002 0.3493 0.3248 0.3036 0.3036 0.2858 0.2737 0.2707 0.2390 0.2475 0.2475 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.02379991 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401356.51473671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36371889 PAW double counting = 62197.21430297 -60576.31010138 entropy T*S EENTRO = 0.00129850 eigenvalues EBANDS = -2561.26930779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19420466 eV energy without entropy = -417.19550316 energy(sigma->0) = -417.19463749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3642 total energy-change (2. order) :-0.4957047E-04 (-0.9807297E-07) number of electron 674.0000008 magnetization -0.0001613 augmentation part 200.2140387 magnetization -0.0003388 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.030645 electrons x Angstroem Tr[quadrupol] -14420.297711 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -1.732865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15815E-03 rms(broyden)= 0.15547E-03 rms(prec ) = 0.18155E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1405 11.5772 6.8127 2.8732 2.7536 2.7536 1.4145 1.4145 1.8777 1.8777 1.6633 1.1121 0.9684 0.9684 0.8491 0.8491 0.6392 0.6392 0.6392 0.6392 0.0508 0.6090 0.6090 0.5416 0.5416 0.4235 0.1651 0.1686 0.1742 0.1785 0.1950 0.3779 0.3779 0.3695 0.3457 0.3235 0.3026 0.3026 0.2831 0.2750 0.2705 0.2392 0.2429 0.2476 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.91933278 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401356.58939132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36382534 PAW double counting = 62197.20520543 -60576.30081137 entropy T*S EENTRO = 0.00129990 eigenvalues EBANDS = -2561.09053593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19425423 eV energy without entropy = -417.19555413 energy(sigma->0) = -417.19468753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3069 total energy-change (2. order) :-0.3287557E-04 (-0.4528676E-07) number of electron 674.0000008 magnetization -0.0004306 augmentation part 200.2140405 magnetization -0.0002106 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.030801 electrons x Angstroem Tr[quadrupol] -14420.294648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -1.833570 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13375E-03 rms(broyden)= 0.13058E-03 rms(prec ) = 0.17685E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1362 11.2724 6.4417 2.8710 2.7448 2.2162 1.8318 1.8318 1.3639 1.2010 0.7248 0.7248 0.9497 0.9177 0.9177 0.7430 0.7430 0.7204 0.5953 0.5953 0.0790 0.4967 0.4967 0.4340 0.4056 0.1653 0.1684 0.1783 0.1754 0.3616 0.3272 0.3181 0.3111 0.3111 0.2904 0.2759 0.2708 0.2369 0.2497 0.2422 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.81862774 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401356.62825847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36383676 PAW double counting = 62197.17992934 -60576.27551862 entropy T*S EENTRO = 0.00129969 eigenvalues EBANDS = -2560.95102448 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19428711 eV energy without entropy = -417.19558680 energy(sigma->0) = -417.19472034 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3333 total energy-change (2. order) :-0.2499955E-04 (-0.6193461E-07) number of electron 674.0000008 magnetization -0.0008101 augmentation part 200.2140387 magnetization -0.0005264 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.030957 electrons x Angstroem Tr[quadrupol] -14420.297190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -1.842834 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11997E-03 