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 04:57:16 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 2.80 18 2.81 2 0.408 0.912 0.001- 15 2.77 11 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 24 2.81 18 2.81 6 0.908 0.161 0.001- 5 2.77 13 2.77 9 2.77 8 2.77 7 2.77 4 2.77 24 2.79 29 2.80 32 2.83 7 0.659 0.411 0.002- 5 2.77 1 2.77 14 2.77 6 2.77 13 2.77 3 2.77 18 2.79 29 2.81 25 2.81 8 0.158 0.161 0.001- 6 2.77 2 2.77 4 2.77 16 2.77 5 2.77 15 2.77 22 2.80 24 2.80 23 2.81 9 0.909 0.911 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 12 2.77 16 2.77 5 2.78 20 2.79 17 2.79 28 2.81 11 0.658 0.911 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 3 2.77 9 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 25 2.80 27 2.80 15 0.409 0.161 0.002- 11 2.77 2 2.77 16 2.77 8 2.77 13 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.158 0.411 0.001- 8 2.77 15 2.77 10 2.77 14 2.77 12 2.77 5 2.78 20 2.79 22 2.80 27 2.81 17 0.742 0.744 0.080- 30 2.77 36 2.77 38 2.77 19 2.77 21 2.77 40 2.77 20 2.77 28 2.78 18 2.78 10 2.79 11 2.80 1 2.80 18 0.742 0.494 0.081- 36 2.75 29 2.77 25 2.77 20 2.77 41 2.77 24 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 2.77 26 2.78 18 2.78 41 2.78 3 2.79 1 2.80 2 2.81 20 0.992 0.494 0.080- 35 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77 18 2.77 34 2.77 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 37 2.77 31 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 2.78 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 2.77 22 2.78 20 2.78 46 2.78 44 2.79 6 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 2.77 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 26 2.77 28 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- 24 2.77 44 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 31 2.77 29 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 37 2.77 29 2.77 42 2.77 27 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 2.77 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 2.82 34 0.075 0.576 0.158- 28 2.76 47 2.76 27 2.76 43 2.77 20 2.77 36 2.78 33 2.78 35 2.78 40 2.78 51 2.78 55 2.79 53 2.83 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 44 2.77 17 2.77 20 2.77 55 2.77 38 2.77 34 2.78 40 2.78 58 2.82 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 2.80 52 2.81 56 2.81 38 0.575 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 18 2.77 45 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 2.75 41 2.76 25 2.77 29 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 2.80 53 2.81 44 0.825 0.326 0.159- 42 2.75 35 2.76 48 2.76 29 2.77 36 2.77 41 2.77 46 2.77 18 2.78 24 2.79 58 2.79 59 2.81 60 2.82 45 0.325 0.827 0.159- 26 2.75 46 2.77 39 2.77 38 2.77 19 2.77 47 2.77 41 2.77 43 2.78 23 2.78 61 2.79 63 2.80 62 2.82 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 24 2.78 47 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 2.80 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 0.238- 52 2.74 50 2.76 60 2.76 42 2.79 53 2.79 43 2.80 33 2.80 62 2.80 51 2.80 50 0.410 0.157 0.237- 56 2.75 49 2.76 51 2.76 61 2.76 52 2.78 57 2.78 37 2.80 39 2.80 33 2.82 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 2.81 48 2.81 42 2.82 53 0.160 0.656 0.239- 68 2.70 67 2.78 49 2.79 62 2.79 51 2.79 55 2.80 47 2.80 54 2.81 63 2.81 43 2.81 34 2.83 54 0.907 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 2.81 55 0.906 0.659 0.236- 64 2.75 56 2.76 58 2.76 36 2.77 40 2.78 34 2.79 54 2.79 53 2.80 51 2.81 56 0.658 0.909 0.238- 50 2.75 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 2.82 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 2.56 58 2.76 49 2.76 62 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 2.82 63 0.159 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 2.81 46 2.82 64 0.658 0.659 0.238- 55 2.75 62 2.75 61 2.77 60 2.77 58 2.77 56 2.78 41 2.79 38 2.81 36 2.82 65 0.624 0.330 0.318- 71 1.00 60 2.56 66 0.455 0.590 0.312- 69 1.03 62 2.24 67 0.236 0.539 0.327- 70 1.01 68 1.59 53 2.78 68 0.133 0.701 0.331- 70 0.98 67 1.59 53 2.70 69 0.453 0.597 0.347- 66 1.03 70 0.147 0.619 0.314- 68 0.98 67 1.01 71 0.625 0.340 0.352- 65 1.00 72 0.369 0.427 0.356- 73 0.478 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) 