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 2024.09.23 18:05:03 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 0.658 0.661 0.001- 7 2.77 3 2.77 5 2.77 2 2.77 10 2.77 11 2.77 17 2.80 19 2.81 18 2.81 2 0.409 0.912 0.001- 11 2.77 15 2.77 8 2.77 3 2.77 4 2.77 1 2.77 23 2.80 21 2.80 19 2.81 3 0.408 0.662 0.002- 1 2.77 4 2.77 12 2.77 14 2.77 2 2.77 7 2.77 19 2.79 25 2.80 26 2.81 4 0.159 0.911 0.002- 12 2.77 3 2.77 9 2.77 8 2.77 2 2.77 6 2.77 23 2.78 32 2.80 26 2.82 5 0.908 0.411 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.78 10 2.78 20 2.79 18 2.81 24 2.81 6 0.909 0.161 0.001- 5 2.77 13 2.77 9 2.77 8 2.77 7 2.77 4 2.77 24 2.79 29 2.80 32 2.83 7 0.659 0.412 0.002- 5 2.77 1 2.77 14 2.77 6 2.77 13 2.77 3 2.77 18 2.79 29 2.81 25 2.81 8 0.158 0.161 0.001- 6 2.77 2 2.77 4 2.77 16 2.77 5 2.77 15 2.77 22 2.80 24 2.80 23 2.81 9 0.909 0.912 0.002- 12 2.77 6 2.77 4 2.77 10 2.77 13 2.77 11 2.77 30 2.79 32 2.79 28 2.81 10 0.908 0.662 0.002- 11 2.77 9 2.77 1 2.77 16 2.77 12 2.77 5 2.78 20 2.79 17 2.79 28 2.81 11 0.658 0.912 0.002- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.159 0.662 0.002- 4 2.77 9 2.77 3 2.77 14 2.77 10 2.77 16 2.77 27 2.80 28 2.80 26 2.80 13 0.659 0.161 0.002- 6 2.77 9 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.80 31 2.80 30 2.81 14 0.409 0.412 0.002- 7 2.77 3 2.77 13 2.77 12 2.77 16 2.77 15 2.77 31 2.80 27 2.80 25 2.80 15 0.409 0.161 0.001- 11 2.77 2 2.77 16 2.77 13 2.77 8 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.159 0.411 0.001- 8 2.77 15 2.77 10 2.77 14 2.77 12 2.77 5 2.78 20 2.79 22 2.80 27 2.81 17 0.742 0.744 0.080- 30 2.77 36 2.77 38 2.77 19 2.77 21 2.77 40 2.77 20 2.77 28 2.78 18 2.78 10 2.79 1 2.80 11 2.80 18 0.742 0.494 0.081- 36 2.75 29 2.77 25 2.77 20 2.77 24 2.77 41 2.77 17 2.78 19 2.78 44 2.78 7 2.79 5 2.81 1 2.81 19 0.492 0.745 0.081- 38 2.76 23 2.77 21 2.77 17 2.77 45 2.77 25 2.78 26 2.78 18 2.78 41 2.78 3 2.79 1 2.81 2 2.81 20 0.992 0.494 0.080- 35 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77 18 2.77 34 2.78 24 2.78 10 2.79 16 2.79 5 2.79 21 0.492 0.994 0.081- 39 2.76 19 2.77 23 2.77 30 2.77 31 2.77 37 2.77 22 2.77 17 2.77 38 2.77 11 2.80 2 2.80 15 2.80 22 0.242 0.244 0.080- 35 2.76 23 2.77 33 2.77 21 2.77 27 2.77 20 2.77 31 2.77 24 2.78 39 2.78 15 2.79 16 2.80 8 2.80 23 0.242 0.994 0.080- 39 2.76 19 2.77 22 2.77 21 2.77 24 2.77 32 2.77 46 2.77 26 2.78 4 2.78 45 2.79 2 2.80 8 2.81 24 0.992 0.243 0.080- 35 2.75 29 2.77 23 2.77 18 2.77 32 2.78 22 2.78 20 2.78 46 2.78 6 2.79 44 2.79 8 2.80 5 2.81 25 0.491 0.495 0.081- 41 2.76 26 2.77 42 2.77 27 2.77 18 2.77 31 2.77 19 2.78 29 2.78 43 2.79 14 2.80 3 2.80 7 2.81 26 0.242 0.744 0.082- 45 2.75 32 2.76 28 2.76 25 2.77 27 2.77 19 2.78 43 2.78 23 2.78 47 2.78 12 2.80 3 2.81 4 2.82 27 0.242 0.494 0.081- 34 2.76 33 2.77 28 2.77 26 2.77 25 2.77 22 2.77 20 2.77 31 2.77 43 2.78 12 2.80 14 2.80 16 2.81 28 0.992 0.744 0.081- 40 2.76 34 2.76 32 2.76 26 2.76 27 2.77 20 2.77 30 2.77 17 2.78 47 2.79 12 2.80 9 2.81 10 2.81 29 0.742 0.244 0.081- 44 2.77 24 2.77 42 2.77 18 2.77 30 2.77 31 2.77 48 2.78 32 2.78 25 2.78 13 2.80 6 2.80 7 2.81 30 0.742 0.994 0.081- 37 2.76 40 2.77 48 2.77 17 2.77 21 2.77 29 2.77 31 2.77 32 2.77 28 2.77 9 2.79 11 2.80 13 2.81 31 0.492 0.244 0.081- 33 2.76 21 2.77 30 2.77 29 2.77 37 2.77 27 2.77 42 2.77 22 2.77 25 2.77 14 2.80 15 2.80 13 2.80 32 0.993 0.993 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 9 2.79 4 2.80 47 2.81 6 2.83 33 0.326 0.326 0.158- 31 2.76 37 2.76 27 2.77 39 2.77 51 2.77 22 2.77 43 2.77 34 2.78 42 2.78 35 2.79 49 2.80 50 2.81 34 0.076 0.576 0.158- 47 2.76 28 2.76 27 2.76 43 2.77 20 2.78 36 2.78 33 2.78 35 2.78 40 2.78 51 2.78 55 2.78 53 2.84 35 0.074 0.326 0.157- 24 2.75 44 2.76 22 2.76 51 2.76 46 2.77 36 2.77 20 2.77 39 2.77 34 2.78 33 2.79 58 2.82 57 2.83 36 0.825 0.576 0.158- 18 2.75 41 2.77 35 2.77 17 2.77 44 2.77 55 2.77 20 2.77 38 2.77 34 2.78 40 2.78 58 2.81 64 2.82 37 0.576 0.077 0.158- 30 2.76 33 2.76 40 2.77 48 2.77 42 2.77 21 2.77 31 2.77 38 2.78 39 2.78 50 2.79 52 2.80 56 2.81 38 0.576 0.826 0.158- 19 2.76 17 2.77 45 2.77 40 2.77 36 2.77 21 2.77 41 2.77 39 2.78 37 2.78 56 2.80 61 2.80 64 2.81 39 0.325 0.077 0.158- 23 2.76 21 2.76 33 2.77 45 2.77 35 2.77 38 2.78 46 2.78 22 2.78 37 2.78 50 2.80 57 2.80 61 2.82 40 0.825 0.827 0.158- 28 2.76 37 2.77 30 2.77 48 2.77 38 2.77 17 2.77 47 2.77 55 2.78 34 2.78 36 2.78 56 2.80 54 2.80 41 0.575 0.576 0.159- 25 2.76 42 2.76 36 2.77 44 2.77 45 2.77 18 2.77 38 2.77 43 2.78 19 2.78 64 2.79 62 2.80 60 2.83 42 0.576 0.327 0.159- 44 2.76 41 2.76 29 2.77 25 2.77 37 2.77 48 2.77 31 2.77 33 2.78 43 2.78 49 2.79 60 2.82 52 2.82 43 0.325 0.576 0.160- 47 2.75 34 2.77 33 2.77 26 2.78 41 2.78 42 2.78 45 2.78 27 2.78 25 2.79 62 2.79 49 2.79 53 2.81 44 0.825 0.326 0.159- 42 2.76 35 2.76 48 2.76 29 2.77 36 2.77 41 2.77 46 2.77 18 2.78 58 2.79 24 2.79 59 2.81 60 2.82 45 0.326 0.827 0.159- 26 2.75 46 2.77 39 2.77 38 2.77 47 2.77 19 2.77 41 2.77 43 2.78 23 2.79 61 2.79 63 2.80 62 2.81 46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 44 2.77 23 2.77 39 2.78 47 2.78 24 2.78 57 2.79 59 2.81 63 2.82 47 0.077 0.824 0.160- 43 2.75 34 2.76 40 2.77 45 2.77 54 2.78 63 2.78 26 2.78 46 2.78 48 2.79 28 2.79 53 2.81 32 2.81 48 0.826 0.076 0.159- 32 2.76 46 2.76 44 2.76 30 2.77 40 2.77 37 2.77 42 2.77 29 2.78 47 2.79 59 2.80 54 2.80 52 2.81 49 0.412 0.405 0.237- 52 2.74 50 2.76 60 2.76 42 2.79 53 2.79 43 2.79 33 2.80 62 2.80 51 2.80 50 0.410 0.157 0.237- 56 2.76 49 2.76 51 2.76 61 2.76 52 2.78 57 2.78 37 2.79 39 2.80 33 2.81 51 0.159 0.405 0.236- 57 2.74 50 2.76 58 2.76 35 2.76 33 2.77 34 2.78 53 2.79 49 2.80 55 2.81 52 0.660 0.158 0.238- 49 2.74 54 2.75 59 2.77 56 2.77 60 2.77 50 2.78 37 2.80 48 2.81 42 2.82 53 0.160 0.656 0.239- 68 2.71 49 2.79 62 2.79 51 2.79 55 2.80 54 2.80 63 2.80 47 2.81 43 2.81 34 2.84 54 0.908 0.910 0.238- 52 2.75 56 2.77 59 2.77 47 2.78 63 2.79 55 2.79 40 2.80 48 2.80 53 2.80 55 0.906 0.659 0.236- 64 2.75 56 2.76 58 2.76 36 2.77 40 2.78 34 2.78 54 2.79 53 2.80 51 2.81 56 0.658 0.909 0.237- 50 2.76 55 2.76 54 2.77 61 2.77 52 2.77 64 2.78 38 2.80 40 2.80 37 2.81 57 0.159 0.158 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.83 58 0.908 0.408 0.237- 60 2.76 51 2.76 59 2.76 55 2.76 64 2.77 57 2.78 44 2.79 36 2.81 35 2.82 59 0.909 0.159 0.238- 58 2.76 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 44 2.81 46 2.81 60 0.659 0.409 0.239- 65 2.57 58 2.76 62 2.76 49 2.76 59 2.77 64 2.77 52 2.77 42 2.82 44 2.82 41 2.83 61 0.409 0.909 0.238- 63 2.76 50 2.76 62 2.77 64 2.77 56 2.77 57 2.77 45 2.79 38 2.80 39 2.82 62 0.411 0.658 0.238- 66 2.24 64 2.75 60 2.76 61 2.77 63 2.78 43 2.79 53 2.79 41 2.80 49 2.80 45 2.81 63 0.160 0.909 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.80 53 2.80 46 2.82 64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 38 2.81 36 2.82 65 0.623 0.330 0.318- 71 1.01 60 2.57 66 0.454 0.590 0.312- 69 1.02 62 2.24 67 0.236 0.538 0.327- 70 1.01 68 1.59 68 0.131 0.701 0.331- 70 0.97 67 1.59 53 2.71 69 0.452 0.597 0.347- 66 1.02 70 0.147 0.619 0.314- 68 0.97 67 1.01 71 0.624 0.340 0.352- 65 1.01 72 0.369 0.427 0.356- 73 0.477 0.458 0.373- 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 : 3092.6658 direct lattice vectors reciprocal lattice vectors 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 position of ions in fractional coordinates (direct lattice) 0.658403100 0.661425160 0.001332910 0.408501530 0.911637500 0.001295890 0.408477370 0.661690070 0.002061570 0.158593640 0.911466250 0.002091610 0.908272280 0.411408690 0.001092100 0.908541440 0.161464460 0.001392670 0.658617100 0.411526110 0.001552480 0.158448920 0.161492660 0.000934990 0.908610870 0.911528700 0.002135230 0.908367160 0.661698840 0.001532990 0.658340820 0.911564270 0.001556590 0.158575440 0.661720440 0.002098470 0.658655200 0.161488110 0.001504440 0.408747420 0.411589740 0.001868250 0.408599330 0.161397980 0.001462560 0.158550730 0.411477710 0.001301630 0.741917720 0.744195960 0.080426230 0.741889690 0.493856180 0.080510790 0.491729710 0.744707470 0.080627450 0.991874280 0.494085270 0.080008910 0.491965610 0.994228790 0.080580950 0.241942210 0.244073190 0.080097340 0.242231090 0.994237880 0.080426830 0.991943980 0.243447640 0.080147720 0.491477230 0.494539080 0.081072980 0.241791150 0.743795870 0.081653940 0.241953600 0.494047970 0.080812720 0.992411070 0.743806910 0.081244440 0.742312790 0.243698910 0.080612870 0.741961900 0.993909400 0.080762370 0.492123600 0.244033030 0.080587360 0.992772290 0.992748090 0.081246660 0.326300620 0.325656500 0.158060810 0.075563370 0.575856910 0.158387940 0.074290490 0.325846790 0.157397110 0.825078810 0.575905980 0.157827980 0.576002930 0.076946200 0.158425660 0.575558830 0.826417000 0.158315780 0.325198800 0.076685610 0.158140790 0.825180250 0.827007410 0.158464470 0.575435690 0.576194940 0.158585010 0.576361000 0.326629390 0.158511090 0.324762190 0.576304600 0.159604020 0.825182190 0.326073650 0.158598940 0.325536040 0.826761930 0.158740190 0.075223670 0.075874570 0.158363670 0.076725330 0.824099970 0.160373460 0.826159400 0.076248980 0.158554120 0.411621450 0.405363140 0.237440050 0.409692470 0.157431440 0.237371920 0.159100380 0.404849580 0.235637750 0.659678590 0.158356220 0.238042690 0.159722320 0.656325860 0.239436080 0.907576180 0.909959990 0.237837790 0.906463860 0.658678950 0.236246760 0.658482000 0.909120990 0.237499130 0.158846460 0.157873330 0.237263110 0.908289200 0.408429580 0.237341080 0.908945750 0.158863600 0.237930480 0.659255140 0.408529460 0.238711730 0.409070610 0.908517420 0.237564320 0.410609820 0.658282700 0.238001120 0.159506590 0.909380920 0.238130770 0.658491500 0.658805670 0.237622060 0.622769050 0.329957710 0.318033670 0.454233330 0.589531070 0.311693460 0.235674700 0.538451730 0.326933700 0.131489460 0.701023700 0.331409390 0.452289000 0.597198550 0.346774260 0.146842670 0.619234520 0.314215520 0.623684440 0.340216730 0.352427070 0.369374260 0.427428980 0.356379180 0.477295080 0.458008850 0.373453290 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) 0.030065517 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000 0.000000000 0.034716668 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420548 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716668 0.034716668 0.034420548 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 = 0.985184 1.861727 13.205632 0.970587 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 11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000 5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000 0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548 length of vectors 11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735834 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 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) 0.65840310 0.66142516 0.00133291 0.40850153 0.91163750 0.00129589 0.40847737 0.66169007 0.00206157 0.15859364 0.91146625 0.00209161 0.90827228 0.41140869 0.00109210 0.90854144 0.16146446 0.00139267 0.65861710 0.41152611 0.00155248 0.15844892 0.16149266 0.00093499 0.90861087 0.91152870 0.00213523 0.90836716 0.66169884 0.00153299 0.65834082 0.91156427 0.00155659 0.15857544 0.66172044 0.00209847 0.65865520 0.16148811 0.00150444 0.40874742 0.41158974 0.00186825 0.40859933 0.16139798 0.00146256 0.15855073 0.41147771 0.00130163 0.74191772 0.74419596 0.08042623 0.74188969 0.49385618 0.08051079 0.49172971 0.74470747 0.08062745 0.99187428 0.49408527 0.08000891 0.49196561 0.99422879 0.08058095 0.24194221 0.24407319 0.08009734 0.24223109 0.99423788 0.08042683 0.99194398 0.24344764 0.08014772 0.49147723 0.49453908 0.08107298 0.24179115 0.74379587 0.08165394 0.24195360 0.49404797 0.08081272 0.99241107 0.74380691 0.08124444 0.74231279 0.24369891 0.08061287 0.74196190 0.99390940 0.08076237 0.49212360 0.24403303 0.08058736 0.99277229 0.99274809 0.08124666 0.32630062 0.32565650 0.15806081 0.07556337 0.57585691 0.15838794 0.07429049 0.32584679 0.15739711 0.82507881 0.57590598 0.15782798 0.57600293 0.07694620 0.15842566 0.57555883 0.82641700 0.15831578 0.32519880 0.07668561 0.15814079 0.82518025 0.82700741 0.15846447 0.57543569 0.57619494 0.15858501 0.57636100 0.32662939 0.15851109 0.32476219 0.57630460 0.15960402 0.82518219 0.32607365 0.15859894 0.32553604 0.82676193 0.15874019 0.07522367 0.07587457 0.15836367 0.07672533 0.82409997 0.16037346 0.82615940 0.07624898 0.15855412 0.41162145 0.40536314 0.23744005 0.40969247 0.15743144 0.23737192 0.15910038 0.40484958 0.23563775 0.65967859 0.15835622 0.23804269 0.15972232 0.65632586 0.23943608 0.90757618 0.90995999 0.23783779 0.90646386 0.65867895 0.23624676 0.65848200 0.90912099 0.23749913 0.15884646 0.15787333 0.23726311 0.90828920 0.40842958 0.23734108 0.90894575 0.15886360 0.23793048 0.65925514 0.40852946 0.23871173 0.40907061 0.90851742 0.23756432 0.41060982 0.65828270 0.23800112 0.15950659 0.90938092 0.23813077 0.65849150 0.65880567 0.23762206 0.62276905 0.32995771 0.31803367 0.45423333 0.58953107 0.31169346 0.23567470 0.53845173 0.32693370 0.13148946 0.70102370 0.33140939 0.45228900 0.59719855 0.34677426 0.14684267 0.61923452 0.31421552 0.62368444 0.34021673 0.35242707 0.36937426 0.42742898 0.35637918 0.47729508 0.45800885 0.37345329 position of ions in cartesian coordinates (Angst): 10.96622465 6.35069745 0.03872425 9.58263059 8.75312023 0.03764873 