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 21:13:12 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 2.78 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 0.162 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 40 2.77 21 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 22 2.77 17 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 2.78 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 33 2.78 36 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 20 2.77 55 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 0.659 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 0.539 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 0.428 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) 0.658410430 0.661435000 0.001330340 0.408510470 0.911645300 0.001294800 0.408485790 0.661698480 0.002063550 0.158601150 0.911475990 0.002093750 0.908278630 0.411415950 0.001084520 0.908549470 0.161470830 0.001392230 0.658625100 0.411533920 0.001551360 0.158456700 0.161500300 0.000930200 0.908618160 0.911537490 0.002137140 0.908374780 0.661707390 0.001529880 0.658349200 0.911572510 0.001554340 0.158582520 0.661731200 0.002101060 0.658663320 0.161495470 0.001504560 0.408756240 0.411599320 0.001865160 0.408608080 0.161407810 0.001456430 0.158555870 0.411488920 0.001292560 0.741924470 0.744196920 0.080423270 0.741896750 0.493854730 0.080506150 0.491740600 0.744708630 0.080627780 0.991885320 0.494085670 0.080005100 0.491974080 0.994230320 0.080577350 0.241947370 0.244071890 0.080089040 0.242240000 0.994237640 0.080426710 0.991950410 0.243442910 0.080141780 0.491485140 0.494536870 0.081073100 0.241802050 0.743792300 0.081657710 0.241957400 0.494050090 0.080811210 0.992422100 0.743799030 0.081246130 0.742323510 0.243694760 0.080612400 0.741969240 0.993910420 0.080762960 0.492136550 0.244029420 0.080583390 0.992779680 0.992748840 0.081247270 0.326304750 0.325646100 0.158049190 0.075580030 0.575847010 0.158379560 0.074307110 0.325841700 0.157384990 0.825091500 0.575898620 0.157817150 0.576014800 0.076934260 0.158417060 0.575566890 0.826410920 0.158307280 0.325204860 0.076675700 0.158129140 0.825189910 0.826994530 0.158457390 0.575446210 0.576183020 0.158575560 0.576367690 0.326618270 0.158503920 0.324766330 0.576293310 0.159596390 0.825189450 0.326060110 0.158588640 0.325540050 0.826757530 0.158732930 0.075234710 0.075857960 0.158357910 0.076732510 0.824096730 0.160363530 0.826169070 0.076237210 0.158550660 0.411618930 0.405358140 0.237441060 0.409694500 0.157419700 0.237364430 0.159109930 0.404856280 0.235638710 0.659688530 0.158339210 0.238041310 0.159717730 0.656340400 0.239469650 0.907585270 0.909942090 0.237840710 0.906483240 0.658662060 0.236247500 0.658495870 0.909099040 0.237497520 0.158852240 0.157863080 0.237255810 0.908299890 0.408415430 0.237331710 0.908955720 0.158846880 0.237931490 0.659267180 0.408512720 0.238702940 0.409078240 0.908504450 0.237563450 0.410626730 0.658269130 0.238004460 0.159516870 0.909370500 0.238133850 0.658504910 0.658792000 0.237617450 0.622612450 0.329940970 0.318063110 0.454153080 0.589519110 0.311748070 0.235623590 0.538588690 0.326988280 0.131374130 0.701094190 0.331482720 0.452274910 0.597129040 0.346792980 0.146796080 0.619198830 0.314246130 0.623767580 0.340193150 0.352440440 0.369281600 0.427543390 0.356424620 0.477218570 0.458061640 0.373328450 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) 0.65841043 0.66143500 0.00133034 0.40851047 0.91164530 0.00129480 0.40848579 0.66169848 0.00206355 0.15860115 0.91147599 0.00209375 0.90827863 0.41141595 0.00108452 0.90854947 0.16147083 0.00139223 0.65862510 0.41153392 0.00155136 0.15845670 0.16150030 0.00093020 0.90861816 0.91153749 0.00213714 0.90837478 0.66170739 0.00152988 0.65834920 0.91157251 0.00155434 0.15858252 0.66173120 0.00210106 0.65866332 0.16149547 0.00150456 0.40875624 0.41159932 0.00186516 0.40860808 0.16140781 0.00145643 0.15855587 0.41148892 0.00129256 0.74192447 0.74419692 0.08042327 0.74189675 0.49385473 0.08050615 0.49174060 0.74470863 0.08062778 0.99188532 0.49408567 0.08000510 0.49197408 0.99423032 0.08057735 0.24194737 0.24407189 0.08008904 0.24224000 0.99423764 0.08042671 0.99195041 0.24344291 0.08014178 0.49148514 0.49453687 0.08107310 0.24180205 0.74379230 0.08165771 0.24195740 0.49405009 0.08081121 0.99242210 0.74379903 0.08124613 0.74232351 0.24369476 0.08061240 0.74196924 0.99391042 0.08076296 0.49213655 0.24402942 0.08058339 0.99277968 0.99274884 0.08124727 0.32630475 0.32564610 0.15804919 0.07558003 0.57584701 0.15837956 0.07430711 0.32584170 0.15738499 0.82509150 0.57589862 0.15781715 0.57601480 0.07693426 0.15841706 0.57556689 0.82641092 0.15830728 0.32520486 0.07667570 0.15812914 0.82518991 0.82699453 0.15845739 0.57544621 0.57618302 0.15857556 0.57636769 0.32661827 0.15850392 0.32476633 0.57629331 0.15959639 0.82518945 0.32606011 0.15858864 0.32554005 0.82675753 0.15873293 0.07523471 0.07585796 0.15835791 0.07673251 0.82409673 0.16036353 0.82616907 0.07623721 0.15855066 0.41161893 0.40535814 0.23744106 0.40969450 0.15741970 0.23736443 0.15910993 0.40485628 0.23563871 0.65968853 0.15833921 0.23804131 0.15971773 0.65634040 0.23946965 0.90758527 0.90994209 0.23784071 0.90648324 0.65866206 0.23624750 0.65849587 0.90909904 0.23749752 0.15885224 0.15786308 0.23725581 0.90829989 0.40841543 0.23733171 0.90895572 0.15884688 0.23793149 0.65926718 0.40851272 0.23870294 0.40907824 0.90850445 0.23756345 0.41062673 0.65826913 0.23800446 0.15951687 0.90937050 0.23813385 0.65850491 0.65879200 0.23761745 0.62261245 0.32994097 0.31806311 0.45415308 0.58951911 0.31174807 0.23562359 0.53858869 0.32698828 0.13137413 0.70109419 0.33148272 0.45227491 0.59712904 0.34679298 0.14679608 0.61919883 0.31424613 0.62376758 0.34019315 0.35244044 0.36928160 0.42754339 0.35642462 0.47721857 0.45806164 0.37332845 position of ions in cartesian coordinates (Angst): 10.96636046 6.35079193 0.03864959 9.58277295 8.75319512 0.03761706 8.19693197 6.35332174 0.05995111 6.81111516 8.75156949 0.06082849 12.35065604 3.95022503 0.03150792 10.96810088 1.55036798 0.04044764 9.58342669 3.95135773 0.04507075 2.65206194 1.55065094 0.02702455 15.12681844 8.75215998 0.06208907 13.73919978 6.35340729 0.04444671 12.35230605 8.75249623 0.04515733 5.42646119 6.35363591 0.06104086 8.19777512 1.55060456 0.04371110 6.81351857 3.95198567 0.05418740 5.42495216 1.54976289 0.04231281 4.03896050 3.95092566 0.03755199 12.35105859 7.14543348 2.33649008 10.96299219 4.74176394 2.33889794 9.58013209 7.15034668 2.34243159 13.73587026 4.74398132 2.32434123 10.96593133 9.54613816 2.34096647 4.03544588 2.34346503 2.32677989 8.19719554 9.54620844 2.33659002 12.34716664 2.33742585 2.32831211 8.19048553 4.74831354 2.35536921 6.80400916 7.14154851 2.37235354 5.42129840 4.74363970 2.34776067 15.12609467 7.14161313 2.36039615 9.58097469 2.33984400 2.34198476 13.73582891 9.54306663 2.34635889 6.80903246 2.34305725 2.34114195 16.51009960 9.53191368 2.36042927 5.42291002 3.12670274 4.59171038 4.03012643 5.52901577 4.60130843 2.63012210 3.12858080 4.57241377 12.34017001 5.52951130 4.58496906 6.81269866 0.73868706 4.60239790 10.96241809 7.93481416 4.59920852 4.03056103 0.73620449 4.59403313 13.73319835 7.94041771 4.60356958 9.57395461 5.53224198 4.60700270 8.20072160 3.13603706 4.60492139 6.79530365 5.53330093 4.63666028 10.95628903 3.13067787 4.60738271 8.19231734 7.93814215 4.61157468 1.25463429 0.72835293 4.60067945 5.41906343 7.91259438 4.65894755 9.58226956 0.73199431 4.60627930 6.81065927 3.89206075 6.89823580 5.41488930 1.51147091 6.89600952 4.00833561 3.88724213 6.84587319 8.19164496 1.52029962 6.91567451 5.40916353 6.30187595 6.95717124 15.10652287 8.73684169 6.90984660 13.70134684 6.32416745 6.86356000 12.34022061 8.72874711 6.89987610 2.63628451 1.51572804 6.89285384 12.33425852 3.92141543 6.89505892 10.95805920 1.52517403 6.91248398 9.57379749 3.92234957 6.93489646 9.57165662 8.72303814 6.90179153 8.20165793 6.32039472 6.91460393 6.80959598 8.73135355 6.91836302 10.95275662 6.32541507 6.90336036 8.73185177 3.16794008 9.24050092 8.30311794 5.66028893 9.05703377 5.59797353 5.17127867 9.49979865 5.34301125 6.73158107 9.63037297 8.32448012 5.73335594 10.07517297 5.06001012 5.94525983 9.12960844 8.80149101 3.26637676 10.23924532 6.46425238 4.10507323 10.35499536 7.83011495 4.39809530 10.84609241 -------------------------------------------------------------------------------------------------------- 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 4545 (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) : 0.4231316E+04 (-0.2539301E+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] -14241.969968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009631 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66201375 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406692.48218214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.18339591 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00194115 eigenvalues EBANDS = 2476.89470377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.31643687 eV energy without entropy = 4231.31837803 energy(sigma->0) = 4231.31708392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4335952E+04 (-0.3931701E+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] -14241.969968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009631 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66201375 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406692.48218214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.18339591 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00175477 eigenvalues EBANDS = -1859.05755521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.63563573 eV energy without entropy = -104.63388096 energy(sigma->0) = -104.63505081 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.3223005E+03 (-0.3017541E+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] -14241.969968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009631 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66201375 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406692.48218214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.18339591 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00776434 eigenvalues EBANDS = -2181.36757633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.93613774 eV energy without entropy = -426.94390208 energy(sigma->0) = -426.93872585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.8462225E+01 (-0.8358129E+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] -14241.969968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009631 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66201375 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406692.48218214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.18339591 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01121597 eigenvalues EBANDS = -2189.83325285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.39836263 eV energy without entropy = -435.40957859 energy(sigma->0) = -435.40210128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11240 total energy-change (2. order) :-0.3004731E+00 (-0.2993515E+00) number of electron 674.0000010 magnetization 69.7819278 augmentation part 188.6872325 magnetization 54.6351346 DIPCOR: dipole corrections for dipol direction 3 min pos 234, dipolmoment 0.000000 0.000000 -0.000347 