rms(broyden)= 0.11642E-03 rms(prec ) = 0.14114E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1422 11.2731 6.8561 3.0105 2.6760 2.4349 1.8346 1.8346 1.4343 1.2871 0.7590 0.7590 0.9606 0.9606 0.8847 0.7452 0.7452 0.7329 0.0484 0.5954 0.5954 0.5414 0.4972 0.4972 0.4054 0.1652 0.1684 0.1754 0.1784 0.3820 0.3432 0.3253 0.3112 0.3112 0.2990 0.2796 0.2780 0.2706 0.2494 0.2462 0.2417 0.2369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.80936376 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401356.68923161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36389638 PAW double counting = 62197.16740410 -60576.26298397 entropy T*S EENTRO = 0.00129976 eigenvalues EBANDS = -2560.88088148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19431211 eV energy without entropy = -417.19561187 energy(sigma->0) = -417.19474536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2380 total energy-change (2. order) :-0.9622694E-05 (-0.6750890E-08) number of electron 674.0000008 magnetization -0.0008101 augmentation part 200.2140387 magnetization -0.0005264 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.030457 electrons x Angstroem Tr[quadrupol] -14420.347820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -0.813498 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.83869997 Ewald energy TEWEN = 351470.34618763 -Hartree energ DENC = -401356.68298038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36386760 PAW double counting = 62197.16476199 -60576.26043359 entropy T*S EENTRO = 0.00130206 eigenvalues EBANDS = -2561.91636031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19432173 eV energy without entropy = -417.19562378 energy(sigma->0) = -417.19475575 -------------------------------------------------------------------------------------------------------- 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 -73.8825 2 -73.8811 3 -73.8854 4 -73.8763 5 -73.8791 6 -73.8614 7 -73.8795 8 -73.8765 9 -73.8694 10 -73.8763 11 -73.8804 12 -73.8802 13 -73.8670 14 -73.8769 15 -73.8767 16 -73.8623 17 -74.4036 18 -74.3942 19 -74.4043 20 -74.3912 21 -74.3985 22 -74.3938 23 -74.3925 24 -74.3793 25 -74.3992 26 -74.4031 27 -74.3915 28 -74.3844 29 -74.4126 30 -74.4081 31 -74.3759 32 -74.4088 33 -74.3983 34 -74.3756 35 -74.4267 36 -74.3965 37 -74.3869 38 -74.3952 39 -74.3926 40 -74.3941 41 -74.3904 42 -74.4004 43 -74.3943 44 -74.3890 45 -74.3852 46 -74.3960 47 -74.3964 48 -74.3859 49 -73.9526 50 -73.8555 51 -74.0867 52 -73.8666 53 -73.8610 54 -73.8878 55 -73.8688 56 -73.9004 57 -73.8617 58 -73.8684 59 -73.8842 60 -73.8896 61 -73.8989 62 -73.8658 63 -73.9064 64 -73.8976 65 -41.1421 66 -41.3892 67 -40.1036 68 -40.5011 69 -77.8476 70 -76.8905 71 -76.6678 72 -75.9888 73 -94.6100 E-fermi : -0.2214 XC(G=0): -5.1484 alpha+bet : -5.3850 Fermi energy: -0.2214221384 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8070 1.00000 2 -22.3808 1.00000 3 -21.3882 1.00000 4 -20.7593 1.00000 5 -10.5985 1.00000 6 -9.9944 1.00000 7 -9.8357 1.00000 8 -9.3837 1.00000 9 -8.4707 1.00000 10 -8.0078 1.00000 11 -7.9985 1.00000 12 -7.9968 1.00000 13 -7.9950 1.00000 14 -7.9932 1.00000 15 -7.9895 1.00000 16 -7.7196 1.00000 17 -7.3527 1.00000 18 -7.3069 1.00000 19 -7.0763 1.00000 20 -7.0659 1.00000 21 -7.0623 1.00000 22 -6.9560 1.00000 23 -6.9244 1.00000 24 -6.9212 1.00000 25 -6.9197 1.00000 26 -6.9053 1.00000 27 -6.9029 1.00000 28 -6.8984 1.00000 29 -6.8960 1.00000 30 -6.8943 1.00000 31 -6.7687 1.00000 32 -6.5991 1.00000 33 -6.4646 1.00000 34 -6.4595 1.00000 35 -6.4577 1.00000 36 -6.4319 1.00000 37 -6.1781 1.00000 38 -6.1578 1.00000 