8.19679200 6.35324099 0.05989358 6.81097790 8.75147597 0.06076632 12.35054539 3.95015533 0.03172814 10.96797654 1.55030682 0.04046042 9.58329470 3.95128274 0.04510329 2.65193334 1.55057758 0.02716372 15.12668889 8.75207558 0.06203358 13.73906790 6.35332520 0.04453706 12.35216746 8.75241711 0.04522270 5.42632305 6.35353259 0.06096562 8.19764430 1.55053389 0.04370761 6.81336768 3.95189369 0.05427717 5.42480065 1.54966851 0.04249090 4.03884138 3.95081803 0.03781549 12.35097843 7.14542426 2.33657607 10.96292195 4.74177787 2.33903274 9.58000492 7.15033555 2.34242200 13.73574564 4.74397748 2.32445192 10.96582894 9.54612347 2.34107106 4.03539588 2.34347751 2.32702102 8.19709809 9.54621075 2.33659350 12.34712157 2.33747127 2.32848468 8.19041008 4.74833476 2.35536572 6.80390810 7.14158279 2.37224401 5.42124451 4.74361934 2.34780454 15.12601606 7.14168879 2.36034705 9.58087884 2.33988385 2.34199841 13.73574187 9.54305684 2.34634175 6.80890890 2.34309191 2.34125729 16.51001351 9.53190648 2.36041154 5.42292189 3.12680259 4.59204797 4.02999660 5.52911082 4.60155189 2.62996605 3.12862967 4.57276589 12.34007012 5.52958197 4.58528370 6.81263325 0.73880171 4.60264775 10.96236243 7.93487254 4.59945547 4.03054878 0.73629964 4.59437159 13.73316265 7.94054138 4.60377527 9.57390406 5.53235643 4.60727725 8.20070907 3.13614383 4.60512969 6.79532034 5.53340934 4.63688195 10.95628360 3.13080787 4.60768195 8.19229728 7.93818439 4.61178560 1.25460396 0.72851241 4.60084679 5.41900179 7.91262549 4.65923604 9.58222760 0.73210732 4.60637982 6.81071492 3.89210876 6.89820646 5.41493187 1.51158363 6.89622712 4.00819259 3.88717780 6.84584530 8.19162905 1.52046294 6.91571461 5.40913382 6.30173634 6.95619595 15.10652132 8.73701356 6.90976177 13.70122561 6.32432962 6.86353851 12.34018851 8.72895787 6.89992288 2.63627725 1.51582645 6.89306593 12.33421844 3.92155130 6.89533114 10.95804135 1.52533457 6.91245463 9.57375681 3.92251030 6.93515183 9.57164392 8.72316267 6.90181680 8.20154567 6.32052501 6.91450690 6.80953977 8.73145360 6.91827354 10.95268372 6.32554632 6.90349429 8.73368077 3.16810081 9.23964561 8.30407396 5.66040376 9.05544721 5.59778095 5.16996364 9.49821296 5.34389915 6.73090426 9.62824256 8.32502166 5.73402335 10.07462911 5.06072451 5.94560251 9.12871914 8.80069996 3.26660316 10.23885689 6.46464547 4.10397472 10.35367522 7.83067057 4.39758844 10.84971932 -------------------------------------------------------------------------------------------------------- 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 4544 (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) : 0.4231143E+04 (-0.2539285E+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 234, dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem Tr[quadrupol] -14241.992814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009632 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66201504 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406693.90049023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16768156 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00196601 eigenvalues EBANDS = 2477.00305348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.14335828 eV energy without entropy = 4231.14532428 energy(sigma->0) = 4231.14401361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4335984E+04 (-0.3932205E+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 234, dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem Tr[quadrupol] -14241.992814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009632 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66201504 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406693.90049023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16768156 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00170425 eigenvalues EBANDS = -1858.98101965 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.84045310 eV energy without entropy = -104.83874885 energy(sigma->0) = -104.83988501 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) :-0.3221220E+03 (-0.3016008E+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 234, dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem Tr[quadrupol] -14241.992814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009632 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66201504 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406693.90049023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16768156 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00778261 eigenvalues EBANDS = -2181.11249687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.96244346 eV energy without entropy = -426.97022607 energy(sigma->0) = -426.96503766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10800 total energy-change (2. order) :-0.8446980E+01 (-0.8342863E+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 234, dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem Tr[quadrupol] -14241.992814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009632 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66201504 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406693.90049023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16768156 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01124194 eigenvalues EBANDS = -2189.56293594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.40942320 eV energy without entropy = -435.42066513 energy(sigma->0) = -435.41317051 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11248 total energy-change (2. order) :-0.3019104E+00 (-0.3007770E+00) number of electron 674.0000010 magnetization 69.7819459 augmentation part 188.6875174 magnetization 54.6345195 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem Tr[quadrupol] -14241.992814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99319E+01 rms(broyden)= 0.99315E+01 rms(prec ) = 0.99986E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66201504 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406693.90049023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.16768156 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01155270 eigenvalues EBANDS = -2189.86515707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.71133357 eV energy without entropy = -435.72288627 energy(sigma->0) = -435.71518447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9721 total energy-change (2. order) : 0.5699175E+02 (-0.1144705E+02) number of electron 674.0000011 magnetization 66.3964296 augmentation part 198.5295470 magnetization 48.0740400 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.051527 electrons x Angstroem Tr[quadrupol] -14233.055065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction 0.107160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67287E+01 rms(broyden)= 0.67285E+01 rms(prec ) = 0.69098E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0695 1.0695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.75946581 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -405967.53638989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.71449927 PAW double counting = 52072.52796815 -50363.70181224 entropy T*S EENTRO = 0.00313775 eigenvalues EBANDS = -2776.84759512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.71958555 eV energy without entropy = -378.72272330 energy(sigma->0) = -378.72063147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9888 total energy-change (2. order) :-0.1154183E+03 (-0.1565577E+02) number of electron 674.0000010 magnetization 63.2737597 augmentation part 194.6094574 magnetization 52.7765881 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.503024 electrons x Angstroem Tr[quadrupol] -14257.401924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007403 eV added-field ion interaction -10.051150 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89284E+01 rms(broyden)= 0.89282E+01 rms(prec ) = 0.99327E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8898 1.4238 0.3557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.59383103 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406791.59044793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.81802155 PAW double counting = 57298.21105689 -55635.95589520 entropy T*S EENTRO = -0.00445390 eigenvalues EBANDS = -1997.57111874 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.13786558 eV energy without entropy = -494.13341168 energy(sigma->0) = -494.13638094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9785 total energy-change (2. order) : 0.1113049E+03 (-0.5723097E+01) number of electron 674.0000010 magnetization 61.1828940 augmentation part 201.5927268 magnetization 46.3928082 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.206708 electrons x Angstroem Tr[quadrupol] -14244.585282 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001250 eV added-field ion interaction 4.130314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30813E+01 rms(broyden)= 0.30811E+01 rms(prec ) = 0.36015E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9554 1.9173 0.6282 0.3207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.78144702 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406188.23582766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.13516139 PAW double counting = 60494.35444993 -58866.77887666 entropy T*S EENTRO = 0.01101922 eigenvalues EBANDS = -2474.46148430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83297032 eV energy without entropy = -382.84398954 energy(sigma->0) = -382.83664339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10261 total energy-change (2. order) :-0.1311519E+03 (-0.4661628E+01) number of electron 674.0000011 magnetization 59.4644005 augmentation part 196.8468596 magnetization 46.9043520 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -3.292591 electrons x Angstroem Tr[quadrupol] -14239.706733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.317160 eV added-field ion interaction -36.319134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88055E+01 rms(broyden)= 0.88053E+01 rms(prec ) = 0.12180E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8330 2.1492 0.7308 0.3165 0.1358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.01608918 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406139.87123089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.05126660 PAW double counting = 61356.49424751 -59732.54300755 entropy T*S EENTRO = -0.01062647 eigenvalues EBANDS = -2608.48271841 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -513.98483929 eV energy without entropy = -513.97421283 energy(sigma->0) = -513.98129714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10376 total energy-change (2. order) : 0.1297883E+03 (-0.2917566E+01) number of electron 674.0000010 magnetization 58.1805129 augmentation part 201.3954891 magnetization 40.5589592 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.589864 electrons x Angstroem Tr[quadrupol] -14246.212885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010179 eV added-field ion interaction 11.786333 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33075E+01 rms(broyden)= 0.33071E+01 rms(prec ) = 0.37537E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7510 2.2101 0.7658 0.3856 0.2876 0.1058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.42853757 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406250.42051631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.32362073 PAW double counting = 62078.61915587 -60461.22499482 entropy T*S EENTRO = 0.00573801 eigenvalues EBANDS = -2414.28920173 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.19651995 eV energy without entropy = -384.20225796 energy(sigma->0) = -384.19843262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9790 total energy-change (2. order) : 0.8598555E+01 (-0.6124360E+00) number of electron 674.0000011 magnetization 57.3437764 augmentation part 201.2469919 magnetization 40.5008450 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.120445 electrons x Angstroem Tr[quadrupol] -14245.623809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000424 eV added-field ion interaction -2.766033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16492E+01 rms(broyden)= 0.16491E+01 rms(prec ) = 0.18417E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7063 2.0081 0.7445 0.7445 0.3179 0.3179 0.1051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.88592543 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406261.46541104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.28782985 PAW double counting = 62299.88320174 -60683.49110906 entropy T*S EENTRO = 0.00436926 eigenvalues EBANDS = -2377.06391235 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.59796543 eV energy without entropy = -375.60233470 energy(sigma->0) = -375.59942185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10267 total energy-change (2. order) :-0.4613203E+01 (-0.4788294E+00) number of electron 674.0000011 magnetization 55.9729607 augmentation part 200.9326449 magnetization 39.6002710 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.229515 electrons x Angstroem Tr[quadrupol] -14244.563623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001541 eV added-field ion interaction -4.586030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13537E+01 rms(broyden)= 0.13536E+01 