0.658329320 0.661333600 0.001370820 0.408403730 0.911565500 0.001325430 0.408384310 0.661609690 0.002066460 0.158504890 0.911374560 0.002097880 0.908199990 0.411330230 0.001152790 0.908462270 0.161399390 0.001422730 0.658529950 0.411454520 0.001579270 0.158364740 0.161426590 0.000985230 0.908547300 0.911450750 0.002140090 0.908282900 0.661628810 0.001568980 0.658263180 0.911489230 0.001593940 0.158504180 0.661627740 0.002102160 0.658562030 0.161420430 0.001525710 0.408662980 0.411511710 0.001907600 0.408514850 0.161313300 0.001521170 0.158491510 0.411378050 0.001375990 0.741829800 0.744179770 0.080459410 0.741764510 0.493856630 0.080558980 0.491621400 0.744687400 0.080647170 0.991788250 0.494105070 0.080069860 0.491878140 0.994162290 0.080628850 0.241876620 0.244028920 0.080172420 0.242153670 0.994194310 0.080452900 0.991848900 0.243411340 0.080191720 0.491385540 0.494553750 0.081098200 0.241675870 0.743802430 0.081679890 0.241860520 0.494093030 0.080860880 0.992335570 0.743817840 0.081272210 0.742240180 0.243687910 0.080629420 0.741870970 0.993899700 0.080775980 0.492057590 0.244007330 0.080624180 0.992696280 0.992735960 0.081256440 0.326219640 0.325704300 0.158099970 0.075424400 0.575846140 0.158379560 0.074164860 0.325869250 0.157432930 0.824962090 0.575926280 0.157862430 0.575901990 0.077001890 0.158433840 0.575487100 0.826431150 0.158327030 0.325113860 0.076732650 0.158177330 0.825066610 0.827057680 0.158471400 0.575353630 0.576229770 0.158609850 0.576321320 0.326677000 0.158519970 0.324748220 0.576282760 0.159569560 0.825050500 0.326147890 0.158631620 0.325447820 0.826812400 0.158728860 0.075166250 0.075901100 0.158373710 0.076593190 0.824190680 0.160358240 0.826048220 0.076332310 0.158537640 0.411673030 0.405277090 0.237511450 0.409646010 0.157457650 0.237461230 0.159009010 0.404715500 0.235692400 0.659609520 0.158454780 0.238072750 0.159704680 0.656219600 0.239342490 0.907409570 0.910104360 0.237867050 0.906220180 0.658787400 0.236295290 0.658365670 0.909216110 0.237544830 0.158777940 0.157875070 0.237341440 0.908168990 0.408489350 0.237443780 0.908845340 0.158966670 0.237952780 0.659183960 0.408596290 0.238801520 0.408992080 0.908570700 0.237607280 0.410537670 0.658374100 0.238037390 0.159412490 0.909491340 0.238154600 0.658353030 0.658868110 0.237687040 0.623664480 0.330303830 0.317973250 0.454836420 0.589835300 0.311648220 0.235839930 0.538514320 0.326629220 0.132861470 0.701319290 0.331072000 0.452836070 0.597302900 0.346849420 0.147115060 0.619454610 0.313822810 0.625082830 0.339783290 0.352285600 0.369130170 0.427142430 0.355876410 0.477926970 0.457518330 0.373182410 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) 0.65832932 0.66133360 0.00137082 0.40840373 0.91156550 0.00132543 0.40838431 0.66160969 0.00206646 0.15850489 0.91137456 0.00209788 0.90819999 0.41133023 0.00115279 0.90846227 0.16139939 0.00142273 0.65852995 0.41145452 0.00157927 0.15836474 0.16142659 0.00098523 0.90854730 0.91145075 0.00214009 0.90828290 0.66162881 0.00156898 0.65826318 0.91148923 0.00159394 0.15850418 0.66162774 0.00210216 0.65856203 0.16142043 0.00152571 0.40866298 0.41151171 0.00190760 0.40851485 0.16131330 0.00152117 0.15849151 0.41137805 0.00137599 0.74182980 0.74417977 0.08045941 0.74176451 0.49385663 0.08055898 0.49162140 0.74468740 0.08064717 0.99178825 0.49410507 0.08006986 0.49187814 0.99416229 0.08062885 0.24187662 0.24402892 0.08017242 0.24215367 0.99419431 0.08045290 0.99184890 0.24341134 0.08019172 0.49138554 0.49455375 0.08109820 0.24167587 0.74380243 0.08167989 0.24186052 0.49409303 0.08086088 0.99233557 0.74381784 0.08127221 0.74224018 0.24368791 0.08062942 0.74187097 0.99389970 0.08077598 0.49205759 0.24400733 0.08062418 0.99269628 0.99273596 0.08125644 0.32621964 0.32570430 0.15809997 0.07542440 0.57584614 0.15837956 0.07416486 0.32586925 0.15743293 0.82496209 0.57592628 0.15786243 0.57590199 0.07700189 0.15843384 0.57548710 0.82643115 0.15832703 0.32511386 0.07673265 0.15817733 0.82506661 0.82705768 0.15847140 0.57535363 0.57622977 0.15860985 0.57632132 0.32667700 0.15851997 0.32474822 0.57628276 0.15956956 0.82505050 0.32614789 0.15863162 0.32544782 0.82681240 0.15872886 0.07516625 