electrons x Angstroem Tr[quadrupol] -14241.969968 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.009631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99386E+01 rms(broyden)= 0.99382E+01 rms(prec ) = 0.10005E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66201375 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406692.48218214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.18339591 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01151662 eigenvalues EBANDS = -2190.13402660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.69883573 eV energy without entropy = -435.71035235 energy(sigma->0) = -435.70267460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9714 total energy-change (2. order) : 0.5697236E+02 (-0.1144175E+02) number of electron 674.0000011 magnetization 66.3956178 augmentation part 198.5302490 magnetization 48.0754439 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.053052 electrons x Angstroem Tr[quadrupol] -14233.019229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000082 eV added-field ion interaction 0.110497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67332E+01 rms(broyden)= 0.67330E+01 rms(prec ) = 0.69145E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0694 1.0694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.76279762 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -405965.87130351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.73699473 PAW double counting = 52078.31082864 -50369.48377927 entropy T*S EENTRO = 0.00320170 eigenvalues EBANDS = -2777.39373769 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.72647474 eV energy without entropy = -378.72967644 energy(sigma->0) = -378.72754197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9887 total energy-change (2. order) :-0.1156888E+03 (-0.1568316E+02) number of electron 674.0000010 magnetization 63.2732791 augmentation part 194.6042738 magnetization 52.7825050 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.524485 electrons x Angstroem Tr[quadrupol] -14257.334702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008048 eV added-field ion interaction -10.481601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89364E+01 rms(broyden)= 0.89362E+01 rms(prec ) = 0.99431E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8899 1.4239 0.3558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.16273424 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406789.96254006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.83035294 PAW double counting = 57313.18541394 -55650.93962457 entropy T*S EENTRO = -0.00390514 eigenvalues EBANDS = -1997.89621655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -494.41526218 eV energy without entropy = -494.41135704 energy(sigma->0) = -494.41396047 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9791 total energy-change (2. order) : 0.1111612E+03 (-0.5740296E+01) number of electron 674.0000010 magnetization 61.2323786 augmentation part 201.5784330 magnetization 46.3575556 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.228389 electrons x Angstroem Tr[quadrupol] -14244.594814 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001526 eV added-field ion interaction 4.564262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31476E+01 rms(broyden)= 0.31473E+01 rms(prec ) = 0.36980E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9523 1.9122 0.6245 0.3202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.21511908 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406187.47286757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.15226580 PAW double counting = 60515.70736481 -58888.14584976 entropy T*S EENTRO = 0.01049158 eigenvalues EBANDS = -2474.92907379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25402681 eV energy without entropy = -383.26451839 energy(sigma->0) = -383.25752400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10259 total energy-change (2. order) :-0.1345552E+03 (-0.4754769E+01) number of electron 674.0000011 magnetization 59.4651887 augmentation part 196.7476764 magnetization 46.8856169 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -3.341753 electrons x Angstroem Tr[quadrupol] -14239.542562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.326702 eV added-field ion interaction -36.871875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89074E+01 rms(broyden)= 0.89072E+01 rms(prec ) = 0.12330E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8336 2.1533 0.7307 0.3160 0.1342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.45380555 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406134.81578307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.99237982 PAW double counting = 61368.74100539 -59744.84432230 entropy T*S EENTRO = -0.01222355 eigenvalues EBANDS = -2615.53262468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -517.80923981 eV energy without entropy = -517.79701625 energy(sigma->0) = -517.80516529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10376 total energy-change (2. order) : 0.1332356E+03 (-0.3023614E+01) number of electron 674.0000010 magnetization 58.1860312 augmentation part 201.4042604 magnetization 40.5504151 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.595396 electrons x Angstroem Tr[quadrupol] -14246.143424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010371 eV added-field ion interaction 11.898723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33370E+01 rms(broyden)= 0.33366E+01 rms(prec ) = 0.37620E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7504 2.2129 0.7618 0.3867 0.2845 0.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.54073506 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406247.06062031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.29333098 PAW double counting = 62122.50110107 -60505.46905891 entropy T*S EENTRO = 0.00819252 eigenvalues EBANDS = -2416.59583836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.57363491 eV energy without entropy = -384.58182743 energy(sigma->0) = -384.57636575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9789 total energy-change (2. order) : 0.8970288E+01 (-0.6293051E+00) number of electron 674.0000011 magnetization 57.3597893 augmentation part 201.2657944 magnetization 40.5232686 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.108136 electrons x Angstroem Tr[quadrupol] -14245.518419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000342 eV added-field ion interaction -2.483687 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16694E+01 rms(broyden)= 0.16693E+01 rms(prec ) = 0.18624E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7062 2.0052 0.7434 0.7434 0.3197 0.3197 0.1056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.16835405 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406256.72787898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.34334411 PAW double counting = 62340.67997172 -60724.57445511 entropy T*S EENTRO = 0.00388558 eigenvalues EBANDS = -2380.70509113 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.60334673 eV energy without entropy = -375.60723231 energy(sigma->0) = -375.60464192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10271 total energy-change (2. order) :-0.4557588E+01 (-0.4853008E+00) number of electron 674.0000011 magnetization 56.0261769 augmentation part 200.9400399 magnetization 39.6533647 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.222289 electrons x Angstroem Tr[quadrupol] -14244.470207 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001446 eV added-field ion interaction -4.442343 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13543E+01 rms(broyden)= 0.13543E+01 rms(prec ) = 0.14452E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6930 2.0033 0.7863 0.7863 0.5401 0.3145 0.3145 0.1060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.20859463 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406245.37375580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.28741355 PAW double counting = 61874.46119284 -60251.78762398 entropy T*S EENTRO = -0.00629504 eigenvalues EBANDS = -2398.15898441 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.16093517 eV energy without entropy = -380.15464013 energy(sigma->0) = -380.15883682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10162 total energy-change (2. order) :-0.2684701E+01 (-0.1570210E+00) number of electron 674.0000011 magnetization 53.9985024 augmentation part 200.7632323 magnetization 38.2852268 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.127671 electrons x Angstroem Tr[quadrupol] -14245.299765 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000477 eV added-field ion interaction -1.789609 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13217E+01 rms(broyden)= 0.13217E+01 rms(prec ) = 0.13999E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6912 2.1034 1.0382 0.6713 0.6713 0.3429 0.3429 0.1060 0.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.86229764 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406272.41648203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.19186490 PAW double counting = 61910.16570009 -60287.16496945 entropy T*S EENTRO = -0.00715911 eigenvalues EBANDS = -2374.68541135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84563628 eV energy without entropy = -382.83847717 energy(sigma->0) = -382.84324991 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10044 total energy-change (2. order) :-0.5412386E+00 (-0.5184653E-01) number of electron 674.0000011 magnetization 51.8261835 augmentation part 200.5722762 magnetization 35.8379954 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.110817 electrons x Angstroem Tr[quadrupol] -14246.683919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000359 eV added-field ion interaction -0.561448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94407E+00 rms(broyden)= 0.94405E+00 rms(prec ) = 0.97365E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6946 2.1630 1.0988 0.7199 0.7199 0.5666 0.1060 0.3164 0.3164 0.2440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.09057577 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406317.82340637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.24316900 PAW double counting = 62103.11752075 -60481.85607543 entropy T*S EENTRO = -0.00968165 eigenvalues EBANDS = -2328.35750000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38687490 eV energy without entropy = -383.37719325 energy(sigma->0) = -383.38364768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10397 total energy-change (2. order) :-0.2919712E+01 (-0.5466659E-01) number of electron 674.0000010 magnetization 48.1313821 augmentation part 200.4914646 magnetization 32.4397822 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.118243 electrons x Angstroem Tr[quadrupol] -14247.708828 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000409 eV added-field ion interaction 0.459305 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87508E+00 rms(broyden)= 0.87507E+00 rms(prec ) = 0.90742E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6992 2.1672 1.1134 1.1134 0.6528 0.6528 0.1060 0.3208 0.3208 0.3285 0.2162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.11127904 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406349.81442930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.12827380 PAW double counting = 62146.58198124 -60526.08834166 entropy T*S EENTRO = -0.00553003 eigenvalues EBANDS = -2297.42834325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.30658713 eV energy without entropy = -386.30105710 energy(sigma->0) = -386.30474379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11426 total energy-change (2. order) :-0.4811548E+01 (-0.1214026E+00) number of electron 674.0000010 magnetization 43.5556196 augmentation part 200.3733710 magnetization 28.7203536 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.137226 electrons x Angstroem Tr[quadrupol] -14248.838954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000551 eV added-field ion interaction 0.942474 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78518E+00 rms(broyden)= 0.78516E+00 rms(prec ) = 0.83563E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7621 2.0747 2.0747 1.1700 0.5945 0.5945 0.6403 0.1060 0.3246 0.3246 0.2667 0.2125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.59430641 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406386.68191183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.32739499 PAW double counting = 62037.95177544 -60417.03978681 entropy T*S EENTRO = -0.00581576 eigenvalues EBANDS = -2263.47262108 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.11813560 eV energy without entropy = -391.11231984 energy(sigma->0) = -391.11619701 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12033 total energy-change (2. order) :-0.5609797E+01 (-0.2058810E+00) number of electron 674.0000010 magnetization 37.2267113 augmentation part 200.2100298 magnetization 23.5345084 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.203468 electrons x Angstroem Tr[quadrupol] -14249.364188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001211 eV added-field ion interaction -7.101589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65258E+00 rms(broyden)= 0.65256E+00 rms(prec ) = 0.69387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8637 2.8872 2.7250 1.1090 0.7821 0.6388 0.6388 0.1060 0.3255 0.3255 0.3613 0.2553 0.2095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.54958292 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406416.58775040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.02701736 PAW double counting = 61799.05871701 -60176.27550551 entropy T*S EENTRO = -0.01376791 eigenvalues EBANDS = -2229.69474903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.72793252 eV energy without entropy = -396.71416461 energy(sigma->0) = -396.72334322 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12634 total energy-change (2. order) :-0.6261372E+01 (-0.3519797E+00) number of electron 674.0000010 magnetization 35.0238655 augmentation part 200.0953926 magnetization 23.7494443 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.242291 electrons x Angstroem Tr[quadrupol] -14250.102766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001717 eV added-field ion interaction -11.348243 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70896E+00 rms(broyden)= 0.70895E+00 rms(prec ) = 0.73372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8727 3.7433 2.4728 1.0157 0.9274 0.6224 0.6224 0.1060 0.3909 0.3443 0.3443 0.2943 0.2537 0.2073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.30242292 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406438.04944923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.43495564 PAW double counting = 61529.18660072 -59904.12485488 entropy T*S EENTRO = -0.01912296 eigenvalues EBANDS = -2208.92837940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.98930416 eV energy without entropy = -402.97018120 energy(sigma->0) = -402.98292984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.1438326E+01 (-0.5364514E-01) number of electron 674.0000010 magnetization 32.0230666 augmentation part 200.0709699 magnetization 21.6600616 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.260986 electrons x Angstroem Tr[quadrupol] -14250.158927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001993 eV added-field ion interaction -13.781228 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67403E+00 rms(broyden)= 0.67402E+00 rms(prec ) = 0.69943E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8830 4.3270 2.4153 1.0099 1.0099 0.6100 0.6100 0.4742 0.4742 0.1060 0.3127 0.3127 0.2710 0.2204 0.2097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.86916254 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406438.41168166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.62021507 PAW double counting = 61497.18728233 -59871.92143561 entropy T*S EENTRO = -0.01429004 eigenvalues EBANDS = -2206.96540587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.42763021 eV energy without entropy = -404.41334017 energy(sigma->0) = -404.42286686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11570 total energy-change (2. order) :-0.2466713E+01 (-0.8122676E-01) number of electron 674.0000010 magnetization 25.3430227 augmentation part 200.0365057 magnetization 15.9153285 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.268895 electrons x Angstroem Tr[quadrupol] -14250.269803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002115 eV added-field ion interaction -13.396585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61929E+00 rms(broyden)= 0.61928E+00 rms(prec ) = 0.65180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0405 6.5207 2.2584 1.1419 1.1419 0.8555 0.6737 0.6737 0.5791 0.3498 0.3221 0.3221 0.1060 0.2565 0.2083 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.25368292 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406433.46776670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.77825140 PAW double counting = 61483.14261569 -59857.88585029 entropy T*S EENTRO = -0.00405656 eigenvalues EBANDS = -2212.91974320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.89434370 eV energy without entropy = -406.89028714 energy(sigma->0) = -406.89299151 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13304 total energy-change (2. order) :-0.3738944E+01 (-0.2391835E+00) number of electron 674.0000010 magnetization 21.4652092 augmentation part 200.0204373 magnetization 14.5250482 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.271444 electrons x Angstroem Tr[quadrupol] -14250.314190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002156 eV added-field ion interaction -13.523569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57004E+00 rms(broyden)= 0.57003E+00 rms(prec ) = 0.59021E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1487 8.5118 2.1736 1.3843 1.3843 0.8949 0.6781 0.6781 0.5869 0.1060 0.3905 0.3227 0.3227 0.2817 0.2610 0.2082 0.1950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.12665818 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406413.59235098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.69878424 PAW double counting = 61485.04512263 -59860.20252445 entropy T*S EENTRO = -0.02622668 eigenvalues EBANDS = -2232.89127413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.63328816 eV energy without entropy = -410.60706148 energy(sigma->0) = -410.62454593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11627 total energy-change (2. order) :-0.1936144E+01 (-0.6379504E-01) number of electron 674.0000010 magnetization 19.7485047 augmentation part 200.0077557 magnetization 14.8056043 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.231050 electrons x Angstroem Tr[quadrupol] -14250.278672 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001562 eV added-field ion interaction -9.443004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57471E+00 rms(broyden)= 0.57470E+00 rms(prec ) = 0.58199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1325 9.0933 2.1784 1.4446 1.4446 0.8595 0.6859 0.6859 0.5972 0.3948 0.3230 0.3230 0.1060 0.2602 0.2602 0.2073 0.2073 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.20781773 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406392.35796827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.79848275 PAW double counting = 61491.29069647 -59866.82697916 entropy T*S EENTRO = -0.02864557 eigenvalues EBANDS = -2257.86135957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.56943258 eV energy without entropy = -412.54078701 energy(sigma->0) = -412.55988406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10462 total energy-change (2. order) :-0.1112188E+01 (-0.1117781E-01) number of electron 674.0000010 magnetization 18.9604987 augmentation part 200.0184725 magnetization 14.8395046 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.223964 electrons x Angstroem Tr[quadrupol] -14250.110604 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001467 eV added-field ion interaction -8.485170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56533E+00 rms(broyden)= 0.56533E+00 rms(prec ) = 0.57086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0719 9.1159 2.1802 1.4455 1.4455 0.8586 0.6863 0.6863 0.5977 0.3938 0.3228 0.3228 0.1060 0.2590 0.2590 0.2053 0.2053 0.1737 0.0302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.16574572 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406380.41407840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.64289354 PAW double counting = 61475.43308291 -59851.01710020 entropy T*S EENTRO = -0.02260445 eigenvalues EBANDS = -2270.67808308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.68162093 eV energy without entropy = -413.65901647 energy(sigma->0) = -413.67408611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10435 total energy-change (2. order) :-0.4149450E+00 (-0.3321208E-02) number of electron 674.0000010 magnetization 17.6127154 augmentation part 200.0247331 magnetization 13.8459478 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.221530 electrons x Angstroem Tr[quadrupol] -14250.020084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001436 eV added-field ion interaction -7.731999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56325E+00 rms(broyden)= 0.56325E+00 rms(prec ) = 0.56950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0664 9.3578 2.1892 1.4444 1.4444 0.8736 0.6876 0.6876 0.5994 0.3580 0.3580 0.1060 0.3927 0.3226 0.3226 0.2682 0.2682 0.2081 0.1968 0.1770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.91894812 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406375.30023998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.22160477 PAW double counting = 61460.63626766 -59836.16646861 entropy T*S EENTRO = -0.01965172 eigenvalues EBANDS = -2276.59554923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09656593 eV energy without entropy = -414.07691422 energy(sigma->0) = -414.09001536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10867 total energy-change (2. order) :-0.2546617E+00 (-0.3614699E-02) number of electron 674.0000010 magnetization 14.3934934 augmentation part 200.0222621 magnetization 11.2134859 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.220810 electrons x Angstroem Tr[quadrupol] -14249.891376 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001426 eV added-field ion interaction -7.706878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56729E+00 rms(broyden)= 0.56729E+00 rms(prec ) = 0.57475E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1325 10.3480 2.1959 1.4070 1.4070 0.9132 0.9132 0.9277 0.6802 0.6802 0.6078 0.4152 0.1060 0.3246 0.3246 0.2900 0.2900 0.2514 0.2083 0.1930 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.94407886 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406368.62830866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.94941333 PAW double counting = 61444.51392304 -59820.01076797 entropy T*S EENTRO = -0.01291538 eigenvalues EBANDS = -2283.31517390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35122765 eV energy without entropy = -414.33831226 energy(sigma->0) = -414.34692252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12287 total energy-change (2. order) :-0.4348986E+00 (-0.1187322E-01) number of electron 674.0000010 magnetization 10.2405992 augmentation part 200.0242670 magnetization 8.1424471 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.205873 electrons x Angstroem Tr[quadrupol] -14249.626954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001240 eV added-field ion interaction -7.185506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52357E+00 rms(broyden)= 0.52357E+00 rms(prec ) = 0.52928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2343 12.1660 2.1706 1.6325 1.6325 1.2352 1.2352 0.8621 0.6800 0.6800 0.6148 0.4969 0.1060 0.3227 0.3227 0.3439 0.3439 0.2532 0.2532 0.2083 0.1936 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.46563732 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406354.41653117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.45632715 PAW double counting = 61422.32055937 -59797.85787139 entropy T*S EENTRO = 0.00602864 eigenvalues EBANDS = -2297.96879922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.78612627 eV energy without entropy = -414.79215491 energy(sigma->0) = -414.78813581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12246 total energy-change (2. order) :-0.4247366E+00 (-0.1078902E-01) number of electron 674.0000010 magnetization 7.5487155 augmentation part 200.0351814 magnetization 6.0361307 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.166982 electrons x Angstroem Tr[quadrupol] -14249.113781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000816 eV added-field ion interaction -4.831703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40240E+00 rms(broyden)= 0.40239E+00 rms(prec ) = 0.41289E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3060 14.1009 2.1023 1.8340 1.8340 1.2862 1.2862 0.7036 0.7036 0.7153 0.6238 0.6238 0.4575 0.1060 0.3226 0.3226 0.3592 0.2857 0.2587 0.2387 0.2083 0.1934 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.81986414 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406331.42923674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90567468 PAW double counting = 61416.51220925 -59792.26086965 entropy T*S EENTRO = 0.01240407 eigenvalues EBANDS = -2322.97943168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.21086288 eV energy without entropy = -415.22326695 energy(sigma->0) = -415.21499757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11756 total energy-change (2. order) :-0.2191334E+00 (-0.5609414E-02) number of electron 674.0000010 magnetization 6.3962703 augmentation part 200.0582636 magnetization 5.3063277 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.139428 electrons x Angstroem Tr[quadrupol] -14248.551344 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000569 eV added-field ion interaction -2.786410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35734E+00 rms(broyden)= 0.35734E+00 rms(prec ) = 0.37428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3656 15.9150 1.9914 1.8381 1.8381 1.4699 1.4699 0.8317 0.8317 0.7122 0.6567 0.6567 0.5090 0.3670 0.3230 0.3230 0.1060 0.3017 0.2623 0.2512 0.2083 0.1939 0.1848 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.86540459 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406306.25739102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.47610475 PAW double counting = 61451.14926963 -59827.39748856 entropy T*S EENTRO = 0.00840261 eigenvalues EBANDS = -2349.48282130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.42999626 eV energy without entropy = -415.43839887 energy(sigma->0) = -415.43279713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11105 total energy-change (2. order) :-0.5041587E+00 (-0.4191673E-02) number of electron 674.0000010 magnetization 5.9681466 augmentation part 200.1008266 magnetization 4.9845063 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.135185 electrons x Angstroem Tr[quadrupol] -14247.681245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000535 eV added-field ion interaction -3.104959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24891E+00 rms(broyden)= 0.24891E+00 rms(prec ) = 0.26944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4804 18.6099 2.0645 2.0645 1.8375 1.6782 1.6782 0.9381 0.9381 0.6602 0.6602 0.6907 0.5616 0.4709 0.1060 0.3667 0.3232 0.3232 0.3119 0.2569 0.2485 0.2082 0.1935 0.1666 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.54688925 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406276.00938713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.71813793 PAW double counting = 61522.55269670 -59899.58481994 entropy T*S EENTRO = 0.00694171 eigenvalues EBANDS = -2378.37313654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93415499 eV energy without entropy = -415.94109670 energy(sigma->0) = -415.93646889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10801 total energy-change (2. order) :-0.6008651E+00 (-0.4003653E-02) number of electron 674.0000010 magnetization 4.8994942 augmentation part 200.1574364 magnetization 3.9172193 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.113872 electrons x Angstroem Tr[quadrupol] -14246.961259 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000379 eV added-field ion interaction -1.256424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20384E+00 rms(broyden)= 0.20384E+00 rms(prec ) = 0.21790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5404 20.5821 2.1861 2.1861 1.9327 1.9327 1.5432 0.9854 0.9854 0.6698 0.6698 0.6376 0.6376 0.5541 0.1060 0.3883 0.3231 0.3231 0.3256 0.2961 0.2581 0.2468 0.2082 0.1935 0.1666 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.39557997 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406245.67223663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.88625959 PAW double counting = 61585.15745473 -59962.91751921 entropy T*S EENTRO = 0.00732907 eigenvalues EBANDS = -2409.60041071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53502013 eV energy without entropy = -416.54234920 energy(sigma->0) = -416.53746316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10490 total energy-change (2. order) :-0.2938167E+00 (-0.2265041E-02) number of electron 674.0000010 magnetization 3.7740543 augmentation part 200.1964958 magnetization 2.9797365 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.056705 electrons x Angstroem Tr[quadrupol] -14246.156320 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000094 eV added-field ion interaction -2.825101 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15053E+00 rms(broyden)= 0.15052E+00 rms(prec ) = 0.15875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5496 21.6482 2.1577 2.1577 2.0938 2.0938 1.4697 1.0025 1.0025 0.6837 0.6837 0.6790 0.6790 0.5673 0.4438 0.1060 0.3232 0.3232 0.3544 0.3097 0.2661 0.2554 0.2476 0.2082 0.1934 0.1666 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.82718819 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406220.88895536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39370922 PAW double counting = 61615.25606679 -59993.48712599 entropy T*S EENTRO = 0.00580769 eigenvalues EBANDS = -2432.14405040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82883682 eV energy without entropy = -416.83464451 energy(sigma->0) = -416.83077271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10498 total energy-change (2. order) :-0.1993846E+00 (-0.1531676E-02) number of electron 674.0000010 magnetization 2.9287900 augmentation part 200.2255067 magnetization 2.3668452 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.017815 electrons x Angstroem Tr[quadrupol] -14245.666242 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -1.153336 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10868E+00 rms(broyden)= 0.10868E+00 rms(prec ) = 0.11578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5425 22.3381 2.3951 2.3951 1.9477 1.9477 1.4439 1.0049 1.0049 0.7729 0.7729 0.6775 0.6775 0.5694 0.4986 0.1060 0.3757 0.3233 0.3233 0.3194 0.2967 0.2568 0.2495 0.1935 0.2084 0.2112 0.1666 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.49903827 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406201.75272422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04524732 PAW double counting = 61634.54826497 -60013.13992301 entropy T*S EENTRO = 0.00332444 eigenvalues EBANDS = -2452.43997218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02822138 eV energy without entropy = -417.03154581 energy(sigma->0) = -417.02932952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10399 total energy-change (2. order) :-0.1288549E+00 (-0.8877801E-03) number of electron 674.0000010 magnetization 2.2025394 augmentation part 200.2434039 magnetization 1.8188493 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.005016 electrons x Angstroem Tr[quadrupol] -14245.283018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.354693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86904E-01 rms(broyden)= 0.86901E-01 rms(prec ) = 0.90642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5185 22.6272 2.4497 2.4497 1.8965 1.8965 1.4735 1.0640 1.0640 0.8139 0.8139 0.6714 0.6714 0.5838 0.5091 0.4293 0.1060 0.3233 0.3233 0.3487 0.3084 0.2726 0.2571 0.2464 0.2083 0.1935 0.1666 0.1720 0.1779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.29768963 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406188.78909638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.82146923 PAW double counting = 61645.92772890 -60024.73752896 entropy T*S EENTRO = 0.00121260 eigenvalues EBANDS = -2465.88707428 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15707623 eV energy without entropy = -417.15828883 energy(sigma->0) = -417.15748043 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10564 total energy-change (2. order) :-0.8911298E-01 (-0.5931680E-03) number of electron 674.0000010 magnetization 1.6163283 augmentation part 200.2509453 magnetization 1.3878541 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.009187 electrons x Angstroem Tr[quadrupol] -14244.873364 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.649590 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76574E-01 rms(broyden)= 0.76572E-01 rms(prec ) = 0.84714E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5090 22.9343 2.5811 2.5811 1.6854 1.5651 1.5651 1.2816 1.2816 0.7904 0.7904 0.6715 0.6715 0.6656 0.6011 0.6011 0.1060 0.4026 0.3231 0.3231 0.3491 0.3090 0.2670 0.2566 0.2481 0.2082 0.1935 0.1666 0.1728 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.00279061 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406176.46692903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67894039 PAW double counting = 61645.07210787 -60023.91761917 entropy T*S EENTRO = -0.00022204 eigenvalues EBANDS = -2477.82378087 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.24618922 eV energy without entropy = -417.24596717 energy(sigma->0) = -417.24611520 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11012 total energy-change (2. order) :-0.8334316E-01 (-0.7350824E-03) number of electron 674.0000010 magnetization 0.6560727 augmentation part 200.2436733 magnetization 0.5470355 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.007537 electrons x Angstroem Tr[quadrupol] -14244.519482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.532933 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56280E-01 rms(broyden)= 0.56278E-01 rms(prec ) = 0.58131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5214 23.6149 2.7698 2.7698 1.6388 1.6388 1.5212 1.5212 1.0269 1.0269 0.8523 0.8523 0.6748 0.6748 0.5932 0.5186 0.5186 0.1060 0.3684 0.3230 0.3230 0.3310 0.3057 0.2618 0.2538 0.2474 0.2082 0.1935 0.1727 0.1666 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.11944850 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406166.29560495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60307572 PAW double counting = 61627.67573621 -60006.28159408 entropy T*S EENTRO = -0.00030278 eigenvalues EBANDS = -2488.35881403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32953237 eV energy without entropy = -417.32922959 energy(sigma->0) = -417.32943144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11529 total energy-change (2. order) :-0.1064071E+00 (-0.1101724E-02) number of electron 674.0000010 magnetization -0.1850472 augmentation part 200.2412212 magnetization -0.1019508 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.008868 electrons x Angstroem Tr[quadrupol] -14244.024200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.574082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59123E-01 rms(broyden)= 0.59122E-01 rms(prec ) = 0.63260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5347 24.1332 2.9220 2.9220 1.8293 1.8293 1.6381 1.6381 1.0544 1.0544 0.8524 0.8524 0.6744 0.6744 0.6271 0.5553 0.5553 0.1060 0.4029 0.3231 0.3231 0.3494 0.3080 0.2866 0.2564 0.2492 0.2492 0.2082 0.1935 0.1726 0.1666 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.07829861 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406150.69740605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46228238 PAW double counting = 61621.76764965 -60000.27975407 entropy T*S EENTRO = -0.00041172 eigenvalues EBANDS = -2503.97512129 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.43593945 eV energy without entropy = -417.43552773 energy(sigma->0) = -417.43580221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11678 total energy-change (2. order) :-0.8204063E-01 (-0.1180869E-02) number of electron 674.0000010 magnetization -0.4377100 augmentation part 200.2412719 magnetization -0.1995082 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.019095 electrons x Angstroem Tr[quadrupol] -14243.546568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -1.122268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69828E-01 rms(broyden)= 0.69827E-01 rms(prec ) = 0.73591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5285 24.3057 3.7321 2.3017 2.3017 1.7792 1.6457 1.6457 1.1386 1.1386 0.8677 0.8677 0.6725 0.6725 0.6227 0.5768 0.5768 0.4344 0.1060 0.3230 0.3230 0.3537 0.3278 0.3090 0.2597 0.2573 0.2483 0.2082 0.1935 0.2156 0.1726 0.1666 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.53010454 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406136.16439247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34316566 PAW double counting = 61621.76026080 -60000.24156574 entropy T*S EENTRO = 0.00005047 eigenvalues EBANDS = -2517.95412638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51798008 eV energy without entropy = -417.51803056 energy(sigma->0) = -417.51799691 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11204 total energy-change (2. order) :-0.5695048E-01 (-0.5870424E-03) number of electron 674.0000010 magnetization -0.3468613 augmentation part 200.2405701 magnetization -0.0765585 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.028234 electrons x Angstroem Tr[quadrupol] -14243.305270 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -1.575141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60176E-01 rms(broyden)= 0.60175E-01 rms(prec ) = 0.62461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5288 24.2871 4.5133 2.4723 2.4723 1.5926 1.5926 1.6124 1.2673 1.2673 0.8945 0.8945 0.6729 0.6729 0.5936 0.5936 0.5593 0.5593 0.1060 0.3880 0.3231 0.3231 0.3555 0.3103 0.2875 0.2586 0.2492 0.2492 0.2082 0.1935 0.1666 0.1684 0.1720 0.1731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.07721921 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406129.25313244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28047479 PAW double counting = 61620.40083070 -59998.83126428 entropy T*S EENTRO = 0.00045257 eigenvalues EBANDS = -2524.45803413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.57493057 eV energy without entropy = -417.57538313 energy(sigma->0) = -417.57508142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11696 total energy-change (2. order) :-0.6497698E-01 (-0.7845306E-03) number of electron 674.0000010 magnetization -0.0707400 augmentation part 200.2373944 magnetization 0.1488260 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.042508 electrons x Angstroem Tr[quadrupol] -14243.113100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction -2.244619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40759E-01 rms(broyden)= 0.40759E-01 rms(prec ) = 0.41944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5219 24.1638 4.9638 2.6082 2.6082 1.5853 1.5853 1.5457 1.3404 1.3404 0.9275 0.9275 0.6751 0.6751 0.6711 0.6711 0.5328 0.5328 0.4959 0.1060 0.3230 0.3230 0.3747 0.3510 0.3084 0.2777 0.2578 0.2485 0.2475 0.2082 0.1935 0.1726 0.1688 0.1666 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.40771125 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406124.44506695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23462007 PAW double counting = 61616.27275937 -59994.59584647 entropy T*S EENTRO = 0.00033531 eigenvalues EBANDS = -2528.72294317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63990754 eV energy without entropy = -417.64024285 energy(sigma->0) = -417.64001931 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11479 total energy-change (2. order) :-0.4014733E-01 (-0.5170894E-03) number of electron 674.0000010 magnetization -0.0633058 augmentation part 200.2321678 magnetization 0.0645234 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.058860 electrons x Angstroem Tr[quadrupol] -14243.016846 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000101 eV added-field ion interaction -2.932447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25357E-01 rms(broyden)= 0.25357E-01 rms(prec ) = 0.26245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5267 24.2738 5.6448 2.5904 2.5904 1.5519 1.5519 1.5292 1.5292 1.4928 0.9392 0.9392 0.7551 0.7551 0.6752 0.6752 0.5859 0.5514 0.5514 0.1060 0.4055 0.3641 0.3231 0.3231 0.3244 0.3071 0.2708 0.2577 0.2475 0.2475 0.2082 0.1935 0.1726 0.1689 0.1666 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.71983521 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406122.73312533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22260016 PAW double counting = 61612.85546143 -59991.08356492 entropy T*S EENTRO = 0.00001475 eigenvalues EBANDS = -2529.86979921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68005487 eV energy without entropy = -417.68006962 energy(sigma->0) = -417.68005979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11359 total energy-change (2. order) :-0.6351754E-01 (-0.3799715E-03) number of electron 674.0000010 magnetization -0.1865375 augmentation part 200.2315959 magnetization -0.0924475 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.073607 electrons x Angstroem Tr[quadrupol] -14242.893410 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000159 eV added-field ion interaction -3.447554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18407E-01 rms(broyden)= 0.18406E-01 rms(prec ) = 0.19847E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5736 24.5456 7.2292 2.6302 2.6302 1.9020 1.9020 1.5336 1.5336 1.2381 0.9634 0.9634 0.8511 0.8511 0.6743 0.6743 0.6102 0.6102 0.5750 0.5265 0.1060 0.3866 0.3231 0.3231 0.3559 0.3080 0.3080 0.2685 0.2574 0.2489 0.2458 0.2082 0.1935 0.1726 0.1689 0.1666 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.20467050 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406119.46646740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15836133 PAW double counting = 61615.09542274 -59993.33393855 entropy T*S EENTRO = -0.00011847 eigenvalues EBANDS = -2532.61002560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74357241 eV energy without entropy = -417.74345394 energy(sigma->0) = -417.74353292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11855 total energy-change (2. order) :-0.8697407E-01 (-0.4681749E-03) number of electron 674.0000010 magnetization -0.1602253 augmentation part 200.2335982 magnetization -0.0684114 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.084475 electrons x Angstroem Tr[quadrupol] -14242.760476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000209 eV added-field ion interaction -3.704514 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17781E-01 rms(broyden)= 0.17780E-01 rms(prec ) = 0.19766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6062 24.5924 8.9531 2.7998 2.7998 1.8984 1.8984 1.5731 1.5731 1.0982 1.0220 1.0220 0.9686 0.7899 0.7899 0.6744 0.6744 0.6224 0.5411 0.5411 0.1060 0.4174 0.3231 0.3231 0.3699 0.3535 0.3049 0.3049 0.2667 0.2570 0.2489 0.2460 0.2082 0.1935 0.1726 0.1689 0.1666 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.94766009 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406115.38017794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06141954 PAW double counting = 61618.07198802 -59996.34930899 entropy T*S EENTRO = -0.00010986 eigenvalues EBANDS = -2536.39054037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.83054648 eV energy without entropy = -417.83043662 energy(sigma->0) = -417.83050986 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11544 total energy-change (2. order) :-0.9815169E-01 (-0.2727083E-03) number of electron 674.0000010 magnetization -0.0570490 augmentation part 200.2346119 magnetization 0.0056552 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.093307 electrons x Angstroem Tr[quadrupol] -14242.701618 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000255 eV added-field ion interaction -3.813461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11851E-01 rms(broyden)= 0.11850E-01 rms(prec ) = 0.12303E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6325 24.4174 10.6065 2.9247 2.9247 2.2450 1.5981 1.5981 1.4174 1.4174 1.0626 1.0626 1.0513 0.7989 0.7989 0.6747 0.6747 0.6015 0.5766 0.5766 0.5036 0.1060 0.3866 0.3231 0.3231 0.3601 0.3224 0.3087 0.2830 0.2652 0.2569 0.2488 0.2458 0.2082 0.1935 0.1726 0.1689 0.1666 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.83866760 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406113.56714159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96538040 PAW double counting = 61620.10080046 -59998.39418490 entropy T*S EENTRO = -0.00008823 eigenvalues EBANDS = -2538.08065494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.92869817 eV energy without entropy = -417.92860994 energy(sigma->0) = -417.92866876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10899 total energy-change (2. order) :-0.3542551E-01 (-0.6861189E-04) number of electron 674.0000010 magnetization -0.0330655 augmentation part 200.2349261 magnetization -0.0046435 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.100658 electrons x Angstroem Tr[quadrupol] -14242.709752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000296 eV added-field ion interaction -3.813573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72536E-02 rms(broyden)= 0.72531E-02 rms(prec ) = 0.77945E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6292 24.3792 11.2838 2.9979 2.9979 2.3859 1.6042 1.6042 1.4499 1.4499 1.1077 1.1077 0.9510 0.8379 0.8379 0.6744 0.6744 0.5870 0.5870 0.5458 0.5458 0.4495 0.1060 0.3867 0.3231 0.3231 0.3578 0.3135 0.3057 0.2735 0.2647 0.2566 0.2486 0.2460 0.2082 0.1935 0.1726 0.1689 0.1666 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.83851334 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406113.75925513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93530386 PAW double counting = 61622.37873104 -60000.69106894 entropy T*S EENTRO = -0.00011297 eigenvalues EBANDS = -2537.87475792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96412368 eV energy without entropy = -417.96401072 energy(sigma->0) = -417.96408603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9842 total energy-change (2. order) :-0.5428989E-02 (-0.1592165E-04) number of electron 674.0000010 magnetization -0.0188936 augmentation part 200.2360685 magnetization 0.0000916 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.104985 electrons x Angstroem Tr[quadrupol] -14242.725986 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000322 eV added-field ion interaction -3.664264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47768E-02 rms(broyden)= 0.47763E-02 rms(prec ) = 0.57078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6219 24.3480 11.6758 3.0140 3.0140 2.4357 1.5999 1.5999 1.5685 1.5685 1.0645 1.0645 1.0456 0.8521 0.8521 0.6748 0.6748 0.6731 0.6731 0.6074 0.5339 0.5339 0.1060 0.3907 0.3231 0.3231 0.3612 0.3383 0.3045 0.3045 0.2082 0.2694 0.2581 0.2459 0.2486 0.2546 0.1935 0.1726 0.1689 0.1666 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.98779699 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406113.92565536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92857009 PAW double counting = 61624.11487321 -60002.45401527 entropy T*S EENTRO = -0.00019016 eigenvalues EBANDS = -2537.82945521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96955267 eV energy without entropy = -417.96936252 energy(sigma->0) = -417.96948929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8870 total energy-change (2. order) :-0.1388404E-02 (-0.8632680E-05) number of electron 674.0000010 magnetization -0.0004296 augmentation part 200.2362823 magnetization 0.0123849 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.108304 electrons x Angstroem Tr[quadrupol] -14242.754102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction -3.456964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33997E-02 rms(broyden)= 0.33994E-02 rms(prec ) = 0.39182E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6074 24.3077 11.8445 3.0090 3.0090 2.4603 1.5934 1.5934 1.6805 1.6805 1.2081 1.0717 1.0717 0.8551 0.8551 0.6747 0.6747 0.6954 0.6954 0.6733 0.5442 0.5442 0.1060 0.4042 0.3879 0.3231 0.3231 0.3578 0.3194 0.3094 0.2896 0.2082 0.1935 0.2668 0.2572 0.2511 0.2462 0.2462 0.1726 0.1689 0.1666 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.19507627 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406114.47412175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92975604 PAW double counting = 61623.74778799 -60002.08967564 entropy T*S EENTRO = -0.00017353 eigenvalues EBANDS = -2537.48811349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97094108 eV energy without entropy = -417.97076755 energy(sigma->0) = -417.97088323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8149 total energy-change (2. order) :-0.5757157E-03 (-0.4042063E-05) number of electron 674.0000010 magnetization 0.0097929 augmentation part 200.2359692 magnetization 0.0159768 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.111255 electrons x Angstroem Tr[quadrupol] -14242.803591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000362 eV added-field ion interaction -2.887257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22492E-02 rms(broyden)= 0.22489E-02 rms(prec ) = 0.24366E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5966 24.2818 11.9237 3.0738 3.0738 2.4727 1.7720 1.7720 1.5877 1.5877 1.2957 1.0946 1.0946 0.8761 0.8761 0.6748 0.6748 0.7361 0.7361 0.7308 0.5561 0.5561 0.4863 0.1060 0.4045 0.3231 0.3231 0.3681 0.3563 0.3140 0.3072 0.2833 0.2082 0.1935 0.2665 0.2571 0.2490 0.2461 0.2446 0.1726 0.1689 0.1666 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.76476451 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406115.18870161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93287275 PAW double counting = 61622.93230198 -60001.27123144 entropy T*S EENTRO = -0.00018928 eigenvalues EBANDS = -2537.34985673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97151679 eV energy without entropy = -417.97132751 energy(sigma->0) = -417.97145370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7135 total energy-change (2. order) :-0.5171931E-03 (-0.1565377E-05) number of electron 674.0000010 magnetization 0.0141096 augmentation part 200.2359231 magnetization 0.0165390 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.113263 electrons x Angstroem Tr[quadrupol] -14242.829794 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000375 eV added-field ion interaction -2.601437 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18702E-02 rms(broyden)= 0.18700E-02 rms(prec ) = 0.22404E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5818 24.2743 11.9736 3.0593 3.0593 2.2089 1.9733 1.9733 1.5878 1.5878 1.3796 1.1583 1.1583 0.9040 0.9040 0.7907 0.7907 0.6748 0.6748 0.6704 0.5735 0.5735 0.4972 0.4972 0.1060 0.3911 0.3231 0.3231 0.3624 0.3391 0.3075 0.3075 0.2082 0.1935 0.2787 0.2651 0.2569 0.2494 0.2451 0.2441 0.1726 0.1689 0.1666 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.05057085 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406115.66918474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93320456 PAW double counting = 61622.96244996 -60001.30871431 entropy T*S EENTRO = -0.00021545 eigenvalues EBANDS = -2537.14866790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97203399 eV energy without entropy = -417.97181854 energy(sigma->0) = -417.97196217 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6818 total energy-change (2. order) :-0.4465879E-03 (-0.1071499E-05) number of electron 674.0000010 magnetization 0.0093368 augmentation part 200.2357055 magnetization 0.0097230 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.117353 electrons x Angstroem Tr[quadrupol] -14242.619613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000403 eV added-field ion interaction -6.897048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31236E-02 rms(broyden)= 0.31234E-02 rms(prec ) = 0.44874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5779 24.2922 12.0239 2.9971 2.9971 2.5639 2.5639 1.5889 1.5889 1.5701 1.5701 1.1533 1.0940 1.0940 0.8671 0.8671 0.8747 0.6747 0.6747 0.6572 0.6572 0.5444 0.5444 0.5288 0.1060 0.3914 0.3914 0.3231 0.3231 0.3509 0.3301 0.3071 0.3071 0.2082 0.1935 0.2748 0.2651 0.2569 0.2491 0.2458 0.2427 0.1726 0.1689 0.1666 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.75493236 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406116.14276866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93427989 PAW double counting = 61622.51681072 -60000.86391569 entropy T*S EENTRO = -0.00021535 eigenvalues EBANDS = -2532.38012689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97248057 eV energy without entropy = -417.97226523 energy(sigma->0) = -417.97240879 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6775 total energy-change (2. order) :-0.5377482E-03 (-0.7961343E-06) number of electron 674.0000010 magnetization 0.0091852 augmentation part 200.2356735 magnetization 0.0096919 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.121174 electrons x Angstroem Tr[quadrupol] -14242.514003 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000430 eV added-field ion interaction -9.290860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23988E-02 rms(broyden)= 0.23987E-02 rms(prec ) = 0.35155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6115 24.1546 12.0260 3.6530 2.4462 2.1076 2.1076 1.6054 1.6054 1.4636 1.2232 1.2232 0.8555 0.8555 0.6895 0.6895 0.5977 0.5977 0.5052 0.5052 0.4633 0.1042 0.4159 0.3692 0.3620 0.1654 0.1690 0.1727 0.1665 0.1932 0.2082 0.3214 0.3110 0.3049 0.2878 0.2732 0.2641 0.2555 0.2439 0.2472 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.36109406 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406116.50526228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93541292 PAW double counting = 61621.76441576 -60000.10763406 entropy T*S EENTRO = -0.00020580 eigenvalues EBANDS = -2529.62936196 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97301832 eV energy without entropy = -417.97281252 energy(sigma->0) = -417.97294972 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6511 total energy-change (2. order) :-0.2368647E-03 (-0.5005278E-06) number of electron 674.0000010 magnetization 0.0105988 augmentation part 200.2358779 magnetization 0.0106650 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.122606 electrons x Angstroem Tr[quadrupol] -14242.461780 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000440 eV added-field ion interaction -10.498085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21473E-02 rms(broyden)= 0.21471E-02 rms(prec ) = 0.30287E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6002 24.1558 12.0408 3.8648 2.5324 2.0796 2.0796 1.8649 1.6048 1.6048 1.2025 1.2025 0.8989 0.8989 0.6882 0.6882 0.6067 0.6067 0.5661 0.4973 0.4973 0.0948 0.4267 0.3954 0.3568 0.3459 0.1654 0.1667 0.1689 0.1727 0.1935 0.2083 0.3200 0.3072 0.2892 0.2892 0.2695 0.2632 0.2557 0.2497 0.2433 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.15385845 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406116.64130055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93479348 PAW double counting = 61622.05435254 -60000.40307366 entropy T*S EENTRO = -0.00020673 eigenvalues EBANDS = -2528.28020176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97325519 eV energy without entropy = -417.97304845 energy(sigma->0) = -417.97318628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6578 total energy-change (2. order) :-0.3019992E-03 (-0.6740718E-06) number of electron 674.0000010 magnetization 0.0065878 augmentation part 200.2358274 magnetization 0.0059715 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.122452 electrons x Angstroem Tr[quadrupol] -14242.471321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000439 eV added-field ion interaction -10.484860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16524E-02 rms(broyden)= 0.16520E-02 rms(prec ) = 0.23169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5811 24.1519 12.0251 3.9199 2.6280 2.0445 2.0445 1.9828 1.6092 1.6092 1.1981 1.1981 0.8880 0.8880 0.6516 0.6516 0.6990 0.6990 0.0479 0.5655 0.5655 0.5470 0.5470 0.4059 0.3790 0.3537 0.1654 0.1669 0.1689 0.1727 0.1935 0.2083 0.3280 0.3201 0.3037 0.2937 0.2773 0.2659 0.2572 0.2501 0.2441 0.2464 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.16708482 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406116.98838029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93577627 PAW double counting = 61621.84688258 -60000.19519792 entropy T*S EENTRO = -0.00020377 eigenvalues EBANDS = -2527.94804192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97355719 eV energy without entropy = -417.97335342 energy(sigma->0) = -417.97348926 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5116 total energy-change (2. order) :-0.1837692E-03 (-0.1533474E-06) number of electron 674.0000010 magnetization 0.0006616 augmentation part 200.2357294 magnetization 0.0010887 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.122952 electrons x Angstroem Tr[quadrupol] -14242.471704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000442 eV added-field ion interaction -10.527714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84441E-03 rms(broyden)= 0.84404E-03 rms(prec ) = 0.11445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5733 24.1933 11.9940 4.0742 2.7909 2.2132 1.9835 1.9835 1.6077 1.6077 1.1940 1.1940 0.9356 0.9356 0.7609 0.7609 0.7348 0.7348 0.5800 0.5800 0.0547 0.5226 0.5226 0.4694 0.3968 0.3747 0.3546 0.3274 0.3191 0.1654 0.1668 0.1689 0.1727 0.1934 0.2084 0.3040 0.2858 0.2761 0.2659 0.2572 0.2509 0.2434 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.12422730 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406117.13387482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93617901 PAW double counting = 61621.61711757 -59999.96454837 entropy T*S EENTRO = -0.00020110 eigenvalues EBANDS = -2527.76116359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97374095 eV energy without entropy = -417.97353985 energy(sigma->0) = -417.97367392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4582 total energy-change (2. order) :-0.2609494E-03 (-0.1054395E-06) number of electron 674.0000010 magnetization -0.0006617 augmentation part 200.2356701 magnetization 0.0011335 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.123238 electrons x Angstroem Tr[quadrupol] -14242.470397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000444 eV added-field ion interaction -10.552137 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50807E-03 rms(broyden)= 0.50745E-03 rms(prec ) = 0.55669E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5767 24.2037 11.9661 4.5110 3.0777 2.3139 2.0021 2.0021 1.6110 1.6110 1.2626 1.2626 0.9757 0.9757 0.8463 0.8463 0.6951 0.6951 0.6076 0.6076 0.5432 0.5432 0.5528 0.0534 0.4141 0.3847 0.3665 0.3518 0.1654 0.1668 0.1689 0.1727 0.1934 0.2084 0.3260 0.3195 0.3040 0.2824 0.2751 0.2660 0.2570 0.2510 0.2436 0.2462 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.09980215 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406117.23694610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93625264 PAW double counting = 61621.50830618 -59999.85558352 entropy T*S EENTRO = -0.00020257 eigenvalues EBANDS = -2527.63415372 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97400190 eV energy without entropy = -417.97379934 energy(sigma->0) = -417.97393438 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5236 total energy-change (2. order) :-0.3962755E-03 (-0.2336547E-06) number of electron 674.0000010 magnetization 0.0009246 augmentation part 200.2355851 magnetization 0.0026436 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.123033 electrons x Angstroem Tr[quadrupol] -14242.507247 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000443 eV added-field ion interaction -9.800468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87059E-03 rms(broyden)= 0.87022E-03 rms(prec ) = 0.12369E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5274 20.4921 11.7771 4.2793 2.6716 2.3028 1.9345 1.6519 1.6519 1.2909 1.2909 0.9106 0.9106 0.8212 0.7458 0.6710 0.5897 0.5897 0.5648 0.0443 0.4822 0.3905 0.3905 0.3729 0.3729 0.1933 0.1654 0.1671 0.1689 0.1726 0.3231 0.3231 0.3057 0.3057 0.2342 0.2746 0.2647 0.2591 0.2500 0.2436 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.85147259 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406117.44171685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93661301 PAW double counting = 61621.51221498 -59999.86010914 entropy T*S EENTRO = -0.00020118 eigenvalues EBANDS = -2528.18119463 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97439818 eV energy without entropy = -417.97419700 energy(sigma->0) = -417.97433112 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3460 total energy-change (2. order) :-0.2058602E-03 (-0.6870071E-07) number of electron 674.0000010 magnetization 0.0001206 augmentation part 200.2355734 magnetization 0.0012205 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.122895 electrons x Angstroem Tr[quadrupol] -14242.540924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000442 eV added-field ion interaction -9.056116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52958E-03 rms(broyden)= 0.52900E-03 rms(prec ) = 0.72572E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5220 20.5689 11.7873 4.3669 3.0162 2.3011 2.0265 1.6524 1.6524 1.3141 1.3141 0.9125 0.9125 0.9355 0.7716 0.6975 0.0398 0.6296 0.5652 0.5652 0.5183 0.4319 0.4075 0.3938 0.3750 0.3691 0.1933 0.1726 0.1654 0.1688 0.1670 0.3229 0.3110 0.3110 0.2982 0.2352 0.2742 0.2644 0.2438 0.2481 0.2470 0.2529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.59582567 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406117.47717616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93647710 PAW double counting = 61621.63210678 -59999.98086138 entropy T*S EENTRO = -0.00020570 eigenvalues EBANDS = -2528.88929338 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97460404 eV energy without entropy = -417.97439834 energy(sigma->0) = -417.97453547 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3797 total energy-change (2. order) :-0.2256474E-03 (-0.7584145E-07) number of electron 674.0000010 magnetization -0.0006600 augmentation part 200.2355422 magnetization 0.0003996 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.122751 electrons x Angstroem Tr[quadrupol] -14242.575832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000441 eV added-field ion interaction -8.313005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61903E-03 rms(broyden)= 0.61854E-03 rms(prec ) = 0.86032E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5209 20.5348 11.7778 4.6601 3.3798 2.3020 2.1455 1.6415 1.6415 1.3188 1.3188 1.0855 0.9023 0.9023 0.8187 0.8187 0.0399 0.6339 0.5987 0.5987 0.5386 0.4875 0.3972 0.3972 0.1654 0.1670 0.1688 0.1726 0.1931 0.3774 0.3691 0.3260 0.3252 0.3152 0.3080 0.2332 0.2859 0.2435 0.2461 0.2494 0.2540 0.2645 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.33893766 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406117.53995973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93648296 PAW double counting = 61621.63519509 -59999.98411578 entropy T*S EENTRO = -0.00020208 eigenvalues EBANDS = -2529.56969083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97482969 eV energy without entropy = -417.97462760 energy(sigma->0) = -417.97476233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3618 total energy-change (2. order) :-0.1894580E-03 (-0.5585187E-07) number of electron 674.0000010 magnetization -0.0010689 augmentation part 200.2355268 magnetization -0.0000490 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.122783 electrons x Angstroem Tr[quadrupol] -14242.591764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000441 eV added-field ion interaction -7.948852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36916E-03 rms(broyden)= 0.36834E-03 rms(prec ) = 0.47595E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5295 20.4594 11.7664 5.2735 3.6225 2.3161 2.3161 1.6262 1.6262 1.4622 1.4622 1.1832 0.9103 0.9103 0.8938 0.8153 0.0390 0.6256 0.6256 0.6112 0.6112 0.4998 0.4124 0.4124 0.1654 0.1670 0.1688 0.1726 0.1932 0.3878 0.3746 0.3622 0.3240 0.3240 0.3073 0.3073 0.2329 0.2771 0.2700 0.2655 0.2435 0.2500 0.2473 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.70309021 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406117.58691605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93644162 PAW double counting = 61621.64226073 -59999.99137541 entropy T*S EENTRO = -0.00020439 eigenvalues EBANDS = -2529.88683890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97501915 eV energy without entropy = -417.97481475 energy(sigma->0) = -417.97495101 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4039 total energy-change (2. order) :-0.1774635E-03 (-0.8613696E-07) number of electron 674.0000010 magnetization -0.0008994 augmentation part 200.2355159 magnetization -0.0000238 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.122701 electrons x Angstroem Tr[quadrupol] -14242.625659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000440 eV added-field ion interaction -7.211369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20568E-03 rms(broyden)= 0.20420E-03 rms(prec ) = 0.21244E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 20.4587 11.7724 5.7376 3.8023 2.4080 2.3463 1.6380 1.6380 1.6087 1.3879 1.3006 0.9411 0.9411 0.8819 0.8100 0.8100 0.6374 0.5871 0.5871 0.0390 0.4912 0.4912 0.4067 0.4067 0.3851 0.3724 0.1654 0.1670 0.1688 0.1726 0.1932 0.3500 0.3227 0.3227 0.3061 0.2993 0.2332 0.2751 0.2678 0.2654 0.2435 0.2512 0.2492 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.44057347 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406117.62793371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93637081 PAW double counting = 61621.64215724 -59999.99134318 entropy T*S EENTRO = -0.00020647 eigenvalues EBANDS = -2530.58333779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97519661 eV energy without entropy = -417.97499014 energy(sigma->0) = -417.97512778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3312 total energy-change (2. order) :-0.9390451E-04 (-0.4038689E-07) number of electron 674.0000010 magnetization -0.0014484 augmentation part 200.2355032 magnetization -0.0007735 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.122562 electrons x Angstroem Tr[quadrupol] -14242.660901 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000439 eV added-field ion interaction -6.471813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17944E-03 rms(broyden)= 0.17776E-03 rms(prec ) = 0.19358E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2437 12.0372 5.6279 5.6279 3.4996 2.5340 2.2767 1.8864 1.3803 1.3803 1.0307 1.0307 0.8958 0.8958 0.8093 0.8093 0.6869 0.0353 0.5579 0.5579 0.5378 0.4283 0.1724 0.1653 0.1670 0.1687 0.3957 0.3861 0.3704 0.3293 0.3293 0.3309 0.3163 0.3032 0.2747 0.2432 0.2432 0.2471 0.2527 0.2618 0.2659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.18013048 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406117.64735255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93634882 PAW double counting = 61621.62775441 -59999.97681306 entropy T*S EENTRO = -0.00020506 eigenvalues EBANDS = -2531.30367658 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97529051 eV energy without entropy = -417.97508545 energy(sigma->0) = -417.97522216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3440 total energy-change (2. order) :-0.6552425E-04 (-0.5420667E-07) number of electron 674.0000010 magnetization -0.0009829 augmentation part 200.2355102 magnetization -0.0003125 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.122494 electrons x Angstroem Tr[quadrupol] -14242.677801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000439 eV added-field ion interaction -6.102734 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12367E-03 rms(broyden)= 0.12122E-03 rms(prec ) = 0.12544E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2644 12.0688 5.9772 5.9772 3.6972 2.6360 2.3131 1.8819 1.6518 1.3703 1.0768 1.0768 0.9447 0.9447 0.8108 0.8108 0.7157 0.6041 0.5640 0.5640 0.0453 0.4941 0.4205 0.3932 0.3932 0.3686 0.1723 0.1653 0.1670 0.1686 0.3281 0.3281 0.3191 0.3049 0.3000 0.2748 0.2426 0.2438 0.2473 0.2507 0.2622 0.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.54921058 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406117.64805286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93626472 PAW double counting = 61621.60667980 -59999.95560661 entropy T*S EENTRO = -0.00020566 eigenvalues EBANDS = -2531.67216904 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97535604 eV energy without entropy = -417.97515038 energy(sigma->0) = -417.97528749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.3793534E-04 (-0.3532733E-07) number of electron 674.0000010 magnetization -0.0004705 augmentation part 200.2355023 magnetization -0.0000359 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.122438 electrons x Angstroem Tr[quadrupol] -14242.713612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000439 eV added-field ion interaction -5.369345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81496E-04 rms(broyden)= 0.77729E-04 rms(prec ) = 0.84191E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 12.1148 7.6782 5.1370 3.7094 2.7096 2.3230 1.8606 1.8488 1.3148 1.1082 1.1082 0.9945 0.9945 0.8170 0.8170 0.7128 0.7128 0.5648 0.5648 0.5657 0.0493 0.4206 0.3917 0.3917 0.3796 0.1723 0.1670 0.1653 0.1687 0.3426 0.3201 0.3201 0.3095 0.3095 0.2989 0.2744 0.2666 0.2618 0.2429 0.2429 0.2472 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.28259926 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406117.64623360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93624302 PAW double counting = 61621.60538781 -59999.95424465 entropy T*S EENTRO = -0.00020612 eigenvalues EBANDS = -2532.40746272 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97539397 eV energy without entropy = -417.97518785 energy(sigma->0) = -417.97532527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2854 total energy-change (2. order) :-0.1568277E-04 (-0.2405555E-07) number of electron 674.0000010 magnetization -0.0004932 augmentation part 200.2354953 magnetization -0.0002539 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.122424 electrons x Angstroem Tr[quadrupol] -14242.768617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000438 eV added-field ion interaction -4.272911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59331E-04 rms(broyden)= 0.54043E-04 rms(prec ) = 0.61445E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2842 12.1503 8.3404 5.1278 3.6483 2.8003 2.3119 2.0160 1.8909 1.1132 1.1132 1.2839 0.9786 0.9786 0.9583 0.8851 0.7393 0.7340 0.0495 0.5615 0.5615 0.5719 0.5605 0.4202 0.3961 0.3875 0.1724 0.1653 0.1670 0.1687 0.3595 0.3255 0.3255 0.3195 0.3036 0.3036 0.2400 0.2400 0.2465 0.2425 0.2544 0.2619 0.2709 0.2735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.37903352 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406117.64623671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93624528 PAW double counting = 61621.61009097 -59999.95892512 entropy T*S EENTRO = -0.00020551 eigenvalues EBANDS = -2533.50393514 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97540966 eV energy without entropy = -417.97520415 energy(sigma->0) = -417.97534115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2729 total energy-change (2. order) :-0.8918716E-05 (-0.1904135E-07) number of electron 674.0000010 magnetization -0.0004932 augmentation part 200.2354953 magnetization -0.0002539 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.122434 electrons x Angstroem Tr[quadrupol] -14242.805226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000439 eV added-field ion interaction -3.542691 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.10925363 Ewald energy TEWEN = 356205.25788972 -Hartree energ DENC = -406117.63676394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93620497 PAW double counting = 61621.61214673 -59999.96097183 entropy T*S EENTRO = -0.00020536 eigenvalues EBANDS = -2534.24360581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97541857 eV energy without entropy = -417.97521322 energy(sigma->0) = -417.97535012 -------------------------------------------------------------------------------------------------------- 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 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.78810 E6 (eV) : -19.9900 E8 (eV) : -17.7981 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65238 1353.65238 1353.65238 Ewald 391634.40501391462.27206************ -256.02837 -157.86563 113.74364 Hartree401954.25734401788.83840************ -212.30105 -140.47997 81.54960 E(xc) -2991.27555 -2991.21086 -3009.50264 -0.14113 -0.11192 0.10172 Local ************************812362.32465 465.38337 304.69820 -189.41293 n-local 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-.179E+02 0.152E-04 -.254E-04 0.655E-04 ----------------------------------------------------------------------------------------------- -.335E+02 -.115E+02 0.217E+02 -.284E-13 0.000E+00 -.134E-10 0.335E+02 0.115E+02 -.217E+02 0.409E-03 -.187E-03 -.594E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96636 6.35079 0.03865 0.002251 0.001214 0.004806 9.58277 8.75320 0.03762 0.001959 0.000731 0.011295 8.19693 6.35332 0.05995 0.002816 -0.004049 0.003773 6.81112 8.75157 0.06083 -0.000899 0.003266 0.002445 12.35066 3.95023 0.03151 0.000367 -0.002102 -0.002492 10.96810 1.55037 0.04045 -0.000803 0.003943 0.007117 9.58343 3.95136 0.04507 0.001209 -0.001506 0.002385 2.65206 1.55065 0.02702 -0.000796 0.003715 0.005344 15.12682 8.75216 0.06209 0.000658 0.001778 0.000321 13.73920 6.35341 0.04445 -0.002125 -0.001941 0.004828 12.35231 8.75250 0.04516 0.001227 0.000064 0.005974 5.42646 6.35364 0.06104 -0.000537 -0.002460 -0.003319 8.19778 1.55060 0.04371 -0.000519 0.001960 0.009057 6.81352 3.95199 0.05419 -0.000559 0.001377 0.000268 5.42495 1.54976 0.04231 0.001389 0.003791 -0.003136 4.03896 3.95093 0.03755 -0.001537 0.000598 -0.002154 12.35106 7.14543 2.33649 -0.002793 -0.003436 0.009828 10.96299 4.74176 2.33890 -0.005125 -0.001882 0.001777 9.58013 7.15035 2.34243 -0.005545 -0.004614 0.012436 13.73587 4.74398 2.32434 0.009808 0.000533 0.019531 10.96593 9.54614 2.34097 -0.003591 -0.005498 0.007069 4.03545 2.34347 2.32678 -0.002015 -0.004513 0.008246 8.19720 9.54621 2.33659 -0.006670 -0.006127 0.010060 12.34717 2.33743 2.32831 -0.002247 -0.003094 0.005726 8.19049 4.74831 2.35537 -0.010277 -0.001153 0.013641 6.80401 7.14155 2.37235 -0.006057 -0.007546 0.017172 5.42130 4.74364 2.34776 -0.002632 0.009038 0.023603 15.12609 7.14161 2.36040 0.003411 -0.010516 0.012318 9.58097 2.33984 2.34198 -0.002374 -0.001171 0.009133 13.73583 9.54307 2.34636 -0.002034 -0.001949 0.007272 6.80903 2.34306 2.34114 -0.003548 -0.005541 0.004881 16.51010 9.53191 2.36043 -0.002930 -0.003726 0.005488 5.42291 3.12670 4.59171 -0.005822 0.003060 -0.010956 4.03013 5.52902 4.60131 0.001972 -0.002228 -0.010180 2.63012 3.12858 4.57241 0.019984 0.003885 -0.009245 12.34017 5.52951 4.58497 0.005253 -0.005794 -0.017333 6.81270 0.73869 4.60240 -0.005835 -0.011478 -0.021436 10.96242 7.93481 4.59921 -0.005257 -0.012167 -0.018230 4.03056 0.73620 4.59403 -0.009049 -0.011931 -0.023089 13.73320 7.94042 4.60357 -0.006065 -0.011559 -0.016937 9.57395 5.53224 4.60700 -0.008594 -0.013945 -0.018105 8.20072 3.13604 4.60492 -0.013964 -0.004016 -0.016895 6.79530 5.53330 4.63666 -0.004721 0.000521 -0.005961 10.95629 3.13068 4.60738 -0.007804 -0.002953 -0.022651 8.19232 7.93814 4.61157 -0.006357 -0.009160 -0.019112 1.25463 0.72835 4.60068 -0.003404 -0.010695 -0.018695 5.41906 7.91259 4.65895 -0.001789 -0.005638 -0.018054 9.58227 0.73199 4.60628 -0.007256 -0.004622 -0.020010 6.81066 3.89206 6.89824 -0.007550 0.003690 0.027868 5.41489 1.51147 6.89601 -0.004239 0.001282 -0.006107 4.00834 3.88724 6.84587 0.007765 -0.001608 0.039589 8.19164 1.52030 6.91567 -0.015977 -0.004224 0.000965 5.40916 6.30188 6.95717 -0.025353 -0.009901 0.096638 15.10652 8.73684 6.90985 -0.007865 -0.001755 0.001635 13.70135 6.32417 6.86356 -0.002820 -0.008545 0.029287 12.34022 8.72875 6.89988 -0.005603 -0.013739 -0.001274 2.63628 1.51573 6.89285 0.005642 -0.000425 -0.004376 12.33426 3.92142 6.89506 0.002304 -0.012585 -0.006241 10.95806 1.52517 6.91248 -0.006914 -0.009511 -0.008432 9.57380 3.92235 6.93490 -0.005848 -0.017319 -0.015816 9.57166 8.72304 6.90179 -0.008455 -0.014306 -0.001904 8.20166 6.32039 6.91460 -0.003269 -0.012995 0.032871 6.80960 8.73135 6.91836 0.004088 -0.003836 -0.003118 10.95276 6.32542 6.90336 -0.000856 -0.019185 -0.010372 8.73185 3.16794 9.24050 -0.066178 0.023018 0.088724 8.30312 5.66029 9.05703 -0.023861 0.010968 0.154259 5.59797 5.17128 9.49980 0.042461 0.068856 0.051038 5.34301 6.73158 9.63037 0.053486 0.113551 0.025028 8.32448 5.73336 10.07517 0.056076 0.034099 0.097313 5.06001 5.94526 9.12961 -0.022880 0.119509 -0.008849 8.80149 3.26638 10.23925 0.127893 -0.100788 -0.075012 6.46425 4.10507 10.35500 -0.174286 -0.058078 -0.107925 7.83011 4.39810 10.84609 0.181465 0.053363 -0.343595 ----------------------------------------------------------------------------------- total drift: 0.000048 -0.000507 -0.002689 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7635183107 eV energy without entropy= -455.7633129549 energy(sigma->0) = -455.76344986 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.836 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 7.834 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 0.215 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 1.118 0.614 0.325 2.057 66 1.112 0.628 0.315 2.055 67 1.117 0.710 0.333 2.160 68 1.174 0.622 0.351 2.148 69 0.151 0.633 0.000 0.784 70 0.147 0.641 0.000 0.787 71 0.150 0.634 0.000 0.785 72 0.152 0.631 0.000 0.783 73 0.517 0.672 0.101 1.291 -------------------------------------------------- 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): 5201.552 User time (sec): 4133.766 System time (sec): 1067.786 Elapsed time (sec): 5206.167 Maximum memory used (kb): 223956. Average memory used (kb): N/A Minor page faults: 142386 Major page faults: 0 Voluntary context switches: 3340