rms(prec ) = 0.14437E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6940 2.0104 0.7840 0.7840 0.5425 0.3158 0.3158 0.1055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.06481243 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406249.08315830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.22665259 PAW double counting = 61847.30357202 -60224.51726211 entropy T*S EENTRO = -0.00621162 eigenvalues EBANDS = -2395.56071434 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.21116859 eV energy without entropy = -380.20495697 energy(sigma->0) = -380.20909805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10152 total energy-change (2. order) :-0.2684060E+01 (-0.1554934E+00) number of electron 674.0000011 magnetization 53.9617762 augmentation part 200.7537547 magnetization 38.2668086 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.128496 electrons x Angstroem Tr[quadrupol] -14245.404261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000483 eV added-field ion interaction -1.800765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13293E+01 rms(broyden)= 0.13293E+01 rms(prec ) = 0.14091E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6917 2.1096 1.0539 0.6622 0.6622 0.3432 0.3432 0.1055 0.2534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.85113499 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406276.25347641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.16347161 PAW double counting = 61889.84729445 -60266.80925029 entropy T*S EENTRO = -0.00690136 eigenvalues EBANDS = -2372.04864213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.89522841 eV energy without entropy = -382.88832705 energy(sigma->0) = -382.89292796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10020 total energy-change (2. order) :-0.4841424E+00 (-0.5074755E-01) number of electron 674.0000011 magnetization 51.7650384 augmentation part 200.5657763 magnetization 35.7689228 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.115458 electrons x Angstroem Tr[quadrupol] -14246.764411 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000390 eV added-field ion interaction -0.584599 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93447E+00 rms(broyden)= 0.93445E+00 rms(prec ) = 0.96143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6946 2.1658 1.1086 0.7109 0.7109 0.5708 0.3175 0.3175 0.1055 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.06739456 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406320.86870208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.22754492 PAW double counting = 62083.47738222 -60462.21688346 entropy T*S EENTRO = -0.00968811 eigenvalues EBANDS = -2326.41755956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37937078 eV energy without entropy = -383.36968267 energy(sigma->0) = -383.37614141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10418 total energy-change (2. order) :-0.3036633E+01 (-0.5528770E-01) number of electron 674.0000011 magnetization 48.0124467 augmentation part 200.4882242 magnetization 32.3447810 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.124183 electrons x Angstroem Tr[quadrupol] -14247.788480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000451 eV added-field ion interaction 0.482768 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87788E+00 rms(broyden)= 0.87786E+00 rms(prec ) = 0.91114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7001 2.1678 1.1279 1.1279 0.6425 0.6425 0.1055 0.3214 0.3214 0.3283 0.2163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.13469964 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406352.59040949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.04016386 PAW double counting = 62123.22922052 -60502.72822262 entropy T*S EENTRO = -0.00575777 eigenvalues EBANDS = -2295.85683839 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.41600352 eV energy without entropy = -386.41024575 energy(sigma->0) = -386.41408426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11451 total energy-change (2. order) :-0.4846744E+01 (-0.1238647E+00) number of electron 674.0000011 magnetization 43.3930069 augmentation part 200.3703595 magnetization 28.5886505 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.143542 electrons x Angstroem Tr[quadrupol] -14248.932551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000603 eV added-field ion interaction 0.986303 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78044E+00 rms(broyden)= 0.78042E+00 rms(prec ) = 0.83229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7650 2.0948 2.0948 1.1679 0.5896 0.5896 0.6436 0.1055 0.3254 0.3254 0.2661 0.2126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.63808383 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406389.67600994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.22022721 PAW double counting = 62012.09269939 -60391.17672723 entropy T*S EENTRO = -0.00561713 eigenvalues EBANDS = -2261.71654403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.26274717 eV energy without entropy = -391.25713004 energy(sigma->0) = -391.26087479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12052 total energy-change (2. order) :-0.5645181E+01 (-0.2095192E+00) number of electron 674.0000010 magnetization 37.0302113 augmentation part 200.2076399 magnetization 23.3975721 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.202046 electrons x Angstroem Tr[quadrupol] -14249.489275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001194 eV added-field ion interaction -6.448494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64394E+00 rms(broyden)= 0.64392E+00 rms(prec ) = 0.68243E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8675 3.0132 2.6533 1.1065 0.7894 0.6319 0.6319 0.1055 0.3259 0.3259 0.3625 0.2549 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.20269515 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406419.17894178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.88748397 PAW double counting = 61771.35101522 -60148.55973621 entropy T*S EENTRO = -0.01410421 eigenvalues EBANDS = -2228.95748056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.90792769 eV energy without entropy = -396.89382348 energy(sigma->0) = -396.90322629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12625 total energy-change (2. order) :-0.6219920E+01 (-0.3515661E+00) number of electron 674.0000011 magnetization 34.7961814 augmentation part 200.0969197 magnetization 23.5861143 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.240916 electrons x Angstroem Tr[quadrupol] -14250.182186 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001698 eV added-field ion interaction -11.283065 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70334E+00 rms(broyden)= 0.70332E+00 rms(prec ) = 0.72695E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8780 3.8199 2.4684 1.0126 0.9324 0.6149 0.6149 0.1055 0.4025 0.3429 0.3429 0.2973 0.2531 0.2073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.36762054 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406440.08812899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.31295457 PAW double counting = 61503.52295324 -59878.49864531 entropy T*S EENTRO = -0.01913183 eigenvalues EBANDS = -2208.08661014 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.12784720 eV energy without entropy = -403.10871537 energy(sigma->0) = -403.12146992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11019 total energy-change (2. order) :-0.1470244E+01 (-0.5495493E-01) number of electron 674.0000011 magnetization 31.6825819 augmentation part 200.0696787 magnetization 21.3936530 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.259235 electrons x Angstroem Tr[quadrupol] -14250.237229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001966 eV added-field ion interaction -13.687932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67222E+00 rms(broyden)= 0.67221E+00 rms(prec ) = 0.69637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8903 4.4290 2.4129 1.0101 1.0101 0.6078 0.6078 0.4767 0.4767 0.1055 0.3154 0.3154 0.2688 0.2183 0.2094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.96248558 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406440.28526468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.47540738 PAW double counting = 61470.54280873 -59845.30585903 entropy T*S EENTRO = -0.01335082 eigenvalues EBANDS = -2206.33545912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.59809123 eV energy without entropy = -404.58474041 energy(sigma->0) = -404.59364095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11589 total energy-change (2. order) :-0.2517919E+01 (-0.8542027E-01) number of electron 674.0000011 magnetization 25.0861954 augmentation part 200.0346710 magnetization 15.7386689 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.267028 electrons x Angstroem Tr[quadrupol] -14250.351046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002086 eV added-field ion interaction -13.302730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61030E+00 rms(broyden)= 0.61029E+00 rms(prec ) = 0.64005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0547 6.7252 2.2543 1.1483 1.1483 0.8726 0.6673 0.6673 0.5734 0.3501 0.3230 0.3230 0.1055 0.2562 0.2081 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.34756752 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406435.07671201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.58685291 PAW double counting = 61456.05781202 -59830.82847871 entropy T*S EENTRO = -0.00366106 eigenvalues EBANDS = -2212.56053147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.11601008 eV energy without entropy = -407.11234902 energy(sigma->0) = -407.11478973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13229 total energy-change (2. order) :-0.3680203E+01 (-0.2315224E+00) number of electron 674.0000010 magnetization 21.4244749 augmentation part 200.0205887 magnetization 14.5955628 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.266618 electrons x Angstroem Tr[quadrupol] -14250.374569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002080 eV added-field ion interaction -13.282314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57112E+00 rms(broyden)= 0.57110E+00 rms(prec ) = 0.58826E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1530 8.5969 2.1780 1.3821 1.3821 0.8905 0.6735 0.6735 0.5873 0.1055 0.3880 0.3233 0.3233 0.2790 0.2611 0.2081 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.36798933 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406414.33985586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.52748491 PAW double counting = 61460.78037598 -59835.97860365 entropy T*S EENTRO = -0.02704521 eigenvalues EBANDS = -2233.48769923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.79621300 eV energy without entropy = -410.76916779 energy(sigma->0) = -410.78719793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11525 total energy-change (2. order) :-0.1855575E+01 (-0.5733184E-01) number of electron 674.0000010 magnetization 19.8006765 augmentation part 200.0091054 magnetization 14.8609180 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.228213 electrons x Angstroem Tr[quadrupol] -14250.319923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001524 eV added-field ion interaction -9.326318 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57481E+00 rms(broyden)= 0.57481E+00 rms(prec ) = 0.58161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1320 9.1212 2.1833 1.4375 1.4375 0.8565 0.6809 0.6809 0.5954 0.3918 0.3232 0.3232 0.1055 0.2572 0.2572 0.2062 0.2062 0.1795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.32454192 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406393.31146837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.69437393 PAW double counting = 61465.74305167 -59841.28730024 entropy T*S EENTRO = -0.02871983 eigenvalues EBANDS = -2258.14740774 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.65178794 eV energy without entropy = -412.62306810 energy(sigma->0) = -412.64221466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10440 total energy-change (2. order) :-0.1036270E+01 (-0.1026143E-01) number of electron 674.0000010 magnetization 19.0084706 augmentation part 200.0194664 magnetization 14.8487330 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.222355 electrons x Angstroem Tr[quadrupol] -14250.158882 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001446 eV added-field ion interaction -8.423523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56633E+00 rms(broyden)= 0.56633E+00 rms(prec ) = 0.57122E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0698 9.1282 2.1839 1.4377 1.4377 0.8562 0.6811 0.6811 0.5955 0.3915 0.3232 0.3232 0.1055 0.2568 0.2568 0.2063 0.2049 0.1770 0.0097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.22741417 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406382.01137998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.61702126 PAW double counting = 61450.06434095 -59825.64055334 entropy T*S EENTRO = -0.02310890 eigenvalues EBANDS = -2270.28293320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.68805832 eV energy without entropy = -413.66494943 energy(sigma->0) = -413.68035536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10456 total energy-change (2. order) :-0.3945274E+00 (-0.3246420E-02) number of electron 674.0000010 magnetization 17.6460797 augmentation part 200.0249418 magnetization 13.8454858 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.220190 electrons x Angstroem Tr[quadrupol] -14250.069727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001418 eV added-field ion interaction -7.684550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56545E+00 rms(broyden)= 0.56545E+00 rms(prec ) = 0.57102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0633 9.3450 2.1916 1.4351 1.4351 0.8716 0.6817 0.6817 0.5977 0.3524 0.3524 0.1055 0.3907 0.3232 0.3232 0.2672 0.2672 0.2081 0.1968 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.96641442 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406376.97183852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.21750894 PAW double counting = 61434.81686671 -59810.33142004 entropy T*S EENTRO = -0.02015467 eigenvalues EBANDS = -2276.12110325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.08258569 eV energy without entropy = -414.06243101 energy(sigma->0) = -414.07586746 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10876 total energy-change (2. order) :-0.2450257E+00 (-0.3583519E-02) number of electron 674.0000010 magnetization 14.5942226 augmentation part 200.0219713 magnetization 11.3920347 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.219519 electrons x Angstroem Tr[quadrupol] -14249.944008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001410 eV added-field ion interaction -7.661111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56992E+00 rms(broyden)= 0.56992E+00 rms(prec ) = 0.57640E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1257 10.2419 2.1961 1.3936 1.3936 0.9200 0.9200 0.9228 0.6747 0.6747 0.6085 0.4127 0.1055 0.3251 0.3251 0.2899 0.2899 0.2515 0.2082 0.1931 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.98986232 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406370.40325434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.95530112 PAW double counting = 61418.49252697 -59793.96842759 entropy T*S EENTRO = -0.01334864 eigenvalues EBANDS = -2282.74141195 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.32761138 eV energy without entropy = -414.31426274 energy(sigma->0) = -414.32316183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12155 total energy-change (2. order) :-0.4157585E+00 (-0.1061271E-01) number of electron 674.0000010 magnetization 10.5817051 augmentation part 200.0221536 magnetization 8.4310874 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.205304 electrons x Angstroem Tr[quadrupol] -14249.701873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001233 eV added-field ion interaction -7.165029 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53168E+00 rms(broyden)= 0.53168E+00 rms(prec ) = 0.53670E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2218 11.9201 2.1743 1.6158 1.6158 1.2527 1.2527 0.8564 0.6758 0.6758 0.6157 0.4873 0.1055 0.3237 0.3237 0.3436 0.3436 0.2527 0.2527 0.2082 0.1938 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.48612143 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406357.27260632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.48505423 PAW double counting = 61397.78542551 -59773.29675196 entropy T*S EENTRO = 0.00492326 eigenvalues EBANDS = -2296.29667672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.74336983 eV energy without entropy = -414.74829309 energy(sigma->0) = -414.74501092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12206 total energy-change (2. order) :-0.4249544E+00 (-0.1044355E-01) number of electron 674.0000010 magnetization 7.6635845 augmentation part 200.0310042 magnetization 6.1119472 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.169061 electrons x Angstroem Tr[quadrupol] -14249.228532 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000836 eV added-field ion interaction -4.891313 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41475E+00 rms(broyden)= 0.41474E+00 rms(prec ) = 0.42467E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2979 13.8949 2.1124 1.8414 1.8414 1.2936 1.2936 0.7035 0.7035 0.7195 0.6194 0.6194 0.4547 0.1055 0.3234 0.3234 0.3572 0.2836 0.2582 0.2360 0.2081 0.1936 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.76023371 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406335.86085726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94974910 PAW double counting = 61389.64263985 -59765.33478118 entropy T*S EENTRO = 0.01282014 eigenvalues EBANDS = -2319.69926931 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.16832421 eV energy without entropy = -415.18114435 energy(sigma->0) = -415.17259759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11888 total energy-change (2. order) :-0.2261742E+00 (-0.5987931E-02) number of electron 674.0000010 magnetization 6.4955301 augmentation part 200.0545768 magnetization 5.3872204 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.144768 electrons x Angstroem Tr[quadrupol] -14248.596059 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000613 eV added-field ion interaction -3.756544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36365E+00 rms(broyden)= 0.36364E+00 rms(prec ) = 0.38009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3587 15.7271 2.0141 1.8462 1.8462 1.4630 1.4630 0.8404 0.8404 0.7220 0.6488 0.6488 0.5054 0.3650 0.3238 0.3238 0.1055 0.3014 0.2624 0.2513 0.2082 0.1940 0.1829 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.89522578 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406310.19870325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.51481660 PAW double counting = 61420.74368117 -59796.91390733 entropy T*S EENTRO = 0.00858699 eigenvalues EBANDS = -2345.80533909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.39449840 eV energy without entropy = -415.40308538 energy(sigma->0) = -415.39736073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11196 total energy-change (2. order) :-0.5152120E+00 (-0.4287625E-02) number of electron 674.0000010 magnetization 6.1301460 augmentation part 200.0973426 magnetization 5.1285988 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.136803 electrons x Angstroem Tr[quadrupol] -14247.754977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000548 eV added-field ion interaction -3.549847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25370E+00 rms(broyden)= 0.25370E+00 rms(prec ) = 0.27210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4763 18.4564 2.0731 2.0731 1.8570 1.6761 1.6761 0.9499 0.9499 0.6549 0.6549 0.6960 0.5633 0.4728 0.1055 0.3660 0.3239 0.3239 0.3115 0.2566 0.2484 0.2081 0.1936 0.1668 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.10198867 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406279.26962780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.74309730 PAW double counting = 61492.70717106 -59869.65351781 entropy T*S EENTRO = 0.00704690 eigenvalues EBANDS = -2375.90700944 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90971038 eV energy without entropy = -415.91675729 energy(sigma->0) = -415.91205935 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10828 total energy-change (2. order) :-0.6014095E+00 (-0.4092498E-02) number of electron 674.0000010 magnetization 4.9622558 augmentation part 200.1532493 magnetization 3.9505919 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.112664 electrons x Angstroem Tr[quadrupol] -14246.988433 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000371 eV added-field ion interaction -2.251179 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21087E+00 rms(broyden)= 0.21086E+00 rms(prec ) = 0.22297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5365 20.4454 2.1745 2.1745 1.9610 1.9610 1.5366 0.9986 0.9986 0.6660 0.6660 0.6320 0.6320 0.5550 0.1055 0.3887 0.3239 0.3239 0.3277 0.2966 0.2578 0.2468 0.2081 0.1936 0.1669 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.40083287 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406249.17613419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.90847753 PAW double counting = 61557.97054007 -59935.66047761 entropy T*S EENTRO = 0.00763966 eigenvalues EBANDS = -2406.32313896 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51111992 eV energy without entropy = -416.51875958 energy(sigma->0) = -416.51366647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10536 total energy-change (2. order) :-0.2957971E+00 (-0.2359934E-02) number of electron 674.0000010 magnetization 3.8034863 augmentation part 200.1944440 magnetization 2.9976671 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.057250 electrons x Angstroem Tr[quadrupol] -14246.225180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction -3.022856 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15199E+00 rms(broyden)= 0.15199E+00 rms(prec ) = 0.16003E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5479 21.5435 2.1811 2.1811 2.0838 2.0838 1.4733 1.0172 1.0172 0.6821 0.6821 0.6741 0.6741 0.5740 0.4483 0.1055 0.3240 0.3240 0.3550 0.3095 0.2681 0.2553 0.2474 0.2081 0.1936 0.1668 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.62943102 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406223.20187873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39687747 PAW double counting = 61591.95653181 -59970.16996431 entropy T*S EENTRO = 0.00595975 eigenvalues EBANDS = -2430.78501475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.80691701 eV energy without entropy = -416.81287676 energy(sigma->0) = -416.80890359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10491 total energy-change (2. order) :-0.2126673E+00 (-0.1563768E-02) number of electron 674.0000010 magnetization 2.9500836 augmentation part 200.2245827 magnetization 2.3839988 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.017985 electrons x Angstroem Tr[quadrupol] -14245.718316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -1.217939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10960E+00 rms(broyden)= 0.10960E+00 rms(prec ) = 0.11644E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5408 22.2408 2.3842 2.3842 1.9621 1.9621 1.4513 1.0258 1.0258 0.7734 0.7734 0.6697 0.6697 0.5797 0.4958 0.1055 0.3740 0.3241 0.3241 0.3204 0.2976 0.2565 0.2492 0.1936 0.2083 0.2112 0.1668 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.43443475 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406203.91671156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.03225372 PAW double counting = 61611.44235620 -59990.02198569 entropy T*S EENTRO = 0.00342813 eigenvalues EBANDS = -2451.35450055 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01958428 eV energy without entropy = -417.02301241 energy(sigma->0) = -417.02072699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10392 total energy-change (2. order) :-0.1312548E+00 (-0.8833814E-03) number of electron 674.0000010 magnetization 2.2663012 augmentation part 200.2429683 magnetization 1.8802862 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.005573 electrons x Angstroem Tr[quadrupol] -14245.340765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.410656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87755E-01 rms(broyden)= 0.87752E-01 rms(prec ) = 0.91610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5149 22.5194 2.4150 2.4150 1.9203 1.9203 1.4792 1.0872 1.0872 0.8065 0.8065 0.6651 0.6651 0.5923 0.5017 0.4285 0.1055 0.3241 0.3241 0.3500 0.3085 0.2737 0.2569 0.2463 0.2081 0.1937 0.1668 0.1721 0.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.24172603 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406190.94056954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80623349 PAW double counting = 61622.59097901 -60001.38727332 entropy T*S EENTRO = 0.00126650 eigenvalues EBANDS = -2464.82434202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15083912 eV energy without entropy = -417.15210562 energy(sigma->0) = -417.15126128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10484 total energy-change (2. order) :-0.8491682E-01 (-0.5332131E-03) number of electron 674.0000010 magnetization 1.6296132 augmentation part 200.2501465 magnetization 1.3897655 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.009466 electrons x Angstroem Tr[quadrupol] -14244.960907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.697527 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73423E-01 rms(broyden)= 0.73422E-01 rms(prec ) = 0.80219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5091 22.8807 2.5674 2.5674 1.6600 1.5729 1.5729 1.3272 1.3272 0.7960 0.7960 0.6656 0.6656 0.6648 0.6044 0.6044 0.1055 0.4014 0.3239 0.3239 0.3481 0.3083 0.2665 0.2562 0.2481 0.2081 0.1936 0.1727 0.1669 0.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.95485343 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406179.52263132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67198305 PAW double counting = 61621.66906401 -60000.49807102 entropy T*S EENTRO = -0.00007660 eigenvalues EBANDS = -2475.87201822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23575594 eV energy without entropy = -417.23567933 energy(sigma->0) = -417.23573040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11036 total energy-change (2. order) :-0.9139254E-01 (-0.7372608E-03) number of electron 674.0000010 magnetization 0.6724517 augmentation part 200.2428394 magnetization 0.5633681 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.011059 electrons x Angstroem Tr[quadrupol] -14244.595677 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.781892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57353E-01 rms(broyden)= 0.57351E-01 rms(prec ) = 0.59276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5195 23.5544 2.7659 2.7659 1.5347 1.5347 1.6265 1.6265 1.0650 0.9842 0.8566 0.8566 0.6695 0.6695 0.5826 0.5325 0.5325 0.1055 0.3670 0.3238 0.3238 0.3312 0.3054 0.2613 0.2534 0.2473 0.2081 0.1936 0.1726 0.1669 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.87048771 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406168.98023499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58520764 PAW double counting = 61605.21290428 -59983.81798713 entropy T*S EENTRO = -0.00031484 eigenvalues EBANDS = -2486.55835188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32714848 eV energy without entropy = -417.32683364 energy(sigma->0) = -417.32704353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11506 total energy-change (2. order) :-0.9507734E-01 (-0.1046205E-02) number of electron 674.0000010 magnetization -0.1231169 augmentation part 200.2406396 magnetization -0.0396987 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.011221 electrons x Angstroem Tr[quadrupol] -14244.114176 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.726387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62520E-01 rms(broyden)= 0.62519E-01 rms(prec ) = 0.67496E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5311 24.0705 2.9257 2.9257 1.8010 1.8010 1.6411 1.6411 1.0624 1.0624 0.8504 0.8504 0.6690 0.6690 0.6307 0.5604 0.5604 0.1055 0.3968 0.3239 0.3239 0.3476 0.3074 0.2794 0.2553 0.2471 0.2471 0.2081 0.1936 0.1725 0.1669 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.92599267 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406153.62811298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45442994 PAW double counting = 61600.10100078 -59978.62514934 entropy T*S EENTRO = -0.00037498 eigenvalues EBANDS = -2502.01115264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42222582 eV energy without entropy = -417.42185084 energy(sigma->0) = -417.42210082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11570 total energy-change (2. order) :-0.7211017E-01 (-0.1021834E-02) number of electron 674.0000010 magnetization -0.4516121 augmentation part 200.2413916 magnetization -0.2203663 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.016468 electrons x Angstroem Tr[quadrupol] -14243.663119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.016930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74819E-01 rms(broyden)= 0.74818E-01 rms(prec ) = 0.79901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5232 24.2756 3.6417 2.1646 2.1646 2.0170 1.6525 1.6525 1.1443 1.1443 0.8667 0.8667 0.6671 0.6671 0.6276 0.5790 0.5790 0.4269 0.1055 0.3239 0.3239 0.3519 0.3232 0.3085 0.2580 0.2567 0.2482 0.2081 0.1936 0.1972 0.1725 0.1669 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.63544556 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406139.87715601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34468121 PAW double counting = 61600.75962324 -59979.26842803 entropy T*S EENTRO = -0.00000077 eigenvalues EBANDS = -2515.44964191 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.49433598 eV energy without entropy = -417.49433522 energy(sigma->0) = -417.49433573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11303 total energy-change (2. order) :-0.5902553E-01 (-0.6658539E-03) number of electron 674.0000010 magnetization -0.3265686 augmentation part 200.2411691 magnetization -0.0484370 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.029833 electrons x Angstroem Tr[quadrupol] -14243.385783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction -1.664205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60612E-01 rms(broyden)= 0.60611E-01 rms(prec ) = 0.62573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5273 24.2350 4.4413 2.4904 2.4904 1.6031 1.6031 1.6066 1.2742 1.2742 0.8992 0.8992 0.6680 0.6680 0.5949 0.5949 0.5643 0.5643 0.1055 0.3879 0.3239 0.3239 0.3547 0.3102 0.2879 0.2582 0.2490 0.2490 0.2081 0.1936 0.1726 0.1698 0.1668 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.98815254 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406131.75284459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.27303952 PAW double counting = 61600.22554424 -59978.69541355 entropy T*S EENTRO = 0.00041846 eigenvalues EBANDS = -2522.95339886 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55336151 eV energy without entropy = -417.55377997 energy(sigma->0) = -417.55350100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11763 total energy-change (2. order) :-0.7129984E-01 (-0.8629022E-03) number of electron 674.0000010 magnetization -0.0441886 augmentation part 200.2372089 magnetization 0.1737095 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.045316 electrons x Angstroem Tr[quadrupol] -14243.187599 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000060 eV added-field ion interaction -2.392755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41078E-01 rms(broyden)= 0.41077E-01 rms(prec ) = 0.42145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5188 24.1169 4.8452 2.6345 2.6345 1.5982 1.5982 1.5065 1.3591 1.3591 0.9314 0.9314 0.6707 0.6707 0.6607 0.6607 0.5391 0.5391 0.4890 0.1055 0.3239 0.3239 0.3760 0.3512 0.3081 0.2785 0.2574 0.2488 0.2471 0.2081 0.1936 0.1725 0.1685 0.1668 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.25956793 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406126.92490416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22549845 PAW double counting = 61594.46765705 -59972.80676557 entropy T*S EENTRO = 0.00029644 eigenvalues EBANDS = -2527.20715222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62466135 eV energy without entropy = -417.62495778 energy(sigma->0) = -417.62476016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11469 total energy-change (2. order) :-0.4199325E-01 (-0.5243876E-03) number of electron 674.0000010 magnetization -0.0561569 augmentation part 200.2315144 magnetization 0.0682658 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.061239 electrons x Angstroem Tr[quadrupol] -14243.094362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction -3.050783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25401E-01 rms(broyden)= 0.25400E-01 rms(prec ) = 0.26241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5242 24.2424 5.5238 2.5901 2.5901 1.5628 1.5628 1.5754 1.5754 1.4513 0.9463 0.9463 0.6703 0.6703 0.7417 0.7417 0.5903 0.5561 0.5561 0.1055 0.4070 0.3643 0.3239 0.3239 0.3260 0.3066 0.2708 0.2574 0.2475 0.2475 0.2081 0.1936 0.1726 0.1686 0.1668 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.60149004 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406125.29563882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21367614 PAW double counting = 61589.84381607 -59968.07389924 entropy T*S EENTRO = -0.00002708 eigenvalues EBANDS = -2528.31721243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66665460 eV energy without entropy = -417.66662751 energy(sigma->0) = -417.66664557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11306 total energy-change (2. order) :-0.6699880E-01 (-0.3744942E-03) number of electron 674.0000010 magnetization -0.1900386 augmentation part 200.2309753 magnetization -0.0954329 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.075413 electrons x Angstroem Tr[quadrupol] -14242.966349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000166 eV added-field ion interaction -3.531901 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18762E-01 rms(broyden)= 0.18761E-01 rms(prec ) = 0.20161E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5744 24.5308 7.1910 2.6242 2.6242 1.9255 1.9255 1.5459 1.5459 1.2468 0.9807 0.9807 0.8400 0.8400 0.6693 0.6693 0.6041 0.6041 0.5900 0.5295 0.1055 0.3877 0.3239 0.3239 0.3560 0.3089 0.3089 0.2685 0.2571 0.2490 0.2456 0.2081 0.1936 0.1726 0.1686 0.1668 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.12031564 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406121.82989427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.14448560 PAW double counting = 61592.28019138 -59970.52314051 entropy T*S EENTRO = -0.00015849 eigenvalues EBANDS = -2531.28659347 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73365340 eV energy without entropy = -417.73349491 energy(sigma->0) = -417.73360057 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11936 total energy-change (2. order) :-0.9029646E-01 (-0.5341188E-03) number of electron 674.0000010 magnetization -0.1566421 augmentation part 200.2329949 magnetization -0.0641666 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.086667 electrons x Angstroem Tr[quadrupol] -14242.820884 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000220 eV added-field ion interaction -3.800395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18146E-01 rms(broyden)= 0.18145E-01 rms(prec ) = 0.19928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6054 24.5625 8.9096 2.8018 2.8018 1.8961 1.8961 1.5820 1.5820 1.1235 1.0406 1.0406 0.9666 0.6695 0.6695 0.7664 0.7664 0.6226 0.5498 0.5498 0.1055 0.4201 0.3239 0.3239 0.3723 0.3528 0.3058 0.3058 0.2668 0.2567 0.2491 0.2457 0.2081 0.1936 0.1726 0.1686 0.1668 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.85176803 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406117.37774809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.04390805 PAW double counting = 61595.27255004 -59973.55120142 entropy T*S EENTRO = -0.00013950 eigenvalues EBANDS = -2535.42422770 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.82394986 eV energy without entropy = -417.82381036 energy(sigma->0) = -417.82390336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11553 total energy-change (2. order) :-0.9712423E-01 (-0.2833967E-03) number of electron 674.0000010 magnetization -0.0537455 augmentation part 200.2339403 magnetization 0.0079295 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.095533 electrons x Angstroem Tr[quadrupol] -14242.761452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000267 eV added-field ion interaction -3.904132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11937E-01 rms(broyden)= 0.11936E-01 rms(prec ) = 0.12383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6315 24.3763 10.5657 2.9275 2.9275 2.2560 1.6049 1.6049 1.4057 1.4057 1.0862 1.0862 1.0414 0.7942 0.7942 0.6697 0.6697 0.5813 0.5813 0.5964 0.5128 0.1055 0.3874 0.3239 0.3239 0.3593 0.3237 0.3082 0.2850 0.2654 0.2567 0.2490 0.2456 0.2081 0.1936 0.1726 0.1686 0.1668 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.74798434 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406115.55287523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94947930 PAW double counting = 61597.28127040 -59975.57238771 entropy T*S EENTRO = -0.00009586 eigenvalues EBANDS = -2537.13559004 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92107408 eV energy without entropy = -417.92097822 energy(sigma->0) = -417.92104213 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10895 total energy-change (2. order) :-0.3838109E-01 (-0.7149805E-04) number of electron 674.0000010 magnetization -0.0283447 augmentation part 200.2343305 magnetization -0.0007156 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.102877 electrons x Angstroem Tr[quadrupol] -14242.768791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000310 eV added-field ion interaction -3.897307 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70977E-02 rms(broyden)= 0.70972E-02 rms(prec ) = 0.75840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6287 24.3414 11.2537 2.9982 2.9982 2.3925 1.6102 1.6102 1.4458 1.4458 1.1257 1.1257 0.9450 0.8352 0.8352 0.6695 0.6695 0.5917 0.5917 0.5486 0.5486 0.4528 0.1055 0.3883 0.3239 0.3239 0.3578 0.3155 0.3055 0.2743 0.2649 0.2564 0.2489 0.2457 0.2081 0.1936 0.1726 0.1686 0.1668 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.75476649 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406115.70981250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91632470 PAW double counting = 61599.78047646 -59978.09196955 entropy T*S EENTRO = -0.00013949 eigenvalues EBANDS = -2536.97024200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95945517 eV energy without entropy = -417.95931568 energy(sigma->0) = -417.95940867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9871 total energy-change (2. order) :-0.7005108E-02 (-0.1688623E-04) number of electron 674.0000010 magnetization -0.0161169 augmentation part 200.2354488 magnetization 0.0016402 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.107292 electrons x Angstroem Tr[quadrupol] -14242.785332 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000337 eV added-field ion interaction -3.744441 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49771E-02 rms(broyden)= 0.49767E-02 rms(prec ) = 0.60396E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6221 24.3222 11.6450 3.0217 3.0217 2.4383 1.6076 1.6076 1.5625 1.5625 1.0706 1.0706 1.0647 0.8517 0.8517 0.6700 0.6700 0.6698 0.6698 0.6043 0.5442 0.5442 0.1055 0.3911 0.3239 0.3239 0.3625 0.3406 0.3057 0.3057 0.2697 0.2582 0.2555 0.2489 0.2456 0.2081 0.1936 0.1726 0.1686 0.1668 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.90760531 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406115.88551780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90835413 PAW double counting = 61601.55980575 -59979.89752682 entropy T*S EENTRO = -0.00020072 eigenvalues EBANDS = -2536.92012087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96646028 eV energy without entropy = -417.96625956 energy(sigma->0) = -417.96639337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8911 total energy-change (2. order) :-0.1814717E-02 (-0.9202022E-05) number of electron 674.0000010 magnetization 0.0010780 augmentation part 200.2356998 magnetization 0.0130764 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.110518 electrons x Angstroem Tr[quadrupol] -14242.813199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000357 eV added-field ion interaction -3.527291 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35353E-02 rms(broyden)= 0.35351E-02 rms(prec ) = 0.40522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6086 24.2826 11.8257 3.0290 3.0290 2.4680 1.6021 1.6021 1.6796 1.6796 1.2243 1.0801 1.0801 0.8584 0.8584 0.6698 0.6698 0.6815 0.6815 0.6777 0.5539 0.5539 0.1055 0.4033 0.3889 0.3239 0.3239 0.3567 0.3192 0.3094 0.2898 0.2081 0.1936 0.2669 0.2570 0.2515 0.2465 0.2465 0.1726 0.1686 0.1668 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.12473524 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406116.40765220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.90894651 PAW double counting = 61601.21936101 -59979.55985760 entropy T*S EENTRO = -0.00018758 eigenvalues EBANDS = -2536.61476111 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96827500 eV energy without entropy = -417.96808742 energy(sigma->0) = -417.96821247 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8228 total energy-change (2. order) :-0.7451471E-03 (-0.4405557E-05) number of electron 674.0000010 magnetization 0.0119307 augmentation part 200.2354671 magnetization 0.0175445 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.113495 electrons x Angstroem Tr[quadrupol] -14242.863021 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000377 eV added-field ion interaction -2.945038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22932E-02 rms(broyden)= 0.22929E-02 rms(prec ) = 0.24853E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5984 24.2502 11.9155 3.0939 3.0939 2.4959 1.7861 1.7861 1.5970 1.5970 1.2889 1.1138 1.1138 0.8762 0.8762 0.6699 0.6699 0.7219 0.7219 0.7241 0.5628 0.5628 0.4876 0.1055 0.4043 0.3239 0.3239 0.3705 0.3565 0.3148 0.3065 0.2829 0.2081 0.1936 0.2664 0.2568 0.2492 0.2459 0.2445 0.1726 0.1686 0.1668 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.70696837 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406117.11155022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91157574 PAW double counting = 61600.50704776 -59978.84625121 entropy T*S EENTRO = -0.00020554 eigenvalues EBANDS = -2536.49774577 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96902014 eV energy without entropy = -417.96881461 energy(sigma->0) = -417.96895163 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.5460519E-03 (-0.1622169E-05) number of electron 674.0000010 magnetization 0.0157425 augmentation part 200.2353981 magnetization 0.0175290 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.115534 electrons x Angstroem Tr[quadrupol] -14242.889804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000391 eV added-field ion interaction -2.653246 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19634E-02 rms(broyden)= 0.19631E-02 rms(prec ) = 0.23873E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5845 24.2435 11.9710 3.0683 3.0683 2.4044 1.9376 1.9376 1.5975 1.5975 1.3300 1.1876 1.1876 0.9073 0.9073 0.7743 0.7743 0.6699 0.6699 0.6623 0.5804 0.5804 0.4972 0.4972 0.1055 0.3926 0.3239 0.3239 0.3636 0.3415 0.3081 0.3081 0.2081 0.1936 0.2783 0.2650 0.2566 0.2496 0.2451 0.2437 0.1726 0.1686 0.1668 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.99874700 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406117.60277839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91188931 PAW double counting = 61600.58079055 -59978.92794173 entropy T*S EENTRO = -0.00023230 eigenvalues EBANDS = -2536.29118137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96956620 eV energy without entropy = -417.96933389 energy(sigma->0) = -417.96948876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6834 total energy-change (2. order) :-0.4692847E-03 (-0.1121486E-05) number of electron 674.0000010 magnetization 0.0082923 augmentation part 200.2351687 magnetization 0.0081914 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.119602 electrons x Angstroem Tr[quadrupol] -14242.675747 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000418 eV added-field ion interaction -7.028833 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31786E-02 rms(broyden)= 0.31784E-02 rms(prec ) = 0.45668E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5767 24.2690 12.0184 2.9688 2.9688 2.5656 2.5656 1.5985 1.5985 1.5642 1.5642 1.1016 1.1016 1.1210 0.9231 0.8654 0.8654 0.6698 0.6698 0.6482 0.6482 0.5523 0.5523 0.5312 0.1055 0.3963 0.3885 0.3239 0.3239 0.3519 0.3301 0.3071 0.3071 0.2081 0.1936 0.2747 0.2648 0.2566 0.2492 0.2456 0.2423 0.1726 0.1686 0.1668 0.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.62313164 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406118.08692803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91304602 PAW double counting = 61600.10888025 -59978.45691400 entropy T*S EENTRO = -0.00023242 eigenvalues EBANDS = -2531.43215967 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97003548 eV energy without entropy = -417.96980306 energy(sigma->0) = -417.96995801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6770 total energy-change (2. order) :-0.5659279E-03 (-0.7787709E-06) number of electron 674.0000010 magnetization 0.0084675 augmentation part 200.2351457 magnetization 0.0091671 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.123319 electrons x Angstroem Tr[quadrupol] -14242.567671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000445 eV added-field ion interaction -9.454918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23944E-02 rms(broyden)= 0.23943E-02 rms(prec ) = 0.35057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6110 24.1218 12.0194 3.6163 2.4453 2.1042 2.1042 1.6249 1.6249 1.4425 1.2320 1.2320 0.8681 0.8681 0.6893 0.6893 0.5941 0.5941 0.5020 0.5020 0.4796 0.1060 0.4176 0.3740 0.3587 0.1653 0.1668 0.1689 0.1726 0.1934 0.2081 0.3211 0.3097 0.3055 0.2852 0.2736 0.2641 0.2552 0.2433 0.2462 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.19702062 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406118.42745396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91408455 PAW double counting = 61599.31531334 -59977.65939616 entropy T*S EENTRO = -0.00022290 eigenvalues EBANDS = -2528.67108763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97060141 eV energy without entropy = -417.97037851 energy(sigma->0) = -417.97052711 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6446 total energy-change (2. order) :-0.2496304E-03 (-0.4559527E-06) number of electron 674.0000010 magnetization 0.0101522 augmentation part 200.2353345 magnetization 0.0103753 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.124779 electrons x Angstroem Tr[quadrupol] -14242.514617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000455 eV added-field ion interaction -10.683685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21286E-02 rms(broyden)= 0.21284E-02 rms(prec ) = 0.30071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5991 24.1235 12.0365 3.8176 2.5122 2.0821 2.0821 1.6235 1.6235 1.8557 1.2076 1.2076 0.9103 0.9103 0.6788 0.6788 0.6033 0.6033 0.5744 0.4943 0.4943 0.0963 0.4334 0.3980 0.3610 0.3456 0.1725 0.1654 0.1670 0.1689 0.1936 0.2083 0.3189 0.3079 0.2958 0.2846 0.2703 0.2633 0.2555 0.2497 0.2427 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.96824251 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406118.57232115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91348238 PAW double counting = 61599.62052916 -59977.97030643 entropy T*S EENTRO = -0.00022425 eigenvalues EBANDS = -2527.29139398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97085104 eV energy without entropy = -417.97062679 energy(sigma->0) = -417.97077629 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6620 total energy-change (2. order) :-0.2975635E-03 (-0.6439453E-06) number of electron 674.0000010 magnetization 0.0058487 augmentation part 200.2352799 magnetization 0.0053417 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.125024 electrons x Angstroem Tr[quadrupol] -14242.505137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000457 eV added-field ion interaction -11.077697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14249E-02 rms(broyden)= 0.14244E-02 rms(prec ) = 0.19510E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5807 24.1192 12.0208 3.8804 2.5952 2.0357 2.0357 2.0286 1.6288 1.6288 1.2017 1.2017 0.8974 0.8974 0.6545 0.6545 0.7177 0.6816 0.5573 0.5573 0.5608 0.5380 0.0516 0.4071 0.3797 0.3522 0.3282 0.3186 0.1654 0.1672 0.1688 0.1726 0.1936 0.2082 0.3038 0.2887 0.2784 0.2659 0.2573 0.2427 0.2457 0.2511 0.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.57422918 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406118.92278750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91452004 PAW double counting = 61599.39021332 -59977.73955022 entropy T*S EENTRO = -0.00022245 eigenvalues EBANDS = -2526.54869171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97114860 eV energy without entropy = -417.97092615 energy(sigma->0) = -417.97107445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5086 total energy-change (2. order) :-0.1900961E-03 (-0.1540847E-06) number of electron 674.0000010 magnetization -0.0006706 augmentation part 200.2351936 magnetization -0.0000890 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.125419 electrons x Angstroem Tr[quadrupol] -14242.506287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000460 eV added-field ion interaction -11.112739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88930E-03 rms(broyden)= 0.88896E-03 rms(prec ) = 0.12201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5718 24.1588 11.9891 4.0224 2.7400 2.2611 1.9812 1.9812 1.6290 1.6290 1.1958 1.1958 0.9380 0.9380 0.7631 0.7631 0.7491 0.7200 0.5747 0.5747 0.5281 0.5281 0.0597 0.4522 0.3951 0.3746 0.3533 0.3267 0.3183 0.1653 0.1671 0.1688 0.1726 0.1936 0.2085 0.3041 0.2779 0.2779 0.2660 0.2572 0.2424 0.2525 0.2456 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.53918432 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406119.08335244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91498680 PAW double counting = 61599.13908917 -59977.48756571 entropy T*S EENTRO = -0.00021836 eigenvalues EBANDS = -2526.35460320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97133870 eV energy without entropy = -417.97112033 energy(sigma->0) = -417.97126591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4474 total energy-change (2. order) :-0.2443023E-03 (-0.9226166E-07) number of electron 674.0000010 magnetization -0.0017413 augmentation part 200.2351488 magnetization 0.0003624 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.125414 electrons x Angstroem Tr[quadrupol] -14242.523650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000460 eV added-field ion interaction -10.738121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59018E-03 rms(broyden)= 0.58965E-03 rms(prec ) = 0.72755E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5750 24.1688 11.9597 4.4473 3.0204 2.3568 1.9974 1.9974 1.6307 1.6307 1.2594 1.2594 0.9887 0.9887 0.8425 0.8425 0.7010 0.7010 0.6073 0.6073 0.5395 0.5395 0.5454 0.0581 0.4148 0.3877 0.3684 0.3512 0.3251 0.3187 0.1653 0.1671 0.1688 0.1726 0.1936 0.2084 0.3041 0.2762 0.2762 0.2662 0.2570 0.2425 0.2529 0.2457 0.2489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.91380156 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406119.17855178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91504512 PAW double counting = 61599.01353321 -59977.36184485 entropy T*S EENTRO = -0.00021952 eigenvalues EBANDS = -2526.63448746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97158300 eV energy without entropy = -417.97136348 energy(sigma->0) = -417.97150983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5072 total energy-change (2. order) :-0.3564012E-03 (-0.1981447E-06) number of electron 674.0000010 magnetization 0.0008010 augmentation part 200.2350525 magnetization 0.0028097 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.125344 electrons x Angstroem Tr[quadrupol] -14242.560474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000460 eV added-field ion interaction -9.984163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68369E-03 rms(broyden)= 0.68324E-03 rms(prec ) = 0.93292E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5231 20.3271 11.7778 4.1971 2.6700 2.3232 1.6624 1.6624 1.8973 1.2975 1.2975 0.9234 0.9234 0.8414 0.7443 0.0448 0.6607 0.5915 0.5830 0.5830 0.4904 0.3967 0.3967 0.1934 0.1726 0.1653 0.1673 0.1687 0.3747 0.3649 0.3256 0.3134 0.3055 0.3055 0.2341 0.2752 0.2647 0.2619 0.2504 0.2427 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.66776070 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406119.37046427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91540999 PAW double counting = 61599.00830820 -59977.35716902 entropy T*S EENTRO = -0.00021954 eigenvalues EBANDS = -2527.19670620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97193940 eV energy without entropy = -417.97171986 energy(sigma->0) = -417.97186622 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3829 total energy-change (2. order) :-0.2172484E-03 (-0.9992250E-07) number of electron 674.0000010 magnetization -0.0000177 augmentation part 200.2350172 magnetization 0.0011131 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.125427 electrons x Angstroem Tr[quadrupol] -14242.576171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000460 eV added-field ion interaction -9.616525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32452E-03 rms(broyden)= 0.32356E-03 rms(prec ) = 0.36130E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5185 20.4325 11.7781 4.3495 3.0227 2.3164 1.9873 1.6624 1.6624 1.3124 1.3124 0.9249 0.9249 0.9639 0.7234 0.7192 0.6565 0.5616 0.5616 0.0367 0.5112 0.4234 0.4234 0.3899 0.3709 0.3645 0.1934 0.1726 0.1653 0.1672 0.1686 0.3247 0.3062 0.3062 0.2983 0.2345 0.2744 0.2642 0.2427 0.2461 0.2500 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.03539769 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406119.42293607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91533433 PAW double counting = 61599.14178007 -59977.49151101 entropy T*S EENTRO = -0.00022408 eigenvalues EBANDS = -2527.51113832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97215665 eV energy without entropy = -417.97193257 energy(sigma->0) = -417.97208196 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3787 total energy-change (2. order) :-0.2201657E-03 (-0.8200210E-07) number of electron 674.0000010 magnetization -0.0007949 augmentation part 200.2349940 magnetization 0.0002894 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.125190 electrons x Angstroem Tr[quadrupol] -14242.612442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000459 eV added-field ion interaction -8.851323 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64216E-03 rms(broyden)= 0.64168E-03 rms(prec ) = 0.89853E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5125 20.4023 11.7679 4.5233 3.2620 2.3405 2.0867 1.6662 1.6662 1.2975 1.2975 1.0221 0.9216 0.9216 0.8318 0.8318 0.0354 0.6327 0.6087 0.6087 0.5462 0.5009 0.4050 0.4050 0.1726 0.1653 0.1672 0.1686 0.1933 0.3742 0.3676 0.3360 0.3244 0.3073 0.3073 0.2941 0.2331 0.2743 0.2425 0.2458 0.2506 0.2642 0.2563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.80060215 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406119.49468407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91537568 PAW double counting = 61599.14118965 -59977.49108248 entropy T*S EENTRO = -0.00021988 eigenvalues EBANDS = -2528.20469859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97237682 eV energy without entropy = -417.97215694 energy(sigma->0) = -417.97230352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3167 total energy-change (2. order) :-0.1544917E-03 (-0.3336498E-07) number of electron 674.0000010 magnetization -0.0014319 augmentation part 200.2349927 magnetization -0.0003390 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.125036 electrons x Angstroem Tr[quadrupol] -14242.647541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000457 eV added-field ion interaction -8.094306 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45766E-03 rms(broyden)= 0.45700E-03 rms(prec ) = 0.61849E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5164 20.3360 11.7663 4.8727 3.5366 2.3749 2.2481 1.6527 1.6527 1.4189 1.4189 1.1799 0.9303 0.9303 0.9325 0.7930 0.6465 0.6465 0.5983 0.5983 0.0354 0.5021 0.4434 0.4071 0.3852 0.3732 0.1727 0.1653 0.1671 0.1686 0.1934 0.3528 0.3306 0.3214 0.3013 0.3013 0.2903 0.2333 0.2738 0.2646 0.2499 0.2499 0.2461 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.55762012 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406119.52149158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91530045 PAW double counting = 61599.15122807 -59977.50127827 entropy T*S EENTRO = -0.00022167 eigenvalues EBANDS = -2528.93482915 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97253131 eV energy without entropy = -417.97230964 energy(sigma->0) = -417.97245742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4018 total energy-change (2. order) :-0.1882817E-03 (-0.8372171E-07) number of electron 674.0000010 magnetization -0.0011747 augmentation part 200.2349807 magnetization -0.0001600 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.125082 electrons x Angstroem Tr[quadrupol] -14242.662725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000458 eV added-field ion interaction -7.724061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22866E-03 rms(broyden)= 0.22728E-03 rms(prec ) = 0.29364E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5266 20.3362 11.7715 5.6680 3.7583 2.3604 2.3604 1.6591 1.6591 1.5192 1.5192 1.2149 0.9374 0.9374 0.8963 0.7846 0.7846 0.0380 0.6404 0.6060 0.6060 0.5104 0.5104 0.4294 0.4047 0.1727 0.1653 0.1672 0.1686 0.1934 0.3822 0.3729 0.3580 0.3253 0.3169 0.3023 0.3023 0.2331 0.2753 0.2687 0.2645 0.2502 0.2498 0.2423 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.92786422 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406119.55157903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91516846 PAW double counting = 61599.16277973 -59977.51291932 entropy T*S EENTRO = -0.00022431 eigenvalues EBANDS = -2529.27495008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97271959 eV energy without entropy = -417.97249528 energy(sigma->0) = -417.97264482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) :-0.1010390E-03 (-0.4406347E-07) number of electron 674.0000010 magnetization -0.0014299 augmentation part 200.2349721 magnetization -0.0006556 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.124911 electrons x Angstroem Tr[quadrupol] -14242.699173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000456 eV added-field ion interaction -6.968156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24769E-03 rms(broyden)= 0.24646E-03 rms(prec ) = 0.29818E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2386 12.0507 5.4686 5.4686 3.5217 2.5223 2.2707 1.8830 1.1097 1.1097 1.3025 1.3025 0.9343 0.9343 0.8372 0.7713 0.0193 0.6765 0.5690 0.5690 0.5583 0.4402 0.4051 0.3927 0.1724 0.1652 0.1671 0.1685 0.3667 0.3290 0.3235 0.3235 0.3232 0.3017 0.2749 0.2426 0.2432 0.2475 0.2534 0.2635 0.2603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.68377077 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406119.58848111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91519127 PAW double counting = 61599.14846555 -59977.49850192 entropy T*S EENTRO = -0.00022182 eigenvalues EBANDS = -2529.99418411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97282063 eV energy without entropy = -417.97259881 energy(sigma->0) = -417.97274669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3463 total energy-change (2. order) :-0.7428959E-04 (-0.5602612E-07) number of electron 674.0000010 magnetization -0.0012330 augmentation part 200.2349770 magnetization -0.0005496 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.124828 electrons x Angstroem Tr[quadrupol] -14242.734975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000456 eV added-field ion interaction -6.218646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13759E-03 rms(broyden)= 0.13537E-03 rms(prec ) = 0.14635E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2549 12.0733 5.8414 5.8414 3.6148 2.5893 2.3262 1.8827 1.5689 1.3491 1.1363 1.1363 0.9462 0.9462 0.8216 0.8216 0.6847 0.0330 0.6175 0.5658 0.5658 0.4480 0.4313 0.3958 0.3958 0.1724 0.1652 0.1671 0.1685 0.3653 0.3231 0.3231 0.3275 0.3192 0.3033 0.2748 0.2635 0.2599 0.2510 0.2476 0.2434 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.43328098 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406119.59426674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91511700 PAW double counting = 61599.12811726 -59977.47800860 entropy T*S EENTRO = -0.00022289 eigenvalues EBANDS = -2530.73805266 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97289492 eV energy without entropy = -417.97267203 energy(sigma->0) = -417.97282062 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3041 total energy-change (2. order) :-0.3494912E-04 (-0.2967384E-07) number of electron 674.0000010 magnetization -0.0006747 augmentation part 200.2349729 magnetization -0.0001470 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.124778 electrons x Angstroem Tr[quadrupol] -14242.771589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000455 eV added-field ion interaction -5.471564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10473E-03 rms(broyden)= 0.10181E-03 rms(prec ) = 0.10804E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2587 12.1001 6.4569 5.7977 3.6661 2.6562 2.3509 1.8880 1.6884 1.3535 1.1563 1.1563 0.9693 0.9693 0.8240 0.8240 0.0344 0.6713 0.6713 0.5862 0.5647 0.5647 0.4313 0.4011 0.3914 0.3704 0.1722 0.1652 0.1672 0.1684 0.3264 0.3264 0.3279 0.3185 0.3031 0.2763 0.2618 0.2618 0.2620 0.2530 0.2474 0.2435 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.18036413 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406119.59232017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91508899 PAW double counting = 61599.12070113 -59977.47052649 entropy T*S EENTRO = -0.00022326 eigenvalues EBANDS = -2531.48715493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97292987 eV energy without entropy = -417.97270661 energy(sigma->0) = -417.97285545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2858 total energy-change (2. order) :-0.1858398E-04 (-0.2346302E-07) number of electron 674.0000010 magnetization -0.0003647 augmentation part 200.2349612 magnetization -0.0000364 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.124764 electrons x Angstroem Tr[quadrupol] -14242.808617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000455 eV added-field ion interaction -4.726447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79753E-04 rms(broyden)= 0.75870E-04 rms(prec ) = 0.83073E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2690 12.1343 7.7579 5.2800 3.6269 2.7576 2.3479 1.9082 1.8489 1.1699 1.1699 1.2599 1.0263 1.0263 0.8658 0.8658 0.7340 0.7340 0.6060 0.5714 0.5714 0.0358 0.4307 0.4240 0.4240 0.3966 0.1795 0.1724 0.1651 0.1672 0.1684 0.3667 0.3214 0.3214 0.3282 0.3187 0.3034 0.2747 0.2643 0.2588 0.2433 0.2421 0.2479 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.92548110 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406119.58972192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91508484 PAW double counting = 61599.12608016 -59977.47586337 entropy T*S EENTRO = -0.00022344 eigenvalues EBANDS = -2532.23492655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97294845 eV energy without entropy = -417.97272501 energy(sigma->0) = -417.97287397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2815 total energy-change (2. order) :-0.1164534E-04 (-0.2249975E-07) number of electron 674.0000010 magnetization -0.0004231 augmentation part 200.2349625 magnetization -0.0002347 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.124766 electrons x Angstroem Tr[quadrupol] -14242.845913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000455 eV added-field ion interaction -3.982022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52913E-04 rms(broyden)= 0.46860E-04 rms(prec ) = 0.52807E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2821 12.1766 8.6573 4.8526 3.8819 2.8301 2.3063 2.1253 1.9008 1.4185 1.1655 1.1655 1.1929 0.9233 0.9233 0.8814 0.0350 0.7687 0.6869 0.6869 0.5769 0.5769 0.5856 0.4327 0.4054 0.4010 0.1759 0.1721 0.1651 0.1671 0.1683 0.3732 0.3330 0.3228 0.3228 0.3184 0.3038 0.2292 0.2418 0.2464 0.2501 0.2747 0.2679 0.2619 0.2619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.66990627 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406119.58565914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91507023 PAW double counting = 61599.12779045 -59977.47756682 entropy T*S EENTRO = -0.00022268 eigenvalues EBANDS = -2532.98341913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97296010 eV energy without entropy = -417.97273742 energy(sigma->0) = -417.97288587 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2800 total energy-change (2. order) :-0.1163902E-04 (-0.1916348E-07) number of electron 674.0000010 magnetization -0.0001948 augmentation part 200.2349619 magnetization -0.0000208 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.124785 electrons x Angstroem Tr[quadrupol] -14242.883126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000456 eV added-field ion interaction -3.237998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55584E-04 rms(broyden)= 0.49857E-04 rms(prec ) = 0.61761E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2415 12.0613 8.3955 3.5936 2.6941 2.4341 2.0806 1.7468 1.4862 1.4862 1.1674 0.9916 0.8970 0.8970 0.8147 0.7214 0.0333 0.6244 0.5603 0.5603 0.5728 0.5289 0.4471 0.4117 0.3828 0.1651 0.1683 0.1724 0.1767 0.3440 0.3340 0.3299 0.3133 0.2970 0.2293 0.2749 0.2412 0.2473 0.2520 0.2618 0.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.41392955 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406119.57297231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91502040 PAW double counting = 61599.13480322 -59977.48456240 entropy T*S EENTRO = -0.00022334 eigenvalues EBANDS = -2533.74010759 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97297174 eV energy without entropy = -417.97274840 energy(sigma->0) = -417.97289729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2574 total energy-change (2. order) :-0.5680078E-05 (-0.1535838E-07) number of electron 674.0000010 magnetization -0.0001948 augmentation part 200.2349619 magnetization -0.0000208 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.124795 electrons x Angstroem Tr[quadrupol] -14242.901753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000456 eV added-field ion interaction -2.865933 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.78599424 Ewald energy TEWEN = 356206.41050742 -Hartree energ DENC = -406119.56598241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91499465 PAW double counting = 61599.14269144 -59977.49246493 entropy T*S EENTRO = -0.00022309 eigenvalues EBANDS = -2534.11912805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97297742 eV energy without entropy = -417.97275432 energy(sigma->0) = -417.97290305 -------------------------------------------------------------------------------------------------------- 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 -73.8360 2 -73.8390 3 -73.8505 4 -73.8563 5 -73.8200 6 -73.8208 7 -73.8284 8 -73.8256 9 -73.8641 10 -73.8355 11 -73.8533 12 -73.8359 13 -73.8478 14 -73.8514 15 -73.8526 16 -73.8322 17 -74.3648 18 -74.3649 19 -74.3477 20 -74.3365 21 -74.3686 22 -74.3643 23 -74.3472 24 -74.3634 25 -74.3333 26 -74.3589 27 -74.3577 28 -74.3652 29 -74.3713 30 -74.3739 31 -74.3695 32 -74.3344 33 -74.3675 34 -74.3543 35 -74.3648 36 -74.3650 37 -74.3675 38 -74.3558 39 -74.3608 40 -74.3700 41 -74.3371 42 -74.3519 43 -74.3490 44 -74.3380 45 -74.3303 46 -74.3550 47 -74.3780 48 -74.3562 49 -73.8488 50 -73.8664 51 -73.8704 52 -73.8730 53 -74.1896 54 -73.8249 55 -73.8584 56 -73.8705 57 -73.8767 58 -73.8546 59 -73.8544 60 -73.8448 61 -73.8718 62 -73.8418 63 -73.8207 64 -73.8682 65 -40.0921 66 -39.7803 67 -39.4900 68 -40.6808 69 -76.8176 70 -77.0823 71 -76.9195 72 -75.9243 73 -95.0999 E-fermi : -0.1974 XC(G=0): -5.1163 alpha+bet : -5.3881 Fermi energy: -0.1973743049 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5149 1.00000 2 -21.4742 1.00000 3 -21.0051 1.00000 4 -20.5608 1.00000 5 -12.6553 1.00000 6 -9.7865 1.00000 7 -9.7644 1.00000 8 -9.3796 1.00000 9 -8.4410 1.00000 10 -7.9609 1.00000 11 -7.9461 1.00000 12 -7.9432 1.00000 13 -7.9381 1.00000 14 -7.9366 1.00000 15 -7.9338 1.00000 16 -7.6724 1.00000 17 -7.3103 1.00000 18 -7.2617 1.00000 19 -7.1061 1.00000 20 -7.0129 1.00000 21 -7.0089 1.00000 22 -7.0012 1.00000 23 -6.9333 1.00000 24 -6.8709 1.00000 25 -6.8685 1.00000 26 -6.8666 1.00000 27 -6.8611 1.00000 28 -6.8585 1.00000 29 -6.8549 1.00000 30 -6.8509 1.00000 31 -6.8430 1.00000 32 -6.5859 1.00000 33 -6.4059 1.00000 34 -6.4038 1.00000 35 -6.3831 1.00000 36 -6.1205 1.00000 37 -6.1181 1.00000 38 -6.1135 1.00000 39 -6.1083 1.00000 40 -6.1048 1.00000 41 -6.1037 1.00000 42 -6.1016 1.00000 43 -6.0998 1.00000 44 -6.0974 1.00000 45 -6.0917 1.00000 46 -6.0878 1.00000 47 -6.0848 1.00000 48 -6.0847 1.00000 49 -6.0796 1.00000 50 -6.0754 1.00000 51 -6.0142 1.00000 52 -6.0102 1.00000 53 -6.0055 1.00000 54 -5.9450 1.00000 55 -5.9392 1.00000 56 -5.9316 1.00000 57 -5.9308 1.00000 58 -5.9267 1.00000 59 -5.9138 1.00000 60 -5.7666 1.00000 61 -5.7611 1.00000 62 -5.7552 1.00000 63 -5.7480 1.00000 64 -5.7389 1.00000 65 -5.7238 1.00000 66 -5.6262 1.00000 67 -5.6200 1.00000 68 -5.6157 1.00000 69 -5.6141 1.00000 70 -5.6079 1.00000 71 -5.6048 1.00000 72 -5.4398 1.00000 73 -5.2836 1.00000 74 -5.2739 1.00000 75 -5.2703 1.00000 76 -5.2692 1.00000 77 -5.2641 1.00000 78 -5.2578 1.00000 79 -5.2026 1.00000 80 -5.1825 1.00000 81 -5.1772 1.00000 82 -5.1289 1.00000 83 -5.1168 1.00000 84 -5.1155 1.00000 85 -5.1075 1.00000 86 -5.1008 1.00000 87 -5.0962 1.00000 88 -5.0730 1.00000 89 -5.0723 1.00000 90 -5.0683 1.00000 91 -5.0672 1.00000 92 -5.0614 1.00000 93 -5.0559 1.00000 94 -5.0500 1.00000 95 -4.7129 1.00000 96 -4.6778 1.00000 97 -4.6673 1.00000 98 -4.6667 1.00000 99 -4.6533 1.00000 100 -4.6466 1.00000 101 -4.6234 1.00000 102 -4.6115 1.00000 103 -4.6084 1.00000 104 -4.6060 1.00000 105 -4.6038 1.00000 106 -4.5993 1.00000 107 -4.5971 1.00000 108 -4.5943 1.00000 109 -4.5912 1.00000 110 -4.5891 1.00000 111 -4.5832 1.00000 112 -4.5774 1.00000 113 -4.5041 1.00000 114 -4.4702 1.00000 115 -4.4660 1.00000 116 -4.4639 1.00000 117 -4.4600 1.00000 118 -4.4550 1.00000 119 -4.3294 1.00000 120 -4.1948 1.00000 121 -4.1901 1.00000 122 -4.1885 1.00000 123 -4.1817 1.00000 124 -4.1784 1.00000 125 -4.1714 1.00000 126 -4.1667 1.00000 127 -4.1619 1.00000 128 -4.1419 1.00000 129 -4.1108 1.00000 130 -4.0977 1.00000 131 -4.0775 1.00000 132 -4.0543 1.00000 133 -4.0328 1.00000 134 -4.0216 1.00000 135 -4.0210 1.00000 136 -4.0106 1.00000 137 -4.0088 1.00000 138 -3.9915 1.00000 139 -3.9010 1.00000 140 -3.8880 1.00000 141 -3.8820 1.00000 142 -3.8785 1.00000 143 -3.8762 1.00000 144 -3.8691 1.00000 145 -3.8494 1.00000 146 -3.8480 1.00000 147 -3.8362 1.00000 148 -3.7985 1.00000 149 -3.7379 1.00000 150 -3.7349 1.00000 151 -3.6725 1.00000 152 -3.6558 1.00000 153 -3.6504 1.00000 154 -3.6473 1.00000 155 -3.6441 1.00000 156 -3.6310 1.00000 157 -3.6125 1.00000 158 -3.5445 1.00000 159 -3.5289 1.00000 160 -3.5246 1.00000 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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. 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-.179E+02 0.466E-05 -.221E-04 0.144E-03 ----------------------------------------------------------------------------------------------- -.334E+02 -.117E+02 0.214E+02 -.398E-12 -.924E-13 0.116E-10 0.334E+02 0.117E+02 -.213E+02 0.167E-03 -.224E-03 -.634E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96622 6.35070 0.03872 0.002296 0.001316 0.004807 9.58263 8.75312 0.03765 0.002063 0.000718 0.011144 8.19679 6.35324 0.05989 0.002934 -0.004087 0.003727 6.81098 8.75148 0.06077 -0.000953 0.003552 0.002487 12.35055 3.95016 0.03173 0.000181 -0.002257 -0.003132 10.96798 1.55031 0.04046 -0.000700 0.003893 0.007510 9.58329 3.95128 0.04510 0.001262 -0.001490 0.002482 2.65193 1.55058 0.02716 -0.000799 0.003757 0.005263 15.12669 8.75208 0.06203 0.000725 0.001963 0.000284 13.73907 6.35333 0.04454 -0.002168 -0.001786 0.004480 12.35217 8.75242 0.04522 0.001213 0.000067 0.005813 5.42632 6.35353 0.06097 -0.000562 -0.002316 -0.003071 8.19764 1.55053 0.04371 -0.000648 0.001941 0.009299 6.81337 3.95189 0.05428 -0.000292 0.001279 -0.000215 5.42480 1.54967 0.04249 0.001580 0.003789 -0.003457 4.03884 3.95082 0.03782 -0.001614 0.000580 -0.003112 12.35098 7.14542 2.33658 -0.003046 -0.003263 0.011158 10.96292 4.74178 2.33903 -0.005684 -0.001647 0.003050 9.58000 7.15034 2.34242 -0.005228 -0.004300 0.014083 13.73575 4.74398 2.32445 0.010648 0.001156 0.021795 10.96583 9.54612 2.34107 -0.003641 -0.005685 0.008353 4.03540 2.34348 2.32702 -0.002405 -0.004766 0.009534 8.19710 9.54621 2.33659 -0.006429 -0.006056 0.012002 12.34712 2.33747 2.32848 -0.002706 -0.003794 0.006062 8.19041 4.74833 2.35537 -0.010209 -0.000873 0.015615 6.80391 7.14158 2.37224 -0.006105 -0.007876 0.019831 5.42124 4.74362 2.34780 -0.003093 0.010148 0.025705 15.12602 7.14169 2.36035 0.003654 -0.011579 0.014499 9.58088 2.33988 2.34200 -0.002236 -0.001402 0.010630 13.73574 9.54306 2.34634 -0.002334 -0.001368 0.008873 6.80891 2.34309 2.34126 -0.002873 -0.006074 0.005914 16.51001 9.53191 2.36041 -0.002656 -0.003327 0.006994 5.42292 3.12680 4.59205 -0.006487 0.003066 -0.014055 4.03000 5.52911 4.60155 0.001515 -0.003327 -0.015553 2.62997 3.12863 4.57277 0.020883 0.004319 -0.012065 12.34007 5.52958 4.58528 0.005345 -0.005678 -0.020021 6.81263 0.73880 4.60265 -0.005454 -0.011794 -0.024120 10.96236 7.93487 4.59946 -0.005072 -0.012023 -0.021004 4.03055 0.73630 4.59437 -0.009567 -0.012159 -0.025936 13.73316 7.94054 4.60378 -0.006557 -0.011657 -0.019914 9.57390 5.53236 4.60728 -0.008332 -0.014752 -0.020943 8.20071 3.13614 4.60513 -0.013203 -0.003979 -0.019326 6.79532 5.53341 4.63688 -0.004515 -0.000520 -0.012037 10.95628 3.13081 4.60768 -0.009134 -0.003012 -0.024944 8.19230 7.93818 4.61179 -0.006797 -0.008041 -0.022903 1.25460 0.72851 4.60085 -0.003464 -0.012115 -0.020693 5.41900 7.91263 4.65924 -0.001386 -0.003795 -0.024580 9.58223 0.73211 4.60638 -0.007216 -0.004582 -0.022162 6.81071 3.89211 6.89821 -0.008029 0.003062 0.029213 5.41493 1.51158 6.89623 -0.004711 0.001155 -0.005133 4.00819 3.88718 6.84585 0.008092 -0.001163 0.041594 8.19163 1.52046 6.91571 -0.015521 -0.004384 0.002244 5.40913 6.30174 6.95620 -0.026344 -0.008825 0.105690 15.10652 8.73701 6.90976 -0.008477 -0.001747 0.003285 13.70123 6.32433 6.86354 -0.002795 -0.008572 0.031101 12.34019 8.72896 6.89992 -0.005423 -0.014335 0.000008 2.63628 1.51583 6.89307 0.005201 -0.000817 -0.003602 12.33422 3.92155 6.89533 0.001956 -0.012628 -0.005498 10.95804 1.52533 6.91245 -0.006909 -0.009568 -0.006728 9.57376 3.92251 6.93515 -0.005442 -0.017900 -0.015004 9.57164 8.72316 6.90182 -0.008681 -0.014214 -0.000408 8.20155 6.32053 6.91451 -0.001830 -0.013146 0.035832 6.80954 8.73145 6.91827 0.004600 -0.003140 -0.001669 10.95268 6.32555 6.90349 -0.000767 -0.019096 -0.009208 8.73368 3.16810 9.23965 -0.080240 0.039903 0.103119 8.30407 5.66040 9.05545 -0.028818 -0.001847 0.195061 5.59778 5.16996 9.49821 0.039151 0.089296 0.051989 5.34390 6.73090 9.62824 0.077037 0.163224 0.062293 8.32502 5.73402 10.07463 0.046138 0.005516 0.128280 5.06072 5.94560 9.12872 -0.037705 0.048567 -0.043553 8.80070 3.26660 10.23886 0.147419 -0.109004 -0.037245 6.46465 4.10397 10.35368 -0.110582 -0.036831 -0.043229 7.83067 4.39759 10.84972 0.121946 0.066332 -0.536580 ----------------------------------------------------------------------------------- total drift: 0.000020 -0.000498 -0.002269 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7609435201 eV energy without entropy= -455.7607204260 energy(sigma->0) = -455.76086916 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.374 0.213 7.203 7.790 2 0.375 0.213 7.202 7.790 3 0.375 0.214 7.202 7.791 4 0.375 0.215 7.201 7.791 5 0.374 0.213 7.205 7.791 6 0.375 0.212 7.205 7.792 7 0.375 0.213 7.204 7.792 8 0.373 0.212 7.204 7.790 9 0.376 0.215 7.201 7.791 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.201 7.791 12 0.376 0.213 7.202 7.792 13 0.375 0.213 7.203 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.374 0.213 7.204 7.791 17 0.365 0.273 7.197 7.834 18 0.365 0.272 7.196 7.832 19 0.365 0.272 7.198 7.834 20 0.364 0.272 7.200 7.837 21 0.365 0.273 7.197 7.835 22 0.365 0.273 7.197 7.835 23 0.365 0.272 7.198 7.835 24 0.365 0.272 7.196 7.833 25 0.364 0.271 7.200 7.835 26 0.365 0.272 7.196 7.833 27 0.365 0.273 7.197 7.835 28 0.365 0.273 7.196 7.834 29 0.365 0.272 7.195 7.832 30 0.366 0.273 7.196 7.835 31 0.366 0.273 7.196 7.835 32 0.364 0.271 7.200 7.836 33 0.366 0.274 7.198 7.837 34 0.366 0.274 7.198 7.838 35 0.366 0.273 7.198 7.838 36 0.366 0.273 7.197 7.836 37 0.365 0.272 7.197 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.272 7.198 7.834 40 0.366 0.274 7.197 7.836 41 0.365 0.271 7.200 7.836 42 0.365 0.272 7.198 7.835 43 0.365 0.273 7.197 7.835 44 0.365 0.272 7.200 7.837 45 0.365 0.271 7.202 7.837 46 0.365 0.272 7.198 7.835 47 0.366 0.273 7.192 7.831 48 0.365 0.272 7.198 7.836 49 0.373 0.216 7.214 7.803 50 0.376 0.215 7.202 7.793 51 0.376 0.215 7.212 7.803 52 0.377 0.218 7.202 7.797 53 0.355 0.239 7.166 7.760 54 0.374 0.212 7.210 7.797 55 0.374 0.213 7.211 7.798 56 0.376 0.216 7.201 7.793 57 0.376 0.216 7.200 7.793 58 0.376 0.215 7.203 7.793 59 0.375 0.215 7.202 7.792 60 0.377 0.219 7.208 7.805 61 0.376 0.216 7.200 7.792 62 0.381 0.222 7.216 7.819 63 0.374 0.212 7.209 7.795 64 0.375 0.216 7.201 7.793 65 1.117 0.614 0.325 2.056 66 1.111 0.626 0.314 2.051 67 1.116 0.709 0.332 2.158 68 1.176 0.624 0.353 2.153 69 0.151 0.633 0.000 0.783 70 0.147 0.641 0.000 0.787 71 0.150 0.634 0.000 0.785 72 0.152 0.630 0.000 0.782 73 0.518 0.672 0.100 1.290 -------------------------------------------------- tot 29.31 21.39 462.25 512.95 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): 5271.200 User time (sec): 4331.968 System time (sec): 939.233 Elapsed time (sec): 5274.603 Maximum memory used (kb): 219192. Average memory used (kb): N/A Minor page faults: 137027 Major page faults: 0 Voluntary context switches: 3230