0.07590110 0.15837371 0.07659319 0.82419068 0.16035824 0.82604822 0.07633231 0.15853764 0.41167303 0.40527709 0.23751145 0.40964601 0.15745765 0.23746123 0.15900901 0.40471550 0.23569240 0.65960952 0.15845478 0.23807275 0.15970468 0.65621960 0.23934249 0.90740957 0.91010436 0.23786705 0.90622018 0.65878740 0.23629529 0.65836567 0.90921611 0.23754483 0.15877794 0.15787507 0.23734144 0.90816899 0.40848935 0.23744378 0.90884534 0.15896667 0.23795278 0.65918396 0.40859629 0.23880152 0.40899208 0.90857070 0.23760728 0.41053767 0.65837410 0.23803739 0.15941249 0.90949134 0.23815460 0.65835303 0.65886811 0.23768704 0.62366448 0.33030383 0.31797325 0.45483642 0.58983530 0.31164822 0.23583993 0.53851432 0.32662922 0.13286147 0.70131929 0.33107200 0.45283607 0.59730290 0.34684942 0.14711506 0.61945461 0.31382281 0.62508283 0.33978329 0.35228560 0.36913017 0.42714243 0.35587641 0.47792697 0.45751833 0.37318241 position of ions in cartesian coordinates (Angst): 10.96489910 6.34981834 0.03982563 9.58114717 8.75242892 0.03850694 8.19531467 6.35246922 0.06003565 6.80948566 8.75059560 0.06094848 12.34930898 3.94940199 0.03349133 10.96673808 1.54968205 0.04133374 9.58193162 3.95059537 0.04588160 2.65063379 1.54994321 0.02862331 15.12555198 8.75132714 0.06217478 13.73774551 6.35265280 0.04558266 12.35089069 8.75169661 0.04630780 5.42501912 6.35264253 0.06107282 8.19623615 1.54988406 0.04432556 6.81199895 3.95114448 0.05542038 5.42339461 1.54885545 0.04419366 4.03763235 3.94986114 0.03997583 12.34991392 7.14526881 2.33754003 10.96153659 4.74178219 2.34043278 9.57869284 7.15014284 2.34299491 13.73490160 4.74416759 2.32622266 10.96449053 9.54548497 2.34246267 4.03442328 2.34305245 2.32920228 8.19599821 9.54579241 2.33735090 12.34586620 2.33712273 2.32976299 8.18947485 4.74847561 2.35609842 6.80266637 7.14164577 2.37299792 5.42046233 4.74405199 2.34920370 15.12523959 7.14179373 2.36115383 9.58001285 2.33977823 2.34247923 13.73467997 9.54296370 2.34673715 6.80803459 2.34284515 2.34232700 16.50910356 9.53179001 2.36069568 5.42228905 3.12726155 4.59318567 4.02839615 5.52900741 4.60130843 2.62869771 3.12884532 4.57380654 12.33888859 5.52977688 4.58628456 6.81182285 0.73933642 4.60288540 10.96164561 7.93500840 4.59978231 4.02986782 0.73675130 4.59543316 13.73218141 7.94102405 4.60397660 9.57318735 5.53269085 4.60799891 8.20053307 3.13660096 4.60538768 6.79504438 5.53319964 4.63588080 10.95523511 3.13152069 4.60863138 8.19159897 7.93866898 4.61145644 1.25411442 0.72876714 4.60113847 5.41803961 7.91349644 4.65879386 9.58145689 0.73290742 4.60590104 6.81080977 3.89128255 6.90028080 5.41456207 1.51183529 6.89882179 4.00643632 3.88589042 6.84743301 8.19140964 1.52140927 6.91658792 5.40834920 6.30071608 6.95347693 15.10547444 8.73839973 6.91061184 13.69912514 6.32537090 6.86494842 12.33942607 8.72987117 6.90125057 2.63552722 1.51584316 6.89534160 12.33321701 3.92212518 6.89831482 10.95749948 1.52632420 6.91310250 9.57333811 3.92315197 6.93776045 9.57106862 8.72367424 6.90306489 8.20125242 6.32140259 6.91556063 6.80910860 8.73251380 6.91896586 10.95149465 6.32614584 6.90538212 8.74552701 3.17142410 9.23789027 8.31244684 5.66332484 9.05413288 5.59995980 5.17056460 9.48936709 5.36074907 6.73374238 9.61844057 8.33166542 5.73502527 10.07681269 5.06496453 5.94771571 9.11730997 8.81380102 3.26244147 10.23474684 6.46035079 4.10122340 10.33906854 7.83495710 4.39287869 10.84184960 -------------------------------------------------------------------------------------------------------- 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 4543 (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) : 0.4230617E+04 (-0.2539242E+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 236, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14240.759696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007324 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65970741 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406761.43385029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12054847 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00168186 eigenvalues EBANDS = 2477.56464985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.61687473 eV energy