39 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.69148 E6 (eV) : -19.9224 E8 (eV) : -17.7691 % 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 387113.34818386248.96050************ -302.77286 154.17313 183.74710 Hartree397269.79865396606.63811************ -161.51392 114.07714 192.87709 E(xc) -2991.37665 -2992.00809 -3011.08225 -0.56621 0.17220 -0.07632 Local ************************802222.63853 439.72130 -261.62870 -379.63418 n-local 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-.170E+01 -.612E-04 0.122E-04 -.542E-02 ----------------------------------------------------------------------------------------------- -.190E+02 0.398E+01 0.361E+01 0.441E-12 0.398E-12 -.359E-10 0.190E+02 -.398E+01 -.489E+01 -.932E-03 0.163E-03 0.129E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05253 6.38713 0.00456 -0.005430 0.004419 -0.036100 9.66717 8.78614 0.00376 -0.000877 -0.003453 -0.045354 8.28186 6.38690 0.00511 0.002420 0.006434 -0.031116 6.89558 8.78736 0.00204 -0.001425 0.001553 -0.049270 12.43854 3.98535 0.00560 0.004377 -0.001442 -0.019504 11.05246 1.58551 0.00249 0.001494 0.005157 -0.035666 9.66732 3.98567 0.00252 0.000913 -0.000708 -0.044378 2.73725 1.58591 0.00522 0.001466 0.009379 -0.020739 15.21048 8.78805 0.00374 -0.001468 0.001427 -0.039664 13.82432 6.38736 0.00511 -0.005045 0.000208 -0.026796 12.43880 8.78692 0.00297 -0.001003 0.000646 -0.042587 5.50979 6.38710 0.00565 0.001808 0.002221 -0.024009 8.28229 1.58490 0.00297 0.000255 0.001206 -0.037072 6.89615 3.98583 0.00567 -0.002645 0.001318 -0.027258 5.51005 1.58508 0.00539 -0.004896 -0.000682 -0.024457 4.12357 3.98596 0.00385 -0.004883 0.000131 -0.027587 12.43860 7.18433 2.29506 0.000522 -0.006675 -0.026695 11.05432 4.78567 2.29386 0.003431 -0.006787 -0.027006 9.66730 7.18553 2.29827 0.001613 -0.004873 -0.014116 13.82846 4.78356 2.30210 -0.001360 -0.011606 -0.009668 11.05175 9.58602 2.29470 0.000580 -0.002434 -0.027767 4.12349 2.38884 2.30144 0.006587 0.002146 0.010489 8.28282 9.58710 2.29289 0.004069 0.002567 -0.035517 12.44607 2.38891 2.30141 0.028375 0.007961 0.004827 8.28099 4.78653 2.29475 -0.000773 -0.009303 -0.030476 6.89604 7.18577 2.29549 0.004328 -0.007668 -0.022123 5.50682 4.78418 2.30046 0.009273 -0.006450 -0.037189 15.21083 7.18140 2.29581 -0.004144 -0.002945 -0.044752 9.66871 2.38431 2.29446 0.003017 0.005502 -0.014520 13.82536 9.58702 2.29479 -0.005697 -0.001442 -0.025687 6.89099 2.38728 2.29655 -0.007795 -0.000915 -0.031616 16.59727 9.58674 2.29369 0.011239 0.006382 -0.034682 5.50327 3.18251 4.55775 0.002923 0.000240 0.047946 4.12616 5.57930 4.55677 0.001597 0.015501 0.027039 2.75376 3.18695 4.57572 0.015091 0.007039 0.108476 12.43813 5.57958 4.54661 -0.011266 -0.005008 0.045012 6.90009 0.78165 4.54361 -0.003838 0.000502 0.053461 11.05585 7.98094 4.54545 0.003258 0.004619 0.041119 4.12435 0.77681 4.54587 -0.003719 -0.005635 0.057718 13.82830 7.98280 4.54081 -0.001056 0.018151 0.028357 9.66761 5.57719 4.54876 -0.003088 -0.002630 0.055244 8.28544 3.17592 4.53874 -0.001498 -0.010037 0.028252 6.89864 5.58262 4.54697 0.026083 0.010895 0.001662 11.05614 3.17791 4.54312 0.015256 -0.003907 0.042006 8.28069 7.98097 4.54619 -0.004465 0.003815 0.041586 1.35125 0.78149 4.54187 0.012651 0.009866 0.050891 5.50798 7.98400 4.54081 0.002224 0.032823 -0.000586 9.66889 0.78053 4.54959 0.005723 0.004142 0.037421 6.91872 3.96803 6.80861 -0.045033 -0.007513 -0.166930 5.51709 1.55483 6.83823 -0.018011 0.013312 0.027608 4.12308 3.97777 6.88904 -0.012495 0.091942 0.097250 8.28708 1.56981 6.85516 0.006342 -0.014635 0.011744 5.52541 6.39770 6.82815 0.001376 0.046256 -0.083365 15.21148 8.77804 6.84465 0.004988 0.005935 0.022570 13.81199 6.38877 6.83152 0.008168 0.018592 -0.013687 12.44124 8.77315 6.84320 -0.000477 0.011538 0.011292 2.73300 1.55577 6.84069 0.014696 0.019157 0.043080 12.42372 3.97391 6.84224 0.008878 0.006935 0.033922 11.05391 1.57187 6.84579 -0.000939 0.003886 0.011982 9.67453 3.97255 6.85059 0.018353 0.012287 0.002274 9.66916 8.76785 6.84421 -0.006753 0.002940 0.010482 8.28957 6.37435 6.86231 0.036314 0.040177 -0.019500 6.89902 8.77347 6.84248 0.006600 0.007112 0.014749 11.05117 6.37402 6.84659 -0.014636 0.002182 0.011432 7.57994 3.51436 9.47848 -0.169406 0.777177 -0.515423 7.54513 5.08725 9.19258 0.936136 0.915428 -0.616150 5.35476 4.38524 9.38747 0.559262 -0.059760 -0.059830 4.17907 5.39763 9.33582 -0.164661 0.179918 -0.088805 7.04583 4.35156 9.55253 -0.777475 -2.075082 -0.156137 4.40571 4.46666 9.16463 -0.852389 -0.387327 0.069611 8.65367 4.28066 11.52231 4.833668 0.480919 -0.330750 6.50258 5.51247 11.93162 1.139825 -0.857833 0.108498 7.29764 4.27510 11.78775 -5.606536 0.694805 1.806532 ----------------------------------------------------------------------------------- total drift: 0.000333 0.000390 0.009801 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.8858008931 eV energy without entropy= -454.8871029497 energy(sigma->0) = -454.88623491 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.792 2 0.375 0.215 7.202 7.792 3 0.375 0.215 7.202 7.792 4 0.375 0.214 7.203 7.793 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.204 7.794 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.203 7.792 9 0.375 0.214 7.204 7.793 10 0.375 0.214 7.203 7.792 11 0.375 0.214 7.203 7.792 12 0.375 0.214 7.203 7.792 13 0.375 0.214 7.204 7.793 14 0.375 0.214 7.202 7.792 15 0.375 0.214 7.203 7.792 16 0.376 0.214 7.203 7.792 17 0.366 0.275 7.197 7.838 18 0.366 0.274 7.198 7.838 19 0.366 0.274 7.197 7.838 20 0.366 0.274 7.198 7.838 21 0.366 0.274 7.198 7.838 22 0.366 0.274 7.198 7.838 23 0.366 0.274 7.199 7.839 24 0.365 0.273 7.200 7.839 25 0.366 0.274 7.198 7.838 26 0.366 0.275 7.198 7.838 27 0.366 0.274 7.198 7.838 28 0.366 0.274 7.200 7.840 29 0.366 0.275 7.196 7.837 30 0.366 0.274 7.196 7.837 31 0.365 0.274 7.201 7.840 32 0.366 0.275 7.196 7.837 33 0.366 0.275 7.196 7.837 34 0.366 0.274 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 7.198 7.838 40 0.366 0.274 7.199 7.839 41 0.365 0.273 7.199 7.836 42 0.367 0.275 7.198 7.839 43 0.366 0.275 7.199 7.840 44 0.366 0.274 7.199 7.838 45 0.365 0.273 7.200 7.838 46 0.366 0.274 7.198 7.838 47 0.366 0.275 7.199 7.840 48 0.366 0.274 7.199 7.839 49 0.373 0.223 7.217 7.812 50 0.375 0.213 7.209 7.797 51 0.352 0.227 7.180 7.759 52 0.376 0.216 7.205 7.797 53 0.375 0.215 7.218 7.808 54 0.376 0.216 7.202 7.793 55 0.377 0.215 7.211 7.803 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 7.201 7.792 60 0.377 0.218 7.204 7.798 61 0.376 0.216 7.200 7.792 62 0.378 0.218 7.207 7.803 63 0.376 0.217 7.199 7.793 64 0.377 0.216 7.200 7.793 65 1.133 0.597 0.339 2.068 66 1.176 0.667 0.371 2.214 67 1.171 0.726 0.359 2.255 68 1.175 0.630 0.354 2.159 69 0.147 0.646 0.000 0.793 70 0.147 0.642 0.000 0.789 71 0.154 0.636 0.000 0.790 72 0.155 0.621 0.000 0.776 73 0.520 0.702 0.126 1.348 -------------------------------------------------- tot 29.48 21.53 462.40 513.41 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): 6637.281 User time (sec): 5106.427 System time (sec): 1530.854 Elapsed time (sec): 6641.811 Maximum memory used (kb): 217372. Average memory used (kb): N/A Minor page faults: 197677 Major page faults: 0 Voluntary context switches: 3566