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 01:39:43 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.664 0.665 0.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79 19 2.79 2 0.414 0.915 0.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79 19 2.79 3 0.414 0.665 0.000- 2 2.77 1 2.77 14 2.77 7 2.77 4 2.77 12 2.77 25 2.79 26 2.79 19 2.79 4 0.164 0.915 0.000- 8 2.77 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 32 2.79 23 2.79 26 2.79 5 0.914 0.415 0.000- 7 2.77 8 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.79 24 2.79 20 2.79 6 0.914 0.165 0.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79 24 2.80 7 0.664 0.415 0.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 18 2.79 29 2.79 25 2.79 8 0.164 0.165 0.000- 4 2.77 5 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.79 22 2.79 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 2.79 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 2.79 11 0.664 0.915 0.000- 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 2 2.77 21 2.79 30 2.79 17 2.79 12 0.164 0.665 0.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.79 26 2.79 27 2.79 13 0.664 0.165 0.000- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 30 2.79 29 2.79 31 2.79 14 0.414 0.415 0.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79 27 2.79 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 2.79 16 0.164 0.415 0.000- 8 2.77 5 2.77 12 2.77 15 2.77 14 2.77 10 2.77 27 2.79 22 2.79 20 2.79 17 0.748 0.748 0.079- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.79 1 2.79 11 2.79 18 0.748 0.498 0.079- 36 2.76 41 2.76 44 2.76 17 2.77 19 2.77 24 2.77 29 2.77 25 2.77 20 2.77 5 2.79 1 2.79 7 2.79 19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 25 2.77 21 2.77 17 2.77 26 2.77 18 2.77 23 2.77 3 2.79 1 2.79 2 2.79 20 0.998 0.498 0.079- 36 2.76 27 2.77 22 2.77 34 2.77 24 2.77 28 2.77 17 2.77 18 2.77 35 2.78 16 2.79 5 2.79 10 2.79 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 2 2.79 15 2.79 11 2.79 22 0.248 0.249 0.079- 33 2.76 39 2.76 24 2.77 20 2.77 27 2.77 31 2.77 35 2.77 23 2.77 21 2.77 16 2.79 8 2.79 15 2.79 23 0.248 0.998 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 32 2.77 26 2.77 22 2.77 8 2.79 2 2.79 4 2.79 24 0.998 0.249 0.079- 44 2.75 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.78 32 2.78 35 2.78 8 2.79 5 2.79 6 2.80 25 0.498 0.499 0.079- 43 2.76 41 2.76 42 2.76 26 2.77 19 2.77 31 2.77 18 2.77 27 2.77 29 2.77 14 2.79 3 2.79 7 2.79 26 0.248 0.748 0.079- 47 2.76 45 2.76 43 2.77 25 2.77 19 2.77 32 2.77 28 2.77 23 2.77 27 2.77 12 2.79 3 2.79 4 2.79 27 0.248 0.498 0.079- 43 2.76 34 2.77 20 2.77 22 2.77 28 2.77 31 2.77 33 2.77 25 2.77 26 2.77 16 2.79 12 2.79 14 2.79 28 0.998 0.748 0.079- 40 2.76 47 2.76 27 2.77 20 2.77 26 2.77 17 2.77 32 2.77 30 2.77 34 2.78 12 2.79 10 2.79 9 2.79 29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78 31 2.78 6 2.79 13 2.79 7 2.79 30 0.748 0.998 0.079- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77 28 2.77 9 2.79 13 2.79 11 2.79 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 2.77 29 2.78 15 2.79 14 2.79 13 2.79 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 2.77 24 2.78 9 2.79 4 2.79 6 2.79 33 0.331 0.331 0.157- 35 2.75 34 2.76 22 2.76 27 2.77 31 2.77 39 2.77 43 2.78 37 2.78 49 2.78 42 2.78 50 2.80 51 2.82 34 0.082 0.581 0.157- 35 2.76 33 2.76 27 2.77 20 2.77 43 2.77 47 2.77 36 2.77 40 2.77 28 2.78 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 36 2.77 39 2.77 20 2.78 44 2.78 46 2.78 24 2.78 58 2.79 57 2.80 51 2.81 36 0.831 0.581 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77 40 2.78 55 2.79 64 2.80 58 2.80 37 0.582 0.081 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.81 52 2.81 38 0.582 0.831 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.77 41 2.78 61 2.80 56 2.80 64 2.81 39 0.332 0.081 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 35 2.77 46 2.77 37 2.78 50 2.79 57 2.80 61 2.81 40 0.832 0.831 0.156- 28 2.76 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 54 2.80 56 2.80 41 0.582 0.581 0.156- 25 2.76 18 2.76 19 2.77 43 2.77 42 2.77 36 2.77 44 2.77 45 2.77 38 2.78 64 2.80 62 2.81 60 2.81 42 0.582 0.331 0.156- 29 2.75 31 2.76 25 2.76 48 2.77 37 2.77 44 2.77 41 2.77 49 2.77 43 2.78 33 2.78 60 2.81 52 2.82 43 0.331 0.581 0.156- 25 2.76 27 2.76 26 2.77 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78 42 2.78 49 2.79 53 2.79 62 2.81 44 0.832 0.331 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77 35 2.78 58 2.79 60 2.81 59 2.81 45 0.331 0.831 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 41 2.77 38 2.77 63 2.80 61 2.80 62 2.82 46 0.081 0.081 0.156- 32 2.76 24 2.76 23 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77 35 2.78 57 2.79 59 2.80 63 2.81 47 0.081 0.831 0.156- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.77 34 2.77 53 2.79 54 2.80 63 2.80 48 0.831 0.081 0.157- 32 2.76 30 2.76 42 2.77 29 2.77 37 2.77 46 2.77 47 2.77 44 2.77 40 2.77 59 2.80 54 2.80 52 2.80 49 0.418 0.413 0.235- 66 2.70 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.79 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 51 2.79 49 2.79 39 2.79 33 2.80 51 0.165 0.414 0.237- 58 2.79 57 2.79 55 2.79 50 2.79 49 2.80 53 2.80 35 2.81 33 2.82 34 2.83 52 0.666 0.164 0.236- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81 42 2.82 53 0.165 0.666 0.235- 63 2.75 54 2.76 62 2.77 47 2.79 43 2.79 34 2.79 55 2.80 51 2.80 49 2.80 54 0.915 0.914 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 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 2.78 36 2.79 51 2.79 34 2.79 40 2.79 53 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.80 37 2.81 57 0.166 0.162 0.235- 63 2.75 59 2.77 61 2.77 50 2.78 51 2.79 58 2.79 46 2.79 35 2.80 39 2.80 58 0.914 0.414 0.235- 60 2.75 64 2.76 59 2.76 55 2.78 51 2.79 35 2.79 57 2.79 44 2.79 36 2.80 59 0.915 0.164 0.236- 58 2.76 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80 44 2.81 60 0.666 0.414 0.236- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 44 2.81 41 2.81 42 2.81 61 0.416 0.913 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80 39 2.81 62 0.416 0.664 0.236- 66 2.75 64 2.76 61 2.76 53 2.77 49 2.77 60 2.77 63 2.77 41 2.81 43 2.81 45 2.82 63 0.165 0.914 0.236- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 47 2.80 46 2.81 64 0.665 0.664 0.236- 55 2.76 62 2.76 61 2.76 58 2.76 60 2.77 56 2.77 41 2.80 36 2.80 38 2.81 65 0.497 0.367 0.327- 69 0.93 66 1.63 67 2.36 66 0.414 0.533 0.316- 69 1.02 65 1.63 67 2.31 49 2.70 62 2.75 67 0.255 0.458 0.324- 70 1.00 68 1.54 66 2.31 65 2.36 68 0.097 0.562 0.322- 70 0.97 67 1.54 69 0.416 0.450 0.332- 65 0.93 66 1.02 70 0.164 0.465 0.315- 68 0.97 67 1.00 71 0.567 0.442 0.395- 72 0.296 0.574 0.411- 73 0.426 0.449 0.403- 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) 0.664358240 0.665196980 0.000332130 0.414416900 0.915117980 0.000316860 0.414420860 0.665177310 0.000341970 0.164394170 0.915196380 0.000276810 0.914391860 0.415107830 0.000344250 0.914369070 0.165134800 0.000280640 0.664419760 0.415132610 0.000287030 0.164361770 0.165151000 0.000336720 0.914347540 0.915247260 0.000312500 0.914345740 0.665224140 0.000338020 0.664392890 0.915162290 0.000296250 0.164385230 0.665201950 0.000348710 0.664493460 0.165096690 0.000294230 0.414459510 0.415137840 0.000349440 0.414457410 0.165113410 0.000343330 0.164402000 0.415148700 0.000309650 0.747784460 0.748340210 0.078899390 0.747807140 0.498474740 0.078872670 0.497774840 0.748420470 0.078966110 0.998057160 0.498324120 0.079060080 0.497686110 0.998420900 0.078889020 0.247599170 0.248711620 0.079032830 0.247826090 0.998483520 0.078856110 0.998030550 0.248697410 0.079031900 0.497686640 0.498540340 0.078891870 0.247786650 0.748444690 0.078902160 0.247609270 0.498358220 0.079036690 0.997935520 0.748117680 0.078928200 0.747886180 0.248367010 0.078877570 0.747772200 0.998498470 0.078892110 0.497412390 0.248594000 0.078939500 0.997778610 0.998461600 0.078868550 0.330657840 0.331477080 0.156799340 0.081733800 0.580939810 0.156855390 0.082277420 0.331865520 0.157267450 0.831355490 0.581156130 0.156396300 0.581703120 0.081395790 0.156276720 0.581619560 0.831198730 0.156366460 0.331566490 0.080931450 0.156361190 0.831601300 0.831361480 0.156216050 0.581571680 0.580904590 0.156458940 0.581957100 0.330825040 0.156129490 0.331450120 0.581477170 0.156449680 0.831740180 0.330986590 0.156274700 0.331338570 0.831207950 0.156391360 0.081176430 0.081391960 0.156225260 0.081110630 0.831435850 0.156254040 0.831481710 0.081298780 0.156504600 0.417624510 0.413231530 0.234634700 0.416783810 0.161805330 0.235336850 0.165019710 0.413643960 0.237093410 0.665719260 0.163506330 0.235963820 0.165164580 0.666065240 0.235226750 0.914860830 0.914275120 0.235578560 0.913157470 0.665303070 0.235227840 0.665329190 0.913694740 0.235558800 0.165501010 0.161977910 0.235408190 0.913639730 0.413874680 0.235486070 0.915230940 0.163707920 0.235647710 0.665759310 0.413708130 0.235822380 0.415593990 0.913190250 0.235596070 0.415823890 0.663924200 0.236111180 0.165404530 0.913829130 0.235526430 0.664926210 0.663882230 0.235680070 0.497496340 0.366590900 0.327065800 0.413589930 0.532922920 0.316136140 0.254879690 0.457505810 0.323626350 0.096787510 0.561852450 0.321676820 0.415946310 0.449770060 0.332395610 0.164240200 0.465156350 0.314525490 0.566961940 0.441963460 0.394565750 0.295595330 0.573864950 0.411225320 0.425937130 0.449416700 0.403384970 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) 0.66435824 0.66519698 0.00033213 0.41441690 0.91511798 0.00031686 0.41442086 0.66517731 0.00034197 0.16439417 0.91519638 0.00027681 0.91439186 0.41510783 0.00034425 0.91436907 0.16513480 0.00028064 0.66441976 0.41513261 0.00028703 0.16436177 0.16515100 0.00033672 0.91434754 0.91524726 0.00031250 0.91434574 0.66522414 0.00033802 0.66439289 0.91516229 0.00029625 0.16438523 0.66520195 0.00034871 0.66449346 0.16509669 0.00029423 0.41445951 0.41513784 0.00034944 0.41445741 0.16511341 0.00034333 0.16440200 0.41514870 0.00030965 0.74778446 0.74834021 0.07889939 0.74780714 0.49847474 0.07887267 0.49777484 0.74842047 0.07896611 0.99805716 0.49832412 0.07906008 0.49768611 0.99842090 0.07888902 0.24759917 0.24871162 0.07903283 0.24782609 0.99848352 0.07885611 0.99803055 0.24869741 0.07903190 0.49768664 0.49854034 0.07889187 0.24778665 0.74844469 0.07890216 0.24760927 0.49835822 0.07903669 0.99793552 0.74811768 0.07892820 0.74788618 0.24836701 0.07887757 0.74777220 0.99849847 0.07889211 0.49741239 0.24859400 0.07893950 0.99777861 0.99846160 0.07886855 0.33065784 0.33147708 0.15679934 0.08173380 0.58093981 0.15685539 0.08227742 0.33186552 0.15726745 0.83135549 0.58115613 0.15639630 0.58170312 0.08139579 0.15627672 0.58161956 0.83119873 0.15636646 0.33156649 0.08093145 0.15636119 0.83160130 0.83136148 0.15621605 0.58157168 0.58090459 0.15645894 0.58195710 0.33082504 0.15612949 0.33145012 0.58147717 0.15644968 0.83174018 0.33098659 0.15627470 0.33133857 0.83120795 0.15639136 0.08117643 0.08139196 0.15622526 0.08111063 0.83143585 0.15625404 0.83148171 0.08129878 0.15650460 0.41762451 0.41323153 0.23463470 0.41678381 0.16180533 0.23533685 0.16501971 0.41364396 0.23709341 0.66571926 0.16350633 0.23596382 0.16516458 0.66606524 0.23522675 0.91486083 0.91427512 0.23557856 0.91315747 0.66530307 0.23522784 0.66532919 0.91369474 0.23555880 0.16550101 0.16197791 0.23540819 0.91363973 0.41387468 0.23548607 0.91523094 0.16370792 0.23564771 0.66575931 0.41370813 0.23582238 0.41559399 0.91319025 0.23559607 0.41582389 0.66392420 0.23611118 0.16540453 0.91382913 0.23552643 0.66492621 0.66388223 0.23568007 0.49749634 0.36659090 0.32706580 0.41358993 0.53292292 0.31613614 0.25487969 0.45750581 0.32362635 0.09678751 0.56185245 0.32167682 0.41594631 0.44977006 0.33239561 0.16424020 0.46515635 0.31452549 0.56696194 0.44196346 0.39456575 0.29559533 0.57386495 0.41122532 0.42593713 0.44941670 0.40338497 position of ions in cartesian coordinates (Angst): 11.05315913 6.38691328 0.00964918 9.66750907 8.78653896 0.00920555 8.28201944 6.38672442 0.00993505 6.89596676 8.78729172 0.00804200 12.43890016 3.98567311 0.01000129 11.05293457 1.58554786 0.00815327 9.66762194 3.98591103 0.00833891 2.73776871 1.58570340 0.00978253 15.21090656 8.78778025 0.00907888 13.82489601 6.38717406 0.00982030 12.43921341 8.78696441 0.00860678 5.51003610 6.38696100 0.01013087 8.28237750 1.58518194 0.00854809 6.89636673 3.98596125 0.01015207 5.51034559 1.58534248 0.00997456 4.12406441 3.98606552 0.00899608 12.43899757 7.18521607 2.29221748 11.05413236 4.78612356 2.29144120 9.66761092 7.18598668 2.29415586 13.82779426 4.78467738 2.29688592 11.05249199 9.58637501 2.29191621 4.12382750 2.38801377 2.29609424 8.28266616 9.58697626 2.29096010 12.44370613 2.38787733 2.29606722 8.28143513 4.78675342 2.29199901 6.89615121 7.18621923 2.29229796 5.50784285 4.78500479 2.29620638 15.21116369 7.18307944 2.29305448 9.66854905 2.38470499 2.29158356 13.82560138 9.58711980 2.29200598 6.89282958 2.38688444 2.29338278 16.59719297 9.58676580 2.29132151 5.50349681 3.18268938 4.55539883 4.12658505 5.57791496 4.55702722 2.75188132 3.18641900 4.56899855 12.43876466 5.57999197 4.54368954 6.90049758 0.78152467 4.54021546 11.05606604 7.98078519 4.54282262 4.12468382 0.77706630 4.54266951 13.82849070 7.98234784 4.53845285 9.66804222 5.57757680 4.54550939 8.28601193 3.17642880 4.53593807 6.89814366 5.58307445 4.54524036 11.05622742 3.17797992 4.54015677 8.28127693 7.98087372 4.54354603 1.35118717 0.78148790 4.53872042 5.50828823 7.98306191 4.53955655 9.66922997 0.78059323 4.54683592 6.92088923 3.96765774 6.81670368 5.51779998 1.55357983 6.83710283 4.12257145 3.97161770 6.88813513 8.28715174 1.56991204 6.85531782 5.52346228 6.39524991 6.83390416 15.21120835 8.77844621 6.84412508 13.81215933 6.38793191 6.83393582 12.44145879 8.77287367 6.84355101 2.73280948 1.55523686 6.83917543 12.42372546 3.97383297 6.84143803 11.05458020 1.57184762 6.84613406 9.67457686 3.97223383 6.85120864 9.66987308 8.76802979 6.84463379 8.29062814 6.37469264 6.85959898 6.89958924 8.77416402 6.84261058 11.05216791 6.37428966 6.84707419 7.54787021 3.51983602 9.50204996 7.53966145 5.11687903 9.18451699 5.36198599 4.39275887 9.40212564 4.18767421 5.39464697 9.34548710 7.10483270 4.31848378 9.65689379 4.39948544 4.46621581 9.13772372 8.73585234 4.24352843 11.46308623 6.45842724 5.50998544 11.94708690 7.21364108 4.31509098 11.71930583 -------------------------------------------------------------------------------------------------------- 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 4707 (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) : 0.4224378E+04 (-0.2538629E+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 268, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14409.396307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010590 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163523 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -402135.11325884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05980312 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00124174 eigenvalues EBANDS = 2465.80049981 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4224.37801609 eV energy without entropy = 4224.37677436 energy(sigma->0) = 4224.37760218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4328248E+04 (-0.3933967E+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 268, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14409.396307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010590 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163523 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -402135.11325884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05980312 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00213701 eigenvalues EBANDS = -1862.44794719 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.86953564 eV energy without entropy = -103.87167265 energy(sigma->0) = -103.87024797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3219076E+03 (-0.3013130E+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 268, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14409.396307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010590 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163523 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -402135.11325884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05980312 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01041633 eigenvalues EBANDS = -2184.36380251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.77711163 eV energy without entropy = -425.78752796 energy(sigma->0) = -425.78058374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.8573519E+01 (-0.8419953E+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 268, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14409.396307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010590 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163523 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -402135.11325884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05980312 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01295472 eigenvalues EBANDS = -2192.93986019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.35063092 eV energy without entropy = -434.36358564 energy(sigma->0) = -434.35494916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.2890857E+00 (-0.2883440E+00) number of electron 674.0000009 magnetization 69.8741083 augmentation part 188.4050147 magnetization 53.7081404 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.000142 electrons x Angstroem Tr[quadrupol] -14409.396307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99579E+01 rms(broyden)= 0.99575E+01 rms(prec ) = 0.10031E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64163523 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -402135.11325884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05980312 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01328759 eigenvalues EBANDS = -2193.22927874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.63971661 eV energy without entropy = -434.65300420 energy(sigma->0) = -434.64414580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.4738282E+02 (-0.1069301E+02) number of electron 674.0000009 magnetization 67.2249172 augmentation part 199.6210494 magnetization 50.4303604 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.754227 electrons x Angstroem Tr[quadrupol] -14397.401381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016642 eV added-field ion interaction 38.157553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72902E+01 rms(broyden)= 0.72894E+01 rms(prec ) = 0.78154E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8769 0.8769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1391.79313607 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401297.47568103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.23875740 PAW double counting = 52069.75778875 -50361.73990736 entropy T*S EENTRO = 0.01350394 eigenvalues EBANDS = -2936.98066493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.25689582 eV energy without entropy = -387.27039976 energy(sigma->0) = -387.26139714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11322 total energy-change (2. order) :-0.4054533E+03 (-0.4229835E+02) number of electron 674.0000008 magnetization 65.7258732 augmentation part 181.3895488 magnetization 46.3605374 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -6.652432 electrons x Angstroem Tr[quadrupol] -14399.941676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.294685 eV added-field ion interaction -475.495824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14845E+02 rms(broyden)= 0.14844E+02 rms(prec ) = 0.19929E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5945 1.0396 0.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 876.86171690 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -402203.94532790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.49456150 PAW double counting = 55837.46831626 -54161.10499630 entropy T*S EENTRO = -0.00362480 eigenvalues EBANDS = -1879.61704479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -792.71022781 eV energy without entropy = -792.70660301 energy(sigma->0) = -792.70901954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10030 total energy-change (2. order) : 0.2975782E+03 (-0.1151733E+02) number of electron 674.0000009 magnetization 62.7767442 augmentation part 196.0311569 magnetization 50.8504875 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 2.323445 electrons x Angstroem Tr[quadrupol] -14414.620219 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.157931 eV added-field ion interaction 124.479139 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89642E+01 rms(broyden)= 0.89638E+01 rms(prec ) = 0.10163E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6293 1.3948 0.3438 0.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1477.97343294 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401903.97345585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.15390482 PAW double counting = 57736.40456455 -56084.04100781 entropy T*S EENTRO = -0.01300958 eigenvalues EBANDS = -2458.77263718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.13203677 eV energy without entropy = -495.11902719 energy(sigma->0) = -495.12770024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) : 0.8961026E+02 (-0.6883917E+01) number of electron 674.0000009 magnetization 60.3735876 augmentation part 200.8047844 magnetization 47.8853711 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.076378 electrons x Angstroem Tr[quadrupol] -14388.583157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000171 eV added-field ion interaction -4.319844 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53334E+01 rms(broyden)= 0.53331E+01 rms(prec ) = 0.69299E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7078 1.7427 0.5831 0.3860 0.1193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.33221033 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401247.76963787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.04336912 PAW double counting = 60616.45859075 -58995.63073888 entropy T*S EENTRO = -0.00925867 eigenvalues EBANDS = -2870.08248556 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.52177944 eV energy without entropy = -405.51252077 energy(sigma->0) = -405.51869322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) : 0.1751499E+02 (-0.3935409E+01) number of electron 674.0000009 magnetization 58.7456797 augmentation part 200.2966338 magnetization 43.7215949 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.852120 electrons x Angstroem Tr[quadrupol] -14410.418070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.100356 eV added-field ion interaction -71.597655 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40563E+01 rms(broyden)= 0.40561E+01 rms(prec ) = 0.55792E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6846 1.9048 0.5350 0.4306 0.4306 0.1222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1281.95421477 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401765.00973451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.98976122 PAW double counting = 61254.64505139 -59629.01475758 entropy T*S EENTRO = 0.00622231 eigenvalues EBANDS = -2274.71371889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.00678995 eV energy without entropy = -388.01301227 energy(sigma->0) = -388.00886406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) : 0.4938866E+01 (-0.2034582E+01) number of electron 674.0000009 magnetization 57.0142932 augmentation part 200.2910726 magnetization 40.7297270 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.366297 electrons x Angstroem Tr[quadrupol] -14422.094459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003925 eV added-field ion interaction -16.345786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40686E+01 rms(broyden)= 0.40681E+01 rms(prec ) = 0.52005E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6715 2.1707 0.6722 0.4208 0.4208 0.1235 0.2213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.30251403 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401974.30574898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07205535 PAW double counting = 61728.19981588 -60104.40447177 entropy T*S EENTRO = -0.01025979 eigenvalues EBANDS = -2116.05799960 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06792355 eV energy without entropy = -383.05766376 energy(sigma->0) = -383.06450362 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9952 total energy-change (2. order) : 0.8142885E+01 (-0.6504519E+00) number of electron 674.0000009 magnetization 56.0347647 augmentation part 200.5468065 magnetization 40.7512065 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.221199 electrons x Angstroem Tr[quadrupol] -14414.908327 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001431 eV added-field ion interaction 9.870861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25912E+01 rms(broyden)= 0.25910E+01 rms(prec ) = 0.31880E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6493 2.0411 0.6729 0.6729 0.3934 0.3934 0.1231 0.2485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.52165477 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401821.55385990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.53682052 PAW double counting = 62436.77833828 -60821.14251005 entropy T*S EENTRO = -0.00933542 eigenvalues EBANDS = -2276.19231811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.92503858 eV energy without entropy = -374.91570316 energy(sigma->0) = -374.92192677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10160 total energy-change (2. order) : 0.2014889E+01 (-0.2988427E+00) number of electron 674.0000009 magnetization 55.2649056 augmentation part 200.9851330 magnetization 38.9703897 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.454119 electrons x Angstroem Tr[quadrupol] -14409.224932 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006033 eV added-field ion interaction 17.554949 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19947E+01 rms(broyden)= 0.19947E+01 rms(prec ) = 0.25011E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6058 2.0613 0.6388 0.6388 0.4178 0.4178 0.1232 0.3160 0.2325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.20114118 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401681.30417360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.08209042 PAW double counting = 62057.65627896 -60438.55907171 entropy T*S EENTRO = -0.00335955 eigenvalues EBANDS = -2426.11922688 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.91014986 eV energy without entropy = -372.90679031 energy(sigma->0) = -372.90903001 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10246 total energy-change (2. order) :-0.1118361E+01 (-0.1274429E+00) number of electron 674.0000009 magnetization 53.5308307 augmentation part 201.0215455 magnetization 37.8577173 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.532599 electrons x Angstroem Tr[quadrupol] -14405.128028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008299 eV added-field ion interaction 22.177822 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12499E+01 rms(broyden)= 0.12499E+01 rms(prec ) = 0.13433E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6389 2.1248 0.8371 0.8371 0.5679 0.3886 0.3886 0.1232 0.2626 0.2205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.82174861 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401600.98568316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.22826999 PAW double counting = 62094.15147428 -60475.46125567 entropy T*S EENTRO = -0.01288367 eigenvalues EBANDS = -2508.90635213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.02851041 eV energy without entropy = -374.01562675 energy(sigma->0) = -374.02421586 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10478 total energy-change (2. order) :-0.5730112E+01 (-0.1285437E+00) number of electron 674.0000009 magnetization 50.9727091 augmentation part 201.1302303 magnetization 35.3785772 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.673968 electrons x Angstroem Tr[quadrupol] -14400.455156 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013289 eV added-field ion interaction 42.140588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15628E+01 rms(broyden)= 0.15627E+01 rms(prec ) = 0.19094E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6395 2.0388 0.8352 0.8352 0.6831 0.6831 0.3717 0.3717 0.1231 0.2385 0.2144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.77952509 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401517.30154092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.37606216 PAW double counting = 62259.13553481 -60641.96152659 entropy T*S EENTRO = -0.01097971 eigenvalues EBANDS = -2612.91186864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.75862248 eV energy without entropy = -379.74764277 energy(sigma->0) = -379.75496258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10772 total energy-change (2. order) :-0.4187209E+01 (-0.1528564E+00) number of electron 674.0000009 magnetization 49.2577906 augmentation part 200.5609483 magnetization 34.0151682 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.641342 electrons x Angstroem Tr[quadrupol] -14402.396788 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012033 eV added-field ion interaction 47.754752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14281E+01 rms(broyden)= 0.14281E+01 rms(prec ) = 0.17593E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6504 1.7388 1.3893 0.7559 0.7559 0.8466 0.3646 0.3646 0.3670 0.1231 0.2489 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.39494466 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401585.23179933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.31232743 PAW double counting = 62232.67188424 -60613.20570033 entropy T*S EENTRO = -0.01914683 eigenvalues EBANDS = -2555.00451261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.94583145 eV energy without entropy = -383.92668461 energy(sigma->0) = -383.93944917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10475 total energy-change (2. order) :-0.2139361E+01 (-0.9693890E-01) number of electron 674.0000009 magnetization 46.3312244 augmentation part 200.2517154 magnetization 30.9355476 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.563262 electrons x Angstroem Tr[quadrupol] -14404.089572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009282 eV added-field ion interaction 30.176930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93980E+00 rms(broyden)= 0.93977E+00 rms(prec ) = 0.10989E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6857 1.9132 1.9132 0.6860 0.6860 0.8245 0.6840 0.3629 0.3629 0.1231 0.2501 0.2299 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.81987338 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401641.71869521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.59276910 PAW double counting = 62140.28553105 -60518.98222121 entropy T*S EENTRO = -0.00547437 eigenvalues EBANDS = -2483.21314658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.08519249 eV energy without entropy = -386.07971812 energy(sigma->0) = -386.08336770 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10978 total energy-change (2. order) :-0.4740127E+01 (-0.1183143E+00) number of electron 674.0000009 magnetization 43.8586335 augmentation part 200.2110085 magnetization 29.2657722 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.587535 electrons x Angstroem Tr[quadrupol] -14404.274368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010099 eV added-field ion interaction 26.218396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70376E+00 rms(broyden)= 0.70374E+00 rms(prec ) = 0.78693E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6977 2.0499 2.0499 0.9122 0.6657 0.6657 0.7625 0.3755 0.3755 0.4110 0.1231 0.2525 0.2354 0.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.86052273 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401647.58952999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.25333401 PAW double counting = 62110.45681290 -60489.09875239 entropy T*S EENTRO = -0.00587306 eigenvalues EBANDS = -2474.83800503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.82531951 eV energy without entropy = -390.81944644 energy(sigma->0) = -390.82336182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10822 total energy-change (2. order) :-0.3330092E+01 (-0.7697514E-01) number of electron 674.0000009 magnetization 40.4023734 augmentation part 200.3482245 magnetization 26.7451600 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.737966 electrons x Angstroem Tr[quadrupol] -14403.366523 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015932 eV added-field ion interaction 43.940313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66134E+00 rms(broyden)= 0.66133E+00 rms(prec ) = 0.74026E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7276 2.2071 2.2071 0.9584 0.9584 0.7323 0.7323 0.5225 0.3707 0.3707 0.1231 0.3305 0.2501 0.2311 0.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.57660591 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401610.00455003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.83838553 PAW double counting = 62076.59380559 -60455.72473209 entropy T*S EENTRO = -0.01225521 eigenvalues EBANDS = -2530.55884292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.15541187 eV energy without entropy = -394.14315667 energy(sigma->0) = -394.15132681 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11657 total energy-change (2. order) :-0.3814136E+01 (-0.1322948E+00) number of electron 674.0000009 magnetization 38.6125416 augmentation part 200.5152438 magnetization 26.4246000 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.898275 electrons x Angstroem Tr[quadrupol] -14401.921224 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023606 eV added-field ion interaction 56.165652 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73180E+00 rms(broyden)= 0.73179E+00 rms(prec ) = 0.82650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7198 2.2680 2.2680 1.0044 1.0044 0.7481 0.7481 0.4690 0.4690 0.3645 0.3645 0.1231 0.2981 0.2433 0.2336 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1409.79427185 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401559.82426389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.39152327 PAW double counting = 61976.21372518 -60355.31953205 entropy T*S EENTRO = -0.01466235 eigenvalues EBANDS = -2594.34678091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.96954755 eV energy without entropy = -397.95488521 energy(sigma->0) = -397.96466011 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.1487004E+01 (-0.4018356E-01) number of electron 674.0000009 magnetization 35.3722257 augmentation part 200.5102109 magnetization 23.8303277 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.935922 electrons x Angstroem Tr[quadrupol] -14401.642926 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025626 eV added-field ion interaction 61.312017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74783E+00 rms(broyden)= 0.74783E+00 rms(prec ) = 0.86371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7609 2.4440 2.4440 1.2494 1.2494 0.6851 0.6851 0.6636 0.6636 0.3673 0.3673 0.1231 0.3393 0.2427 0.2427 0.1920 0.2157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.93861631 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401547.05463217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.53248847 PAW double counting = 61934.38011798 -60313.32961980 entropy T*S EENTRO = -0.01662105 eigenvalues EBANDS = -2613.04307228 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.45655120 eV energy without entropy = -399.43993015 energy(sigma->0) = -399.45101085 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11766 total energy-change (2. order) :-0.2886996E+01 (-0.8750657E-01) number of electron 674.0000009 magnetization 29.9229230 augmentation part 200.4218316 magnetization 19.4832897 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.914655 electrons x Angstroem Tr[quadrupol] -14401.071218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024475 eV added-field ion interaction 46.273901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81170E+00 rms(broyden)= 0.81170E+00 rms(prec ) = 0.97833E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8574 4.1512 2.2286 1.4278 1.4278 0.6907 0.6907 0.7066 0.7066 0.5007 0.3685 0.3685 0.1231 0.3102 0.2500 0.2316 0.1916 0.2010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1399.90165203 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401542.14721255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.57025379 PAW double counting = 61875.13801124 -60253.81251178 entropy T*S EENTRO = -0.01703240 eigenvalues EBANDS = -2604.11287896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.34354730 eV energy without entropy = -402.32651490 energy(sigma->0) = -402.33786983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12828 total energy-change (2. order) :-0.3942523E+01 (-0.1786827E+00) number of electron 674.0000009 magnetization 25.2960114 augmentation part 200.2303467 magnetization 17.4177456 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.808500 electrons x Angstroem Tr[quadrupol] -14402.117339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019123 eV added-field ion interaction 38.491077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86258E+00 rms(broyden)= 0.86257E+00 rms(prec ) = 0.10447E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8995 5.1581 2.3610 1.4954 1.4954 0.7022 0.7022 0.7235 0.7235 0.5554 0.3678 0.3678 0.1231 0.3180 0.2537 0.2335 0.2335 0.1906 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1392.12417891 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401556.21422943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.66217892 PAW double counting = 61778.80220296 -60157.12872532 entropy T*S EENTRO = -0.03054806 eigenvalues EBANDS = -2583.63729954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.28607023 eV energy without entropy = -406.25552217 energy(sigma->0) = -406.27588754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12247 total energy-change (2. order) :-0.2343848E+01 (-0.9978801E-01) number of electron 674.0000009 magnetization 24.1956224 augmentation part 200.1155534 magnetization 18.3522852 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.712619 electrons x Angstroem Tr[quadrupol] -14405.211018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014857 eV added-field ion interaction 59.440592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69064E+00 rms(broyden)= 0.69063E+00 rms(prec ) = 0.79552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8580 5.2121 2.3691 1.4998 1.4998 0.7024 0.7024 0.7230 0.7230 0.5493 0.3678 0.3678 0.3158 0.1231 0.2518 0.2293 0.2224 0.1911 0.1722 0.0804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1413.07796046 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401581.75192736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.66358036 PAW double counting = 61667.33134887 -60045.15709012 entropy T*S EENTRO = -0.02357855 eigenvalues EBANDS = -2579.90638334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.62991834 eV energy without entropy = -408.60633980 energy(sigma->0) = -408.62205883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10516 total energy-change (2. order) :-0.9118707E+00 (-0.7259068E-02) number of electron 674.0000009 magnetization 23.8392167 augmentation part 200.0940623 magnetization 18.4874072 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 0.698037 electrons x Angstroem Tr[quadrupol] -14406.334515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014255 eV added-field ion interaction 70.720364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65434E+00 rms(broyden)= 0.65434E+00 rms(prec ) = 0.74484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8237 5.2025 2.3684 1.4987 1.4987 0.7026 0.7026 0.7232 0.7232 0.5511 0.3677 0.3677 0.3159 0.1231 0.2519 0.2296 0.2186 0.1911 0.1682 0.1682 0.1012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1424.35833428 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401587.29710595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.82004669 PAW double counting = 61643.19578005 -60020.91722929 entropy T*S EENTRO = -0.02218465 eigenvalues EBANDS = -2585.81560154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.54178906 eV energy without entropy = -409.51960441 energy(sigma->0) = -409.53439418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10669 total energy-change (2. order) :-0.2912933E+00 (-0.2190588E-02) number of electron 674.0000009 magnetization 23.2240166 augmentation part 200.0887423 magnetization 18.0473924 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 0.697506 electrons x Angstroem Tr[quadrupol] -14406.657207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014233 eV added-field ion interaction 76.909826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64985E+00 rms(broyden)= 0.64985E+00 rms(prec ) = 0.73835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7997 5.2170 2.3698 1.4996 1.4996 0.7023 0.7023 0.7234 0.7234 0.5517 0.3678 0.3678 0.3165 0.1861 0.1861 0.1231 0.2523 0.2275 0.2249 0.1911 0.1808 0.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1430.54781830 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401589.24111829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.55279323 PAW double counting = 61638.16433672 -60015.87361407 entropy T*S EENTRO = -0.02125267 eigenvalues EBANDS = -2590.09821693 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.83308239 eV energy without entropy = -409.81182971 energy(sigma->0) = -409.82599816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10665 total energy-change (2. order) :-0.2744103E+00 (-0.1436434E-02) number of electron 674.0000009 magnetization 23.3296554 augmentation part 200.0781251 magnetization 18.4551271 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 0.674807 electrons x Angstroem Tr[quadrupol] -14406.926939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013322 eV added-field ion interaction 76.420413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66468E+00 rms(broyden)= 0.66468E+00 rms(prec ) = 0.76070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8306 5.0486 2.3303 1.2215 1.4877 1.4877 0.7045 0.7045 0.7245 0.7245 0.5293 0.4243 0.4243 0.3684 0.3684 0.1231 0.3159 0.2549 0.2422 0.2331 0.1912 0.1912 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1430.05931633 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401591.73902954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.32358494 PAW double counting = 61630.66196822 -60008.36012308 entropy T*S EENTRO = -0.01848749 eigenvalues EBANDS = -2587.17089345 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.10749272 eV energy without entropy = -410.08900523 energy(sigma->0) = -410.10133022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10872 total energy-change (2. order) : 0.1387254E+00 (-0.1722021E-03) number of electron 674.0000009 magnetization 23.7638477 augmentation part 200.0793462 magnetization 18.8374183 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.684661 electrons x Angstroem Tr[quadrupol] -14407.050986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013714 eV added-field ion interaction 79.579080 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65998E+00 rms(broyden)= 0.65998E+00 rms(prec ) = 0.75349E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8245 5.0440 2.3453 1.5868 1.4837 1.4837 0.7045 0.7045 0.7271 0.7271 0.5435 0.4748 0.4748 0.3680 0.3680 0.3183 0.1231 0.2545 0.2306 0.2306 0.1913 0.2082 0.2082 0.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.21759135 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401591.37139560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.45530265 PAW double counting = 61632.17201396 -60009.87489950 entropy T*S EENTRO = -0.01903264 eigenvalues EBANDS = -2590.68451889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.96876734 eV energy without entropy = -409.94973470 energy(sigma->0) = -409.96242312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10943 total energy-change (2. order) : 0.1028938E+00 (-0.3892112E-03) number of electron 674.0000009 magnetization 25.5328283 augmentation part 200.0906801 magnetization 20.3945353 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.688550 electrons x Angstroem Tr[quadrupol] -14406.721889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013870 eV added-field ion interaction 80.031124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70541E+00 rms(broyden)= 0.70541E+00 rms(prec ) = 0.82366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8614 5.0577 2.5274 2.3751 1.4842 1.4842 0.7030 0.7030 0.7221 0.7221 0.6138 0.6138 0.5386 0.3668 0.3668 0.3399 0.3399 0.1231 0.3117 0.2530 0.2426 0.2327 0.1923 0.1923 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1433.66947947 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401586.71083279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.59714140 PAW double counting = 61627.92350905 -60005.58673070 entropy T*S EENTRO = -0.01871086 eigenvalues EBANDS = -2595.87590040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.86587349 eV energy without entropy = -409.84716263 energy(sigma->0) = -409.85963653 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14570 total energy-change (2. order) : 0.6199030E+00 (-0.3441921E-02) number of electron 674.0000009 magnetization 29.7492251 augmentation part 200.1079055 magnetization 23.7225831 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 0.733033 electrons x Angstroem Tr[quadrupol] -14405.845389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015720 eV added-field ion interaction 85.201438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78020E+00 rms(broyden)= 0.78020E+00 rms(prec ) = 0.93444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9472 5.0951 4.7454 2.4247 1.4833 1.4833 0.8084 0.8084 0.6921 0.6921 0.7090 0.7090 0.5218 0.3677 0.3677 0.4083 0.4083 0.1231 0.3110 0.2556 0.2407 0.2407 0.2311 0.1919 0.1937 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1438.83794392 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401574.38905751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.36838899 PAW double counting = 61621.56487693 -59999.08763049 entropy T*S EENTRO = -0.02086990 eigenvalues EBANDS = -2613.65579371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.24597045 eV energy without entropy = -409.22510054 energy(sigma->0) = -409.23901381 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16685 total energy-change (2. order) : 0.1196928E+01 (-0.1285328E-01) number of electron 674.0000009 magnetization 32.9628863 augmentation part 200.1316991 magnetization 24.8168082 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.778324 electrons x Angstroem Tr[quadrupol] -14402.700597 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017722 eV added-field ion interaction 62.598929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88720E+00 rms(broyden)= 0.88719E+00 rms(prec ) = 0.10998E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0302 7.1997 5.0682 2.4392 1.4659 1.4659 0.9207 0.9207 0.6973 0.6973 0.7260 0.7260 0.5494 0.4798 0.4798 0.3679 0.3679 0.1231 0.3375 0.2967 0.2494 0.2494 0.2322 0.1920 0.1935 0.1697 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1416.23343223 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401552.83574338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.97530699 PAW double counting = 61633.01573219 -60010.36585033 entropy T*S EENTRO = -0.02531940 eigenvalues EBANDS = -2613.18277177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.04904214 eV energy without entropy = -408.02372274 energy(sigma->0) = -408.04060234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15281 total energy-change (2. order) : 0.6584836E+00 (-0.5405353E-02) number of electron 674.0000009 magnetization 31.3595581 augmentation part 200.1228779 magnetization 21.8059690 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.812840 electrons x Angstroem Tr[quadrupol] -14401.116326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019329 eV added-field ion interaction 50.823753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86905E+00 rms(broyden)= 0.86905E+00 rms(prec ) = 0.10676E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9841 6.4351 5.1778 2.4243 1.4732 1.4732 0.9105 0.9105 0.6957 0.6957 0.4300 0.7098 0.7098 0.5352 0.5137 0.5137 0.3678 0.3678 0.1231 0.3458 0.2990 0.2491 0.2491 0.2322 0.1921 0.1932 0.1687 0.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1404.45664954 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401547.20126865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.84419204 PAW double counting = 61662.84767500 -60040.19645570 entropy T*S EENTRO = -0.01275299 eigenvalues EBANDS = -2607.26476914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.39055856 eV energy without entropy = -407.37780557 energy(sigma->0) = -407.38630756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12848 total energy-change (2. order) :-0.7060645E+00 (-0.1357954E-02) number of electron 674.0000009 magnetization 19.9733515 augmentation part 200.1126936 magnetization 11.0576353 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.755707 electrons x Angstroem Tr[quadrupol] -14401.278213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016707 eV added-field ion interaction 40.487210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94143E+00 rms(broyden)= 0.94143E+00 rms(prec ) = 0.11758E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0328 5.8648 4.0097 4.0097 2.3804 1.4512 1.4512 0.9772 0.9772 0.6965 0.6965 0.7071 0.7071 0.5911 0.5911 0.5513 0.3678 0.3678 0.3525 0.1231 0.3003 0.2862 0.2519 0.2458 0.2323 0.1923 0.1929 0.1685 0.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.12272838 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401550.10318911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.17522406 PAW double counting = 61647.52723358 -60024.81662179 entropy T*S EENTRO = -0.02200879 eigenvalues EBANDS = -2594.11616070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.09662305 eV energy without entropy = -408.07461426 energy(sigma->0) = -408.08928679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17695 total energy-change (2. order) :-0.1977159E+01 (-0.4348472E-01) number of electron 674.0000009 magnetization 10.1711765 augmentation part 199.9593444 magnetization 6.3378071 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.518835 electrons x Angstroem Tr[quadrupol] -14406.316261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007875 eV added-field ion interaction 44.824776 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86677E+00 rms(broyden)= 0.86674E+00 rms(prec ) = 0.10449E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0572 6.2042 4.6163 4.6163 2.3954 1.4349 1.4349 0.9948 0.9948 0.6968 0.6968 0.7069 0.7069 0.5913 0.5913 0.5485 0.3678 0.3678 0.3481 0.1231 0.2996 0.2785 0.2531 0.2445 0.2323 0.1924 0.1924 0.1891 0.1684 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1398.46912633 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401608.78656324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.77674628 PAW double counting = 61556.84422621 -59933.77869393 entropy T*S EENTRO = -0.00424706 eigenvalues EBANDS = -2539.73054815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.07378223 eV energy without entropy = -410.06953516 energy(sigma->0) = -410.07236654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17425 total energy-change (2. order) :-0.1226038E+01 (-0.3044193E-01) number of electron 674.0000009 magnetization 2.6917683 augmentation part 199.9308450 magnetization 1.1563414 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.238313 electrons x Angstroem Tr[quadrupol] -14408.831026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001661 eV added-field ion interaction 12.767698 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72596E+00 rms(broyden)= 0.72595E+00 rms(prec ) = 0.90840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0917 8.5211 4.3348 4.3348 2.2456 1.4371 1.4371 0.9052 0.9052 0.6934 0.6934 0.6456 0.6456 0.6491 0.6491 0.5091 0.5091 0.3678 0.3678 0.4127 0.1231 0.3419 0.3027 0.2323 0.2598 0.2535 0.2455 0.1922 0.1930 0.1684 0.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.41826165 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401645.25811351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.54461532 PAW double counting = 61467.17955356 -59843.90460339 entropy T*S EENTRO = 0.01090297 eigenvalues EBANDS = -2471.42660826 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.29982033 eV energy without entropy = -411.31072331 energy(sigma->0) = -411.30345466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17503 total energy-change (2. order) :-0.1466374E+01 (-0.4208215E-01) number of electron 674.0000009 magnetization 7.7675135 augmentation part 200.0046099 magnetization 7.7975445 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.078090 electrons x Angstroem Tr[quadrupol] -14411.870771 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 6.280610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62358E+00 rms(broyden)= 0.62357E+00 rms(prec ) = 0.73628E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0736 9.2911 3.7465 3.7465 2.1068 1.5204 1.5204 0.8023 0.8023 0.9080 0.9080 0.7003 0.7003 0.6652 0.6652 0.6174 0.6174 0.4796 0.3677 0.3677 0.3603 0.1231 0.3078 0.2992 0.2512 0.2470 0.2322 0.1923 0.1929 0.1993 0.1684 0.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.93265654 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401669.79498662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.06557915 PAW double counting = 61445.99941784 -59823.29029275 entropy T*S EENTRO = 0.00929061 eigenvalues EBANDS = -2439.82402993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.76619384 eV energy without entropy = -412.77548444 energy(sigma->0) = -412.76929071 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17456 total energy-change (2. order) :-0.3430787E+00 (-0.2366365E-01) number of electron 674.0000009 magnetization 6.2517808 augmentation part 199.9979918 magnetization 5.1841153 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.110719 electrons x Angstroem Tr[quadrupol] -14410.887017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000359 eV added-field ion interaction 5.601447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45669E+00 rms(broyden)= 0.45669E+00 rms(prec ) = 0.54053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1860 12.8886 3.7925 3.7925 1.9847 1.6142 1.6142 0.9961 0.9961 1.0270 1.0270 0.6999 0.6999 0.6613 0.6613 0.5934 0.5934 0.5425 0.3677 0.3677 0.1231 0.3601 0.3450 0.3034 0.2721 0.2519 0.2459 0.2323 0.1922 0.1930 0.1732 0.1683 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.25331406 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401660.43011681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67725370 PAW double counting = 61538.74847644 -59916.62027976 entropy T*S EENTRO = 0.00527644 eigenvalues EBANDS = -2447.87936793 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.10927252 eV energy without entropy = -413.11454896 energy(sigma->0) = -413.11103133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17270 total energy-change (2. order) :-0.1066845E+01 (-0.2220839E-01) number of electron 674.0000009 magnetization 1.7892855 augmentation part 200.0076959 magnetization 0.9603529 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.058530 electrons x Angstroem Tr[quadrupol] -14413.094815 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000100 eV added-field ion interaction 4.358157 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29196E+00 rms(broyden)= 0.29194E+00 rms(prec ) = 0.32431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2399 15.5598 3.6901 3.6901 1.9362 1.6827 1.6827 1.0395 1.0395 0.9722 0.9722 0.6992 0.6992 0.6606 0.6606 0.5824 0.5824 0.5232 0.5232 0.3677 0.3677 0.1231 0.3649 0.3170 0.3013 0.2323 0.2452 0.2535 0.2535 0.1922 0.1930 0.1736 0.1689 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.01028218 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401679.26756513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52284497 PAW double counting = 61575.39735080 -59953.70821023 entropy T*S EENTRO = 0.00490599 eigenvalues EBANDS = -2427.27189711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.17611719 eV energy without entropy = -414.18102318 energy(sigma->0) = -414.17775252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16169 total energy-change (2. order) :-0.3211423E+00 (-0.9114456E-02) number of electron 674.0000009 magnetization 0.6057409 augmentation part 200.0450586 magnetization 0.7515104 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.070151 electrons x Angstroem Tr[quadrupol] -14414.920871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000144 eV added-field ion interaction -5.851429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32550E+00 rms(broyden)= 0.32549E+00 rms(prec ) = 0.39807E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2407 16.2916 3.6904 3.6904 1.8433 1.7943 1.7943 0.9985 0.9985 0.8905 0.8905 0.7026 0.7026 0.7807 0.7807 0.5871 0.5871 0.6263 0.5385 0.3677 0.3677 0.1231 0.3573 0.3211 0.3110 0.2851 0.2505 0.2475 0.2325 0.2371 0.1922 0.1930 0.1736 0.1690 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.80065268 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401695.40627383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.12242667 PAW double counting = 61556.50622195 -59934.99291833 entropy T*S EENTRO = 0.00582086 eigenvalues EBANDS = -2400.66936085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.49725952 eV energy without entropy = -414.50308038 energy(sigma->0) = -414.49919981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14406 total energy-change (2. order) : 0.1709709E+00 (-0.2459709E-02) number of electron 674.0000009 magnetization 0.1776629 augmentation part 200.0556062 magnetization 0.5974390 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.149540 electrons x Angstroem Tr[quadrupol] -14415.440986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000654 eV added-field ion interaction -12.473386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30518E+00 rms(broyden)= 0.30518E+00 rms(prec ) = 0.36179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2434 16.7303 3.7682 3.7682 1.9034 1.9034 1.7444 1.1054 1.1054 0.8497 0.8497 0.8178 0.8178 0.7050 0.7050 0.6792 0.5843 0.5843 0.5188 0.3677 0.3677 0.3805 0.3805 0.1231 0.3432 0.3017 0.2773 0.2514 0.2464 0.2323 0.1922 0.1930 0.2132 0.1737 0.1687 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.17818520 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401700.34537920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21633829 PAW double counting = 61565.13331281 -59943.78160727 entropy T*S EENTRO = 0.00474067 eigenvalues EBANDS = -2388.86805042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.32628859 eV energy without entropy = -414.33102926 energy(sigma->0) = -414.32786881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14558 total energy-change (2. order) :-0.3173759E+00 (-0.3479173E-02) number of electron 674.0000009 magnetization -0.2964166 augmentation part 200.0486885 magnetization 0.1487278 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.210661 electrons x Angstroem Tr[quadrupol] -14415.654861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001298 eV added-field ion interaction -18.200105 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26670E+00 rms(broyden)= 0.26670E+00 rms(prec ) = 0.30612E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2969 18.4424 3.8022 3.8022 2.1890 2.1890 1.4785 1.2741 1.2741 0.9282 0.9282 0.8648 0.8648 0.7023 0.7023 0.5820 0.5820 0.6089 0.6089 0.5967 0.3677 0.3677 0.4014 0.3616 0.1231 0.3085 0.2982 0.2323 0.2506 0.2506 0.2441 0.1922 0.1930 0.1734 0.1684 0.1682 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.45082245 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401702.95073123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.82376217 PAW double counting = 61581.09748070 -59959.86821953 entropy T*S EENTRO = 0.00723605 eigenvalues EBANDS = -2380.34018643 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.64366448 eV energy without entropy = -414.65090053 energy(sigma->0) = -414.64607650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14872 total energy-change (2. order) :-0.5935916E+00 (-0.4700005E-02) number of electron 674.0000009 magnetization -0.7009156 augmentation part 200.0432019 magnetization -0.2038928 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.278413 electrons x Angstroem Tr[quadrupol] -14415.930353 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002268 eV added-field ion interaction -24.053524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23629E+00 rms(broyden)= 0.23629E+00 rms(prec ) = 0.27210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3235 19.9770 3.7461 3.7461 2.2851 2.2851 1.4447 1.3628 1.3628 0.9465 0.9465 0.8753 0.8753 0.7018 0.7018 0.5811 0.5811 0.6204 0.6204 0.5975 0.5297 0.3677 0.3677 0.3630 0.1231 0.3295 0.3056 0.2867 0.2323 0.2495 0.2495 0.2435 0.1922 0.1930 0.1735 0.1695 0.1680 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.59643337 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401702.09785117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.13106400 PAW double counting = 61603.34237327 -59982.23544169 entropy T*S EENTRO = 0.00576163 eigenvalues EBANDS = -2375.11576686 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.23725612 eV energy without entropy = -415.24301774 energy(sigma->0) = -415.23917666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12884 total energy-change (2. order) :-0.2802234E+00 (-0.1229129E-02) number of electron 674.0000009 magnetization -0.8410933 augmentation part 200.0527172 magnetization -0.3242369 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.299305 electrons x Angstroem Tr[quadrupol] -14415.832996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002621 eV added-field ion interaction -24.965468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20500E+00 rms(broyden)= 0.20500E+00 rms(prec ) = 0.23161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3464 21.2125 3.7046 3.7046 2.2611 2.2611 1.6193 1.4311 1.4311 0.9434 0.9434 0.9571 0.9571 0.7025 0.7025 0.7251 0.7251 0.6551 0.5820 0.5820 0.5365 0.3677 0.3677 0.3674 0.3674 0.1231 0.3258 0.3013 0.2750 0.2509 0.2465 0.2323 0.2383 0.1922 0.1930 0.1735 0.1692 0.1678 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.68413695 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401693.86095393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.76341970 PAW double counting = 61600.70300926 -59979.58789376 entropy T*S EENTRO = 0.00605272 eigenvalues EBANDS = -2382.36142177 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.51747949 eV energy without entropy = -415.52353222 energy(sigma->0) = -415.51949707 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12361 total energy-change (2. order) :-0.2283024E+00 (-0.9307004E-03) number of electron 674.0000009 magnetization -0.2766722 augmentation part 200.0826147 magnetization 0.2226204 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.289801 electrons x Angstroem Tr[quadrupol] -14415.311948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002457 eV added-field ion interaction -23.308106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16998E+00 rms(broyden)= 0.16998E+00 rms(prec ) = 0.18533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 21.4177 3.6925 3.6925 2.2631 2.2631 1.8983 1.4024 1.4024 1.0460 1.0460 0.9387 0.9387 0.7029 0.7029 0.7604 0.7604 0.6588 0.5829 0.5829 0.5115 0.3677 0.3677 0.4373 0.3855 0.3553 0.1231 0.3023 0.3003 0.2689 0.2507 0.2465 0.2323 0.2384 0.1922 0.1930 0.1736 0.1691 0.1677 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.34166210 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401676.01912463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.41885779 PAW double counting = 61593.51963122 -59972.40409190 entropy T*S EENTRO = 0.00527495 eigenvalues EBANDS = -2401.74416278 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74578192 eV energy without entropy = -415.75105686 energy(sigma->0) = -415.74754023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11672 total energy-change (2. order) :-0.2016116E+00 (-0.5768644E-03) number of electron 674.0000009 magnetization 0.5535998 augmentation part 200.0927913 magnetization 0.8963469 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.256524 electrons x Angstroem Tr[quadrupol] -14414.660334 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001925 eV added-field ion interaction -19.866270 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12896E+00 rms(broyden)= 0.12896E+00 rms(prec ) = 0.13910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3286 21.4196 3.6813 3.6813 2.3861 2.3861 1.9995 1.3652 1.3652 1.1163 1.1163 0.9389 0.9389 0.7029 0.7029 0.8147 0.8147 0.5836 0.5836 0.6199 0.5478 0.5478 0.3677 0.3677 0.4085 0.3630 0.1231 0.3160 0.3061 0.2894 0.2619 0.2512 0.2461 0.2323 0.2365 0.1922 0.1930 0.1736 0.1691 0.1677 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.78403023 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401659.83657345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15261633 PAW double counting = 61597.70570321 -59976.59530227 entropy T*S EENTRO = 0.00407231 eigenvalues EBANDS = -2421.29811123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94739353 eV energy without entropy = -415.95146585 energy(sigma->0) = -415.94875097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11783 total energy-change (2. order) :-0.1532796E+00 (-0.6878472E-03) number of electron 674.0000009 magnetization 0.6851629 augmentation part 200.1015766 magnetization 0.8105284 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.198523 electrons x Angstroem Tr[quadrupol] -14413.750846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001153 eV added-field ion interaction -15.374486 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91560E-01 rms(broyden)= 0.91558E-01 rms(prec ) = 0.99605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3251 21.5892 3.6601 3.6601 2.4313 2.4313 2.0433 1.4826 1.4826 1.1186 1.1186 0.9406 0.9406 0.9004 0.9004 0.7026 0.7026 0.5827 0.5827 0.5936 0.5936 0.5502 0.5502 0.3677 0.3677 0.3632 0.3632 0.1231 0.3264 0.3017 0.2821 0.2511 0.2511 0.2452 0.2323 0.2368 0.1922 0.1930 0.1736 0.1691 0.1677 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.27658647 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401638.72520410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93079290 PAW double counting = 61609.83675728 -59988.76231519 entropy T*S EENTRO = 0.00245101 eigenvalues EBANDS = -2446.79591280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10067309 eV energy without entropy = -416.10312410 energy(sigma->0) = -416.10149009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11302 total energy-change (2. order) :-0.6490833E-01 (-0.4177967E-03) number of electron 674.0000009 magnetization 0.5274158 augmentation part 200.1183103 magnetization 0.5862237 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.147010 electrons x Angstroem Tr[quadrupol] -14412.925377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000632 eV added-field ion interaction -10.946489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72021E-01 rms(broyden)= 0.72020E-01 rms(prec ) = 0.77745E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3286 21.7196 3.6515 3.6515 2.8618 2.1886 1.7892 1.7892 1.7786 1.1098 1.1098 0.9435 0.9435 1.0403 1.0403 0.7025 0.7025 0.6658 0.6658 0.5828 0.5828 0.5839 0.5654 0.3677 0.3677 0.4098 0.3666 0.1231 0.3413 0.3022 0.3022 0.2785 0.2507 0.2478 0.2441 0.2323 0.2360 0.1922 0.1930 0.1736 0.1691 0.1677 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.70510401 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401617.02564753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78862082 PAW double counting = 61616.66966675 -59995.64223064 entropy T*S EENTRO = 0.00216098 eigenvalues EBANDS = -2472.79942714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.16558142 eV energy without entropy = -416.16774240 energy(sigma->0) = -416.16630174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11879 total energy-change (2. order) :-0.1008283E+00 (-0.5610739E-03) number of electron 674.0000009 magnetization 1.0205609 augmentation part 200.1462978 magnetization 1.0729646 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.071379 electrons x Angstroem Tr[quadrupol] -14411.802297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000149 eV added-field ion interaction -4.888956 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57716E-01 rms(broyden)= 0.57714E-01 rms(prec ) = 0.61733E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3415 21.6852 3.6562 3.6562 3.3505 2.5682 2.1337 2.1337 1.2832 1.1716 1.1716 1.1275 1.1275 0.9420 0.9420 0.7026 0.7026 0.7200 0.7200 0.5828 0.5828 0.6039 0.5327 0.5327 0.3677 0.3677 0.1231 0.3621 0.3621 0.3383 0.3027 0.2939 0.2718 0.1922 0.1930 0.2506 0.2469 0.2323 0.2414 0.2352 0.1736 0.1691 0.1677 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.76312037 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401588.26088959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.59320657 PAW double counting = 61620.90567908 -59999.93590391 entropy T*S EENTRO = 0.00195016 eigenvalues EBANDS = -2507.46974379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.26640976 eV energy without entropy = -416.26835992 energy(sigma->0) = -416.26705981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12917 total energy-change (2. order) :-0.5277742E-01 (-0.1077204E-02) number of electron 674.0000009 magnetization 1.0173549 augmentation part 200.1767991 magnetization 0.9095895 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.061321 electrons x Angstroem Tr[quadrupol] -14409.892372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction 3.651199 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40712E-01 rms(broyden)= 0.40706E-01 rms(prec ) = 0.43015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3640 21.9113 4.1242 3.6600 3.6600 2.7684 2.2994 2.2994 1.3537 1.2950 1.2950 0.9410 0.9410 1.0575 1.0575 0.7026 0.7026 0.7559 0.7559 0.5827 0.5827 0.6230 0.6230 0.5332 0.3677 0.3677 0.4543 0.1231 0.3611 0.3611 0.3264 0.3023 0.2921 0.2688 0.1922 0.1930 0.2506 0.2468 0.2417 0.2323 0.2346 0.1736 0.1691 0.1677 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.30331476 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401546.57038877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43639520 PAW double counting = 61637.12348091 -60016.25637450 entropy T*S EENTRO = 0.00161243 eigenvalues EBANDS = -2557.49339854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.31918718 eV energy without entropy = -416.32079961 energy(sigma->0) = -416.31972466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11963 total energy-change (2. order) :-0.8945776E-02 (-0.5193580E-03) number of electron 674.0000009 magnetization -0.1534239 augmentation part 200.1922110 magnetization -0.2925199 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.164962 electrons x Angstroem Tr[quadrupol] -14408.312069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000796 eV added-field ion interaction 6.376976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39324E-01 rms(broyden)= 0.39320E-01 rms(prec ) = 0.43264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3758 22.5618 3.4662 3.4662 3.2563 2.5271 2.5271 1.5480 1.5480 0.8793 0.8793 0.9628 0.9628 0.8361 0.8361 0.5780 0.5780 0.6076 0.6076 0.5719 0.5719 0.4253 0.4253 0.3880 0.1325 0.3535 0.3311 0.3311 0.2993 0.2878 0.1669 0.1669 0.1678 0.1745 0.1930 0.1930 0.2650 0.2481 0.2344 0.2361 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.02840562 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401516.76916388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36872737 PAW double counting = 61648.92823910 -60028.12870616 entropy T*S EENTRO = 0.00141550 eigenvalues EBANDS = -2589.89322184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32813296 eV energy without entropy = -416.32954846 energy(sigma->0) = -416.32860479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11132 total energy-change (2. order) :-0.9164356E-01 (-0.5254703E-03) number of electron 674.0000009 magnetization -0.1478593 augmentation part 200.1863862 magnetization -0.0231571 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.127322 electrons x Angstroem Tr[quadrupol] -14408.703623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000474 eV added-field ion interaction 10.620136 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40415E-01 rms(broyden)= 0.40414E-01 rms(prec ) = 0.41059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3801 22.5850 3.4939 3.4939 3.7680 2.5838 2.5838 1.6547 1.6547 0.8764 0.8764 0.9692 0.9692 0.8970 0.8970 0.5863 0.5863 0.6735 0.6735 0.5825 0.5825 0.4270 0.4270 0.4124 0.1289 0.3585 0.3389 0.3389 0.1665 0.1678 0.1685 0.1742 0.1930 0.1930 0.3058 0.2849 0.2849 0.2649 0.2480 0.2418 0.2344 0.2360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.27188725 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401518.49797777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28248293 PAW double counting = 61644.63489008 -60023.82974234 entropy T*S EENTRO = 0.00163241 eigenvalues EBANDS = -2592.41912042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.41977652 eV energy without entropy = -416.42140893 energy(sigma->0) = -416.42032066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11140 total energy-change (2. order) :-0.4740399E-01 (-0.3067166E-03) number of electron 674.0000009 magnetization 0.1719280 augmentation part 200.1860268 magnetization 0.2753968 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.183839 electrons x Angstroem Tr[quadrupol] -14407.699004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000989 eV added-field ion interaction 9.300690 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38652E-01 rms(broyden)= 0.38650E-01 rms(prec ) = 0.46230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 22.3194 4.6080 3.4439 3.4439 2.6376 2.4249 1.7835 1.7835 0.8835 0.8835 0.9707 0.9707 0.9669 0.9669 0.7353 0.7353 0.5824 0.5824 0.5453 0.5453 0.4855 0.4855 0.4384 0.4384 0.1290 0.3489 0.3489 0.1666 0.1679 0.1684 0.1742 0.1930 0.1930 0.3202 0.3099 0.2895 0.2895 0.2639 0.2481 0.2343 0.2359 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.95192628 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401504.40050932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22606792 PAW double counting = 61647.61930923 -60026.80103351 entropy T*S EENTRO = 0.00150596 eigenvalues EBANDS = -2605.20061841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46718051 eV energy without entropy = -416.46868647 energy(sigma->0) = -416.46768249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11494 total energy-change (2. order) :-0.6188320E-01 (-0.3439991E-03) number of electron 674.0000009 magnetization 0.2021053 augmentation part 200.1808748 magnetization 0.2192826 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.205452 electrons x Angstroem Tr[quadrupol] -14406.978435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001235 eV added-field ion interaction 7.329183 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26389E-01 rms(broyden)= 0.26389E-01 rms(prec ) = 0.32992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3826 22.2756 5.4326 3.4344 3.4344 2.8111 2.1087 1.8584 1.8584 0.8864 0.8864 1.0716 1.0716 0.9616 0.9616 0.7733 0.7733 0.5884 0.5884 0.5784 0.5784 0.5589 0.4922 0.4188 0.4188 0.1255 0.3625 0.3510 0.3298 0.3262 0.1666 0.1679 0.1683 0.1742 0.1930 0.1930 0.2965 0.2864 0.2701 0.2604 0.2481 0.2344 0.2359 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.98017358 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401495.30100906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16070195 PAW double counting = 61649.64164581 -60028.79440057 entropy T*S EENTRO = 0.00125734 eigenvalues EBANDS = -2612.35360408 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.52906370 eV energy without entropy = -416.53032104 energy(sigma->0) = -416.52948281 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11141 total energy-change (2. order) :-0.3925834E-01 (-0.1669945E-03) number of electron 674.0000009 magnetization 0.0389581 augmentation part 200.1779841 magnetization 0.0375728 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.208532 electrons x Angstroem Tr[quadrupol] -14406.525852 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001272 eV added-field ion interaction 6.194700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15860E-01 rms(broyden)= 0.15859E-01 rms(prec ) = 0.16729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4056 22.4643 6.7192 3.4568 3.4568 2.8485 2.0979 2.0979 1.3682 1.3682 1.3041 0.8859 0.8859 0.9547 0.9547 0.7415 0.7415 0.5871 0.5871 0.6668 0.6668 0.5421 0.5421 0.4332 0.4332 0.4493 0.1270 0.3478 0.3478 0.3378 0.1665 0.1679 0.1684 0.1742 0.1931 0.1931 0.3102 0.2897 0.2897 0.2669 0.2517 0.2481 0.2343 0.2361 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.84565355 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401489.23682555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11597921 PAW double counting = 61650.15701085 -60029.29713171 entropy T*S EENTRO = 0.00116792 eigenvalues EBANDS = -2617.29034765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56832204 eV energy without entropy = -416.56948995 energy(sigma->0) = -416.56871134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10876 total energy-change (2. order) :-0.4545463E-01 (-0.7709562E-04) number of electron 674.0000009 magnetization -0.0332424 augmentation part 200.1779251 magnetization -0.0105155 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.210478 electrons x Angstroem Tr[quadrupol] -14406.646518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001296 eV added-field ion interaction 14.416358 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12847E-01 rms(broyden)= 0.12847E-01 rms(prec ) = 0.14095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3168 17.7642 6.6937 3.0640 3.0640 2.7206 1.9710 1.9710 0.8970 0.8970 1.1320 1.1320 0.9917 0.8395 0.8395 0.7045 0.6225 0.6225 0.6203 0.5279 0.4490 0.2526 0.2526 0.3925 0.3671 0.3671 0.1751 0.1660 0.1660 0.1680 0.1931 0.2004 0.3303 0.3126 0.2908 0.2908 0.2658 0.2466 0.2334 0.2361 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.06728715 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401484.96648150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06393058 PAW double counting = 61648.92557796 -60028.06231053 entropy T*S EENTRO = 0.00120203 eigenvalues EBANDS = -2629.77915368 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.61377667 eV energy without entropy = -416.61497870 energy(sigma->0) = -416.61417735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11275 total energy-change (2. order) :-0.5617359E-01 (-0.7383924E-04) number of electron 674.0000009 magnetization 0.0473329 augmentation part 200.1779305 magnetization 0.0723606 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.205449 electrons x Angstroem Tr[quadrupol] -14406.596650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001235 eV added-field ion interaction 17.749787 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13746E-01 rms(broyden)= 0.13746E-01 rms(prec ) = 0.16985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3397 18.9940 6.7799 2.9978 2.9978 2.7451 2.0047 2.0047 1.4969 0.9640 0.9640 1.1119 1.1119 0.7730 0.7730 0.7049 0.7049 0.6113 0.6113 0.5806 0.4623 0.4623 0.3770 0.3639 0.2853 0.2853 0.3355 0.3261 0.1575 0.1651 0.1680 0.1738 0.1844 0.1940 0.3006 0.2876 0.2259 0.2650 0.2348 0.2499 0.2499 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.40077755 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401481.47711130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00572118 PAW double counting = 61647.32726761 -60026.45728255 entropy T*S EENTRO = 0.00131851 eigenvalues EBANDS = -2636.60681260 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66995026 eV energy without entropy = -416.67126878 energy(sigma->0) = -416.67038977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10782 total energy-change (2. order) :-0.3161798E-01 (-0.3008981E-04) number of electron 674.0000009 magnetization 0.0454831 augmentation part 200.1801545 magnetization 0.0462052 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.200604 electrons x Angstroem Tr[quadrupol] -14406.586916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001177 eV added-field ion interaction 19.126799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11923E-01 rms(broyden)= 0.11923E-01 rms(prec ) = 0.16714E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3564 19.8994 6.9051 3.0106 3.0106 2.7477 2.0810 2.0810 1.6790 0.9673 0.9673 1.1120 1.1120 0.8187 0.8187 0.7689 0.6794 0.6794 0.6250 0.6250 0.4562 0.4562 0.4442 0.3643 0.2848 0.2848 0.3397 0.3397 0.1575 0.1651 0.1813 0.1680 0.1742 0.1941 0.3184 0.3005 0.2866 0.2224 0.2644 0.2533 0.2348 0.2471 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.77784689 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401480.13563030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97117797 PAW double counting = 61646.41279872 -60025.54814585 entropy T*S EENTRO = 0.00138213 eigenvalues EBANDS = -2639.31716914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.70156825 eV energy without entropy = -416.70295038 energy(sigma->0) = -416.70202896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10233 total energy-change (2. order) :-0.2544928E-01 (-0.1679154E-04) number of electron 674.0000009 magnetization 0.0272561 augmentation part 200.1806349 magnetization 0.0240403 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.194277 electrons x Angstroem Tr[quadrupol] -14406.602871 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001104 eV added-field ion interaction 19.103224 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79834E-02 rms(broyden)= 0.79831E-02 rms(prec ) = 0.10943E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3773 20.0585 7.7098 3.0178 3.0178 2.7180 2.1515 2.1515 1.9697 1.1825 1.1825 0.9472 0.9472 1.0079 0.8341 0.8341 0.7089 0.7089 0.6165 0.6165 0.5672 0.4566 0.4566 0.3877 0.3521 0.3521 0.1465 0.3365 0.2980 0.2980 0.1736 0.1736 0.1679 0.1656 0.1940 0.2996 0.2944 0.2161 0.2651 0.2581 0.2581 0.2468 0.2427 0.2347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.75434532 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401480.58842444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94676473 PAW double counting = 61645.88168213 -60025.02178504 entropy T*S EENTRO = 0.00139418 eigenvalues EBANDS = -2638.83716574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72701752 eV energy without entropy = -416.72841171 energy(sigma->0) = -416.72748225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10615 total energy-change (2. order) :-0.2001671E-01 (-0.1989587E-04) number of electron 674.0000009 magnetization 0.0170109 augmentation part 200.1796276 magnetization 0.0145983 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 0.187109 electrons x Angstroem Tr[quadrupol] -14406.617081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001024 eV added-field ion interaction 18.398342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42860E-02 rms(broyden)= 0.42852E-02 rms(prec ) = 0.46701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 20.0521 8.2358 3.0034 3.0034 2.5766 2.5766 2.0951 2.0951 0.9533 0.9533 1.1701 1.1701 1.1636 0.8488 0.8488 0.7230 0.7230 0.6146 0.6146 0.6384 0.4694 0.4694 0.4041 0.1327 0.3694 0.3508 0.3397 0.3061 0.3061 0.1721 0.1721 0.1659 0.1679 0.1940 0.2072 0.3220 0.2948 0.2853 0.2346 0.2427 0.2456 0.2493 0.2672 0.2697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.04954275 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401481.86353196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93075048 PAW double counting = 61646.08937175 -60025.23482725 entropy T*S EENTRO = 0.00140436 eigenvalues EBANDS = -2636.85591570 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74703424 eV energy without entropy = -416.74843860 energy(sigma->0) = -416.74750236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9325 total energy-change (2. order) :-0.5747473E-02 (-0.9344930E-05) number of electron 674.0000009 magnetization 0.0172414 augmentation part 200.1790971 magnetization 0.0163148 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.180552 electrons x Angstroem Tr[quadrupol] -14406.628654 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000954 eV added-field ion interaction 17.214896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28479E-02 rms(broyden)= 0.28475E-02 rms(prec ) = 0.31194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2181 14.5515 6.5089 2.3348 2.3348 2.4970 2.4970 1.8466 1.8466 1.2009 0.9768 0.9768 0.7907 0.7907 0.7637 0.7637 0.6943 0.6943 0.5356 0.1045 0.4538 0.4538 0.4613 0.1658 0.1682 0.1723 0.1723 0.1944 0.3631 0.3237 0.3237 0.3385 0.3293 0.3030 0.2868 0.2345 0.2392 0.2435 0.2560 0.2617 0.2681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.86616821 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401483.29058872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92794477 PAW double counting = 61646.05467795 -60025.20318123 entropy T*S EENTRO = 0.00141037 eigenvalues EBANDS = -2634.24538440 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75278171 eV energy without entropy = -416.75419208 energy(sigma->0) = -416.75325183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8317 total energy-change (2. order) :-0.2502246E-02 (-0.5057848E-05) number of electron 674.0000009 magnetization 0.0343180 augmentation part 200.1791343 magnetization 0.0325194 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.176196 electrons x Angstroem Tr[quadrupol] -14406.647750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000908 eV added-field ion interaction 16.799597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29490E-02 rms(broyden)= 0.29487E-02 rms(prec ) = 0.36213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2302 14.5497 7.2124 2.2841 2.2841 2.7469 2.6384 1.8520 1.8520 1.3399 0.9787 0.9787 0.8606 0.8606 0.7464 0.7464 0.7077 0.7077 0.6070 0.4973 0.4666 0.4666 0.1117 0.1657 0.1682 0.1725 0.1725 0.1947 0.3633 0.3158 0.3158 0.3389 0.3325 0.3240 0.3000 0.2856 0.2627 0.2569 0.2538 0.2348 0.2436 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.45091402 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401484.06876626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92761653 PAW double counting = 61645.87897675 -60025.02818372 entropy T*S EENTRO = 0.00140421 eigenvalues EBANDS = -2633.05341683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75528396 eV energy without entropy = -416.75668817 energy(sigma->0) = -416.75575203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8351 total energy-change (2. order) :-0.2278071E-02 (-0.5572187E-05) number of electron 674.0000009 magnetization 0.0190121 augmentation part 200.1791624 magnetization 0.0122796 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.171745 electrons x Angstroem Tr[quadrupol] -14406.649677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000863 eV added-field ion interaction 15.862740 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26172E-02 rms(broyden)= 0.26169E-02 rms(prec ) = 0.33663E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2409 14.8236 7.5519 2.9706 2.3250 2.3250 2.6106 1.8333 1.8333 1.6072 0.9647 0.9647 0.8666 0.8666 0.8262 0.7542 0.7542 0.6701 0.6701 0.5050 0.4690 0.4690 0.4449 0.1161 0.1657 0.1682 0.1727 0.1727 0.1934 0.3614 0.3206 0.3206 0.3378 0.3272 0.3029 0.2820 0.2875 0.2628 0.2556 0.2494 0.2436 0.2346 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.51410260 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401484.97645174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92738341 PAW double counting = 61645.58956897 -60024.73795059 entropy T*S EENTRO = 0.00139803 eigenvalues EBANDS = -2631.21178404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75756203 eV energy without entropy = -416.75896006 energy(sigma->0) = -416.75802804 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7245 total energy-change (2. order) :-0.1051061E-02 (-0.2046328E-05) number of electron 674.0000009 magnetization -0.0010017 augmentation part 200.1792208 magnetization -0.0055632 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.169618 electrons x Angstroem Tr[quadrupol] -14406.610866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000842 eV added-field ion interaction 14.654124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18881E-02 rms(broyden)= 0.18878E-02 rms(prec ) = 0.25581E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2605 15.2577 7.5814 3.2303 2.4406 2.4406 2.5237 2.0630 1.8562 1.8562 0.9685 0.9685 0.9822 0.8515 0.8515 0.7597 0.7597 0.7072 0.7072 0.5782 0.5036 0.4718 0.4718 0.1158 0.3795 0.1658 0.1682 0.1727 0.1727 0.1933 0.3543 0.3167 0.3167 0.3379 0.3273 0.3029 0.2857 0.2768 0.2628 0.2548 0.2485 0.2435 0.2347 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.30550809 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401485.44822365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92845067 PAW double counting = 61645.37634594 -60024.52464809 entropy T*S EENTRO = 0.00140463 eigenvalues EBANDS = -2629.53362201 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75861309 eV energy without entropy = -416.76001772 energy(sigma->0) = -416.75908130 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6861 total energy-change (2. order) :-0.5501124E-03 (-0.1321383E-05) number of electron 674.0000009 magnetization -0.0094036 augmentation part 200.1793622 magnetization -0.0098609 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.167343 electrons x Angstroem Tr[quadrupol] -14406.583467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000819 eV added-field ion interaction 13.459079 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16762E-02 rms(broyden)= 0.16758E-02 rms(prec ) = 0.22586E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2625 15.4040 7.6084 3.6003 2.4249 2.4249 2.3348 2.3348 1.9306 1.9306 0.9790 0.9790 1.1557 0.8724 0.8724 0.7386 0.7386 0.7342 0.6538 0.6538 0.4931 0.4809 0.4809 0.1158 0.4081 0.1657 0.1682 0.1728 0.1728 0.1932 0.3613 0.3199 0.3199 0.3378 0.3227 0.3227 0.3018 0.2849 0.2745 0.2615 0.2557 0.2483 0.2435 0.2347 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.11048565 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401486.05816507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92978185 PAW double counting = 61645.23676634 -60024.38614665 entropy T*S EENTRO = 0.00141676 eigenvalues EBANDS = -2627.72947342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75916320 eV energy without entropy = -416.76057997 energy(sigma->0) = -416.75963546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6332 total energy-change (2. order) :-0.4142852E-03 (-0.7451535E-06) number of electron 674.0000009 magnetization 0.0051631 augmentation part 200.1795280 magnetization 0.0068062 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.165343 electrons x Angstroem Tr[quadrupol] -14406.535787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000800 eV added-field ion interaction 11.818256 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90076E-03 rms(broyden)= 0.90013E-03 rms(prec ) = 0.11179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1295 10.7252 5.7463 3.0908 2.1632 2.1632 2.2160 2.2160 1.5800 1.5800 1.3445 0.6954 0.6954 0.8218 0.8218 0.7636 0.7636 0.6905 0.6905 0.6332 0.1035 0.4644 0.4461 0.1659 0.1707 0.1742 0.1828 0.3840 0.3704 0.3403 0.3139 0.2907 0.2907 0.2955 0.2781 0.2781 0.2707 0.2434 0.2434 0.2338 0.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.46968170 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401486.67488627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93054055 PAW double counting = 61645.27119523 -60024.42229504 entropy T*S EENTRO = 0.00141571 eigenvalues EBANDS = -2625.47140071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75957749 eV energy without entropy = -416.76099320 energy(sigma->0) = -416.76004939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6660 total energy-change (2. order) :-0.4905731E-03 (-0.7298561E-06) number of electron 674.0000009 magnetization 0.0078964 augmentation part 200.1793977 magnetization 0.0066082 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.164235 electrons x Angstroem Tr[quadrupol] -14406.480756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000789 eV added-field ion interaction 10.268990 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55296E-03 rms(broyden)= 0.55198E-03 rms(prec ) = 0.59754E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1336 10.6820 5.9215 3.3808 2.1710 2.1710 2.4732 2.0279 1.6274 1.6274 1.3132 0.6988 0.6988 0.9519 0.8175 0.8175 0.7752 0.7752 0.6489 0.6489 0.5163 0.4849 0.1004 0.4436 0.3723 0.1660 0.1700 0.1753 0.1821 0.3399 0.3188 0.3188 0.2923 0.2923 0.2946 0.2771 0.2771 0.2704 0.2437 0.2437 0.2336 0.2367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.92042659 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401487.13625200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93087898 PAW double counting = 61645.40329535 -60024.55462033 entropy T*S EENTRO = 0.00141788 eigenvalues EBANDS = -2623.46138587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76006806 eV energy without entropy = -416.76148594 energy(sigma->0) = -416.76054069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4335 total energy-change (2. order) :-0.2178248E-03 (-0.2682671E-06) number of electron 674.0000009 magnetization 0.0013426 augmentation part 200.1793436 magnetization -0.0004602 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.163592 electrons x Angstroem Tr[quadrupol] -14406.445418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000783 eV added-field ion interaction 9.252557 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61815E-03 rms(broyden)= 0.61731E-03 rms(prec ) = 0.67810E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1420 10.7165 6.4377 3.5939 2.4339 1.9694 1.9694 2.0310 1.6276 1.6276 1.4935 1.1725 0.8057 0.8057 0.8190 0.8190 0.7885 0.7885 0.6843 0.6843 0.5796 0.0949 0.4661 0.4661 0.4046 0.1661 0.1690 0.1749 0.1823 0.3667 0.3399 0.3204 0.3204 0.2983 0.2983 0.2336 0.2366 0.2439 0.2439 0.2885 0.2616 0.2710 0.2682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.90399998 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401487.44501118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93119735 PAW double counting = 61645.36226889 -60024.51326233 entropy T*S EENTRO = 0.00141387 eigenvalues EBANDS = -2622.13706381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76028588 eV energy without entropy = -416.76169976 energy(sigma->0) = -416.76075718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4565 total energy-change (2. order) :-0.1798870E-03 (-0.2120257E-06) number of electron 674.0000009 magnetization 0.0031072 augmentation part 200.1793262 magnetization 0.0028567 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.162913 electrons x Angstroem Tr[quadrupol] -14406.432848 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000776 eV added-field ion interaction 8.728128 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31282E-03 rms(broyden)= 0.31119E-03 rms(prec ) = 0.35232E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1654 10.7009 7.8125 3.5934 2.6202 1.8249 1.8249 1.9960 1.9960 1.6144 1.6144 1.1252 0.8014 0.8014 0.8766 0.8108 0.8108 0.7683 0.6960 0.6960 0.6143 0.4748 0.4748 0.0940 0.4192 0.3913 0.1661 0.1688 0.1750 0.1824 0.3670 0.3403 0.3158 0.3158 0.2994 0.2994 0.2845 0.2710 0.2710 0.2298 0.2487 0.2436 0.2436 0.2360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.37957710 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401487.68244344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93116634 PAW double counting = 61645.21162877 -60024.36205378 entropy T*S EENTRO = 0.00141654 eigenvalues EBANDS = -2621.37592865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76046577 eV energy without entropy = -416.76188232 energy(sigma->0) = -416.76093795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3581 total energy-change (2. order) :-0.7983373E-04 (-0.1015206E-06) number of electron 674.0000009 magnetization 0.0038946 augmentation part 200.1793083 magnetization 0.0032774 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.162755 electrons x Angstroem Tr[quadrupol] -14406.412717 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000775 eV added-field ion interaction 8.234018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27407E-03 rms(broyden)= 0.27222E-03 rms(prec ) = 0.30400E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1841 10.4031 9.1636 3.5940 2.9058 1.7861 1.7861 2.0925 2.0925 1.6111 1.6111 0.8021 0.8021 1.0330 1.0330 0.7922 0.7922 0.7446 0.7446 0.6849 0.6195 0.6195 0.0916 0.4420 0.4420 0.4495 0.3735 0.1662 0.1688 0.1744 0.1808 0.3392 0.3392 0.2141 0.3169 0.3007 0.3007 0.2988 0.2844 0.2718 0.2718 0.2437 0.2437 0.2392 0.2360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.88546847 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401487.78016522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93118896 PAW double counting = 61645.17093894 -60024.32105427 entropy T*S EENTRO = 0.00141407 eigenvalues EBANDS = -2620.78450789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76054560 eV energy without entropy = -416.76195968 energy(sigma->0) = -416.76101696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3549 total energy-change (2. order) :-0.4835074E-04 (-0.9027195E-07) number of electron 674.0000009 magnetization -0.0002166 augmentation part 200.1793186 magnetization -0.0010598 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.162628 electrons x Angstroem Tr[quadrupol] -14406.415030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000774 eV added-field ion interaction 8.227610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29480E-03 rms(broyden)= 0.29308E-03 rms(prec ) = 0.35885E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1889 10.1066 8.3327 3.5435 2.9866 2.0991 1.9951 1.9951 1.6700 0.8611 0.8611 1.0711 1.0711 0.8458 0.8458 0.7837 0.6472 0.6472 0.6126 0.5193 0.5193 0.0696 0.5533 0.4258 0.3802 0.1658 0.1685 0.1752 0.3577 0.2042 0.3267 0.3110 0.3110 0.2362 0.2362 0.2505 0.2431 0.2740 0.2671 0.2936 0.2928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.87906134 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401487.82840339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93117043 PAW double counting = 61645.14302657 -60024.29308900 entropy T*S EENTRO = 0.00141690 eigenvalues EBANDS = -2620.72994814 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76059396 eV energy without entropy = -416.76201086 energy(sigma->0) = -416.76106626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4026 total energy-change (2. order) :-0.1268699E-04 (-0.1010597E-06) number of electron 674.0000009 magnetization 0.0010524 augmentation part 200.1793456 magnetization 0.0010686 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.162423 electrons x Angstroem Tr[quadrupol] -14406.419410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000772 eV added-field ion interaction 8.217249 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16855E-03 rms(broyden)= 0.16553E-03 rms(prec ) = 0.22886E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1984 10.0101 8.7940 3.4144 3.4144 2.0768 1.9967 1.9967 1.8153 0.8767 0.8767 1.2715 1.0288 0.8705 0.8209 0.8209 0.7269 0.6283 0.6283 0.5388 0.5388 0.0727 0.5351 0.4898 0.4134 0.3782 0.3597 0.1658 0.1683 0.1721 0.2046 0.3253 0.3125 0.3071 0.2934 0.2834 0.2738 0.2671 0.2508 0.2429 0.2361 0.2361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.86870288 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401487.89947905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93109998 PAW double counting = 61645.09299535 -60024.24314157 entropy T*S EENTRO = 0.00141587 eigenvalues EBANDS = -2620.64837142 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76060664 eV energy without entropy = -416.76202251 energy(sigma->0) = -416.76107860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3127 total energy-change (2. order) :-0.2405390E-04 (-0.5150865E-07) number of electron 674.0000009 magnetization 0.0003972 augmentation part 200.1793557 magnetization 0.0001318 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.162280 electrons x Angstroem Tr[quadrupol] -14406.423896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000770 eV added-field ion interaction 8.210013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97764E-04 rms(broyden)= 0.92456E-04 rms(prec ) = 0.11897E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2057 10.0771 8.7843 3.7874 3.4073 2.3549 2.0216 2.0216 1.8402 1.4007 0.8617 0.8617 0.9896 0.9031 0.9031 0.8396 0.7703 0.6374 0.6374 0.5551 0.5551 0.0731 0.5825 0.5278 0.4171 0.1658 0.1717 0.1683 0.3824 0.3665 0.3579 0.2045 0.3256 0.3098 0.3098 0.2914 0.2315 0.2359 0.2429 0.2504 0.2750 0.2667 0.2715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.86146811 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401487.98460664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93116875 PAW double counting = 61645.08734936 -60024.23756150 entropy T*S EENTRO = 0.00141675 eigenvalues EBANDS = -2620.55603687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76063070 eV energy without entropy = -416.76204744 energy(sigma->0) = -416.76110295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2830 total energy-change (2. order) :-0.9218464E-05 (-0.2953642E-07) number of electron 674.0000009 magnetization 0.0003972 augmentation part 200.1793557 magnetization 0.0001318 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.162170 electrons x Angstroem Tr[quadrupol] -14406.427128 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000769 eV added-field ion interaction 8.204421 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.85587689 Ewald energy TEWEN = 351652.18553802 -Hartree energ DENC = -401488.04064894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93119978 PAW double counting = 61645.08901746 -60024.23934190 entropy T*S EENTRO = 0.00141748 eigenvalues EBANDS = -2620.49433202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76063992 eV energy without entropy = -416.76205739 energy(sigma->0) = -416.76111241 -------------------------------------------------------------------------------------------------------- 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 -73.9924 2 -73.9910 3 -73.9947 4 -73.9878 5 -73.9884 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5.1812 0.00000 408 5.2322 0.00000 409 5.2479 0.00000 410 5.2685 0.00000 411 5.3353 0.00000 412 5.3667 0.00000 413 5.5589 0.00000 414 5.5985 0.00000 415 5.6496 0.00000 416 5.7180 0.00000 417 5.7447 0.00000 418 5.7728 0.00000 419 5.8222 0.00000 420 5.9100 0.00000 421 5.9831 0.00000 422 6.0361 0.00000 423 6.1382 0.00000 424 6.2302 0.00000 425 6.2801 0.00000 426 6.3071 0.00000 427 6.3339 0.00000 428 6.3647 0.00000 429 6.4136 0.00000 430 6.5859 0.00000 431 6.7525 0.00000 432 6.7918 0.00000 433 6.8139 0.00000 434 6.8598 0.00000 435 6.9028 0.00000 436 6.9789 0.00000 437 7.0372 0.00000 438 7.0447 0.00000 439 7.0568 0.00000 440 7.0718 0.00000 441 7.1262 0.00000 442 7.1844 0.00000 443 7.2540 0.00000 444 7.2757 0.00000 445 7.3516 0.00000 446 7.3962 0.00000 447 7.4173 0.00000 448 7.4853 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -23.2256 1.00000 2 -22.2855 1.00000 3 -21.5096 1.00000 4 -19.7233 1.00000 5 -10.9165 1.00000 6 -10.3894 1.00000 7 -9.6963 1.00000 8 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----------------------------------------------------------------------------- | | | 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 !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.70603 E6 (eV) : -19.9299 E8 (eV) : -17.7761 % 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 387255.47573386455.59576************ -326.64666 192.18074 182.95729 Hartree397412.72602396740.78421************ -167.47036 127.32464 188.40349 E(xc) -2990.98811 -2991.57250 -3010.44776 -0.57924 0.23757 -0.07593 Local ************************802542.00512 464.05152 -308.59924 -375.10860 n-local 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-.514E+01 -.432E-05 -.491E-04 0.418E-03 ----------------------------------------------------------------------------------------------- -.379E+02 0.622E+01 0.161E+02 -.625E-12 -.284E-12 -.182E-11 0.379E+02 -.622E+01 -.161E+02 0.253E-03 -.126E-03 -.657E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05316 6.38691 0.00965 -0.006412 0.007009 -0.093754 9.66751 8.78654 0.00921 -0.000347 -0.005599 -0.101549 8.28202 6.38672 0.00994 0.003002 0.006630 -0.088106 6.89597 8.78729 0.00804 -0.001756 0.003536 -0.111487 12.43890 3.98567 0.01000 0.000804 -0.003661 -0.078328 11.05293 1.58555 0.00815 -0.001565 0.003104 -0.102787 9.66762 3.98591 0.00834 0.000306 -0.001801 -0.107687 2.73777 1.58570 0.00978 -0.003287 0.008915 -0.081291 15.21091 8.78778 0.00908 -0.002133 0.006529 -0.098169 13.82490 6.38717 0.00982 -0.005258 0.005247 -0.084571 12.43921 8.78696 0.00861 -0.001839 0.001628 -0.103810 5.51004 6.38696 0.01013 0.001441 0.004667 -0.080007 8.28238 1.58518 0.00855 0.003248 -0.001925 -0.102002 6.89637 3.98596 0.01015 0.000750 0.000496 -0.080420 5.51035 1.58534 0.00997 -0.000654 -0.001841 -0.082132 4.12406 3.98607 0.00900 -0.004131 0.000593 -0.092583 12.43900 7.18522 2.29222 -0.000702 -0.014290 0.031896 11.05413 4.78612 2.29144 0.010614 -0.008067 0.023436 9.66761 7.18599 2.29416 0.000475 -0.006770 0.056832 13.82779 4.78468 2.29689 0.014413 -0.019039 0.073582 11.05249 9.58638 2.29192 -0.006545 -0.003656 0.030938 4.12383 2.38801 2.29609 0.000915 0.016008 0.080459 8.28267 9.58698 2.29096 0.008352 0.006873 0.013232 12.44371 2.38788 2.29607 0.051073 0.022289 0.081464 8.28144 4.78675 2.29200 -0.002980 -0.004963 0.030139 6.89615 7.18622 2.29230 0.003926 -0.007379 0.040629 5.50784 4.78500 2.29621 -0.009037 -0.013325 0.051566 15.21116 7.18308 2.29305 -0.001282 -0.025916 0.026180 9.66855 2.38470 2.29158 0.008101 -0.002405 0.035079 13.82560 9.58712 2.29201 -0.000239 -0.000092 0.031152 6.89283 2.38688 2.29338 -0.026829 0.009694 0.036095 16.59719 9.58677 2.29132 0.008650 0.003227 0.022988 5.50350 3.18269 4.55540 0.003890 0.000136 0.057256 4.12659 5.57791 4.55703 -0.001318 0.030157 0.005341 2.75188 3.18642 4.56900 0.040007 0.011867 0.140693 12.43876 5.57999 4.54369 -0.008037 -0.005781 0.062653 6.90050 0.78152 4.54022 -0.001615 0.004894 0.072956 11.05607 7.98079 4.54282 0.002122 0.006309 0.056040 4.12468 0.77707 4.54267 -0.001783 -0.004286 0.068766 13.82849 7.98235 4.53845 0.002170 0.014375 0.048827 9.66804 5.57758 4.54551 -0.002966 -0.004217 0.071437 8.28601 3.17643 4.53594 -0.006856 -0.007485 0.059345 6.89814 5.58307 4.54524 0.020434 -0.005428 0.034088 11.05623 3.17798 4.54016 0.007630 0.000684 0.061891 8.28128 7.98087 4.54355 -0.005634 0.005201 0.056662 1.35119 0.78149 4.53872 0.009600 0.003922 0.066685 5.50829 7.98306 4.53956 0.001015 0.026033 0.021990 9.66923 0.78059 4.54684 0.000777 0.001324 0.057876 6.92089 3.96766 6.81670 -0.049323 0.011513 -0.205615 5.51780 1.55358 6.83710 -0.007122 0.028436 0.018739 4.12257 3.97162 6.88814 0.012183 0.128039 0.017646 8.28715 1.56991 6.85532 0.006388 -0.006757 -0.020234 5.52346 6.39525 6.83390 0.041341 0.053076 -0.119512 15.21121 8.77845 6.84413 0.011071 -0.004176 0.009803 13.81216 6.38793 6.83394 0.005423 0.021164 -0.050886 12.44146 8.77287 6.84355 0.003133 0.010537 -0.008795 2.73281 1.55524 6.83918 0.011805 0.014318 0.028943 12.42373 3.97383 6.84144 0.006095 0.005626 0.014809 11.05458 1.57185 6.84613 -0.007344 0.004110 -0.008595 9.67458 3.97223 6.85121 0.012019 0.011262 -0.023798 9.66987 8.76803 6.84463 -0.009071 -0.001318 -0.011253 8.29063 6.37469 6.85960 -0.009794 -0.001658 0.058399 6.89959 8.77416 6.84261 -0.002591 -0.008255 -0.004629 11.05217 6.37429 6.84707 -0.015905 -0.002537 -0.011959 7.54787 3.51984 9.50205 1.866113 -2.322519 -1.001497 7.53966 5.11688 9.18452 -0.108946 -1.159426 0.312534 5.36199 4.39276 9.40213 -0.314416 -0.196156 -0.360922 4.18767 5.39465 9.34549 -0.315352 0.183178 -0.162283 7.10483 4.31848 9.65689 -2.309904 3.332213 -1.369925 4.39949 4.46622 9.13772 0.299361 -0.317136 0.549353 8.73585 4.24353 11.46309 -3.061559 0.846810 1.446031 6.45843 5.50999 11.94709 0.068570 1.402193 0.153107 7.21364 4.31509 11.71931 3.767316 -2.095958 0.631046 ----------------------------------------------------------------------------------- total drift: 0.000621 0.000334 -0.001423 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.4666740567 eV energy without entropy= -454.4680915336 energy(sigma->0) = -454.46714655 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.216 7.203 7.794 2 0.376 0.216 7.203 7.794 3 0.376 0.216 7.202 7.794 4 0.376 0.215 7.203 7.794 5 0.376 0.215 7.203 7.793 6 0.376 0.215 7.205 7.795 7 0.376 0.215 7.203 7.794 8 0.375 0.215 7.203 7.794 9 0.376 0.215 7.204 7.795 10 0.375 0.215 7.203 7.794 11 0.376 0.215 7.203 7.794 12 0.376 0.215 7.203 7.794 13 0.376 0.215 7.204 7.795 14 0.376 0.215 7.203 7.794 15 0.375 0.215 7.203 7.794 16 0.376 0.215 7.203 7.794 17 0.367 0.276 7.198 7.840 18 0.366 0.275 7.199 7.840 19 0.367 0.275 7.198 7.840 20 0.366 0.274 7.199 7.839 21 0.366 0.275 7.198 7.840 22 0.366 0.275 7.198 7.839 23 0.366 0.275 7.199 7.841 24 0.366 0.274 7.200 7.840 25 0.366 0.275 7.198 7.840 26 0.367 0.275 7.198 7.840 27 0.366 0.275 7.199 7.839 28 0.366 0.275 7.200 7.841 29 0.367 0.276 7.196 7.839 30 0.366 0.276 7.197 7.839 31 0.366 0.275 7.201 7.841 32 0.366 0.276 7.197 7.839 33 0.366 0.274 7.196 7.836 34 0.365 0.273 7.200 7.838 35 0.366 0.275 7.190 7.831 36 0.366 0.274 7.198 7.837 37 0.366 0.273 7.199 7.838 38 0.365 0.273 7.198 7.836 39 0.366 0.274 7.198 7.837 40 0.366 0.274 7.199 7.839 41 0.365 0.272 7.199 7.836 42 0.366 0.274 7.198 7.838 43 0.366 0.274 7.199 7.838 44 0.366 0.273 7.198 7.838 45 0.365 0.272 7.200 7.837 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.199 7.839 48 0.366 0.274 7.199 7.838 49 0.375 0.221 7.219 7.814 50 0.375 0.213 7.208 7.796 51 0.352 0.228 7.179 7.759 52 0.376 0.215 7.204 7.796 53 0.374 0.214 7.218 7.806 54 0.376 0.215 7.202 7.792 55 0.376 0.214 7.211 7.802 56 0.376 0.216 7.200 7.792 57 0.374 0.213 7.206 7.793 58 0.375 0.213 7.207 7.794 59 0.376 0.215 7.202 7.792 60 0.376 0.217 7.203 7.796 61 0.376 0.215 7.200 7.792 62 0.378 0.218 7.205 7.802 63 0.376 0.216 7.199 7.792 64 0.376 0.216 7.200 7.792 65 1.222 0.708 0.405 2.335 66 1.077 0.565 0.309 1.951 67 1.140 0.673 0.336 2.148 68 1.173 0.629 0.354 2.157 69 0.147 0.649 0.000 0.796 70 0.147 0.639 0.000 0.787 71 0.155 0.615 0.000 0.771 72 0.154 0.627 0.000 0.781 73 0.526 0.678 0.106 1.310 -------------------------------------------------- tot 29.45 21.47 462.36 513.28 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): 6690.675 User time (sec): 5548.526 System time (sec): 1142.149 Elapsed time (sec): 6692.325 Maximum memory used (kb): 218220. Average memory used (kb): N/A Minor page faults: 424752 Major page faults: 8 Voluntary context switches: 3478