without entropy = 4230.61855659 energy(sigma->0) = 4230.61743535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4335350E+04 (-0.3931025E+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 236, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14240.759696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007324 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65970741 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406761.43385029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12054847 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00240192 eigenvalues EBANDS = -1857.78420835 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.73270354 eV energy without entropy = -104.73030161 energy(sigma->0) = -104.73190290 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3221606E+03 (-0.3016330E+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 236, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14240.759696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007324 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65970741 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406761.43385029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12054847 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00795840 eigenvalues EBANDS = -2179.95512631 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.89326116 eV energy without entropy = -426.90121957 energy(sigma->0) = -426.89591396 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10808 total energy-change (2. order) :-0.8489293E+01 (-0.8382369E+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 236, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14240.759696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007324 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65970741 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406761.43385029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12054847 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01137642 eigenvalues EBANDS = -2188.44783687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.38255371 eV energy without entropy = -435.39393013 energy(sigma->0) = -435.38634585 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.3024687E+00 (-0.3013544E+00) number of electron 674.0000010 magnetization 69.7822550 augmentation part 188.6815088 magnetization 54.6322113 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000336 electrons x Angstroem Tr[quadrupol] -14240.759696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007324 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99114E+01 rms(broyden)= 0.99111E+01 rms(prec ) = 0.99783E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65970741 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406761.43385029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.12054847 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01172180 eigenvalues EBANDS = -2188.75065100 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.68502246 eV energy without entropy = -435.69674426 energy(sigma->0) = -435.68892973 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9719 total energy-change (2. order) : 0.5691239E+02 (-0.1144727E+02) number of electron 674.0000011 magnetization 66.4045346 augmentation part 198.5248783 magnetization 48.0925539 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.044845 electrons x Angstroem Tr[quadrupol] -14231.816758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction 0.226175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67203E+01 rms(broyden)= 0.67201E+01 rms(prec ) = 0.69020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0672 1.0672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.87849913 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406034.85917955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.60990286 PAW double counting = 52055.02463911 -50346.19095630 entropy T*S EENTRO = 0.00376535 eigenvalues EBANDS = -2776.09488403 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.77263598 eV energy without entropy = -378.77640133 energy(sigma->0) = -378.77389110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9876 total energy-change (2. order) :-0.1148439E+03 (-0.1557981E+02) number of electron 674.0000010 magnetization 63.2788428 augmentation part 194.6131445 magnetization 52.7790632 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.491504 electrons x Angstroem Tr[quadrupol] -14255.998690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007067 eV added-field ion interaction -11.277670 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89128E+01 rms(broyden)= 0.89126E+01 rms(prec ) = 0.99151E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8883 1.4210 0.3557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.36764560 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406857.34105286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.75794706 PAW double counting = 57242.86648473 -55580.45916161 entropy T*S EENTRO = -0.00540642 eigenvalues EBANDS = -1996.65858184 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.61654790 eV energy without entropy = -493.61114149 energy(sigma->0) = -493.61474576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9776 total energy-change (2. order) : 0.1109081E+03 (-0.5702639E+01) number of electron 674.0000010 magnetization 61.1638935 augmentation part 201.5895007 magnetization 46.4178852 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.195269 electrons x Angstroem Tr[quadrupol] -14243.333991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001115 eV added-field ion interaction 3.897880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30639E+01 rms(broyden)= 0.30636E+01 rms(prec ) = 0.35715E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9560 1.9187 0.6289 0.3205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.54914736 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406254.97394893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.04691866 PAW double counting = 60425.47499357 -58797.76369452 entropy T*S EENTRO = 0.01043676 eigenvalues EBANDS = -2473.90788544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.70845509 eV energy without entropy = -382.71889185 energy(sigma->0) = -382.71193401 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10246 total energy-change (2. order) :-0.1288702E+03 (-0.4633767E+01) number of electron 674.0000011 magnetization 59.4659653 augmentation part 196.9109909 magnetization 46.9583642 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -3.262412 electrons x Angstroem Tr[quadrupol] -14238.568054 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.311373 eV added-field ion interaction -35.921589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87460E+01 rms(broyden)= 0.87458E+01 rms(prec ) = 0.12088E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8326 2.1480 0.7297 0.3163 0.1365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.41942132 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406208.77866897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.98146211 PAW double counting = 61297.39438371 -59673.39327488 entropy T*S EENTRO = -0.00899852 eigenvalues EBANDS = -2604.04853832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -511.57863613 eV energy without entropy = -511.56963761 energy(sigma->0) = -511.57563662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10362 total energy-change (2. order) : 0.1272663E+03 (-0.2871955E+01) number of electron 674.0000010 magnetization 58.1708257 augmentation part 201.3827185 magnetization 40.6072185 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.588244 electrons x Angstroem Tr[quadrupol] -14245.042502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010123 eV added-field ion interaction 11.742298 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33354E+01 rms(broyden)= 0.33350E+01 rms(prec ) = 0.37990E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7508 2.2113 0.7672 0.3818 0.2882 0.1055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.38455814 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406319.31015226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.24583724 PAW double counting = 62007.19973978 -60389.65059153 entropy T*S EENTRO = 0.00389864 eigenvalues EBANDS = -2412.04123877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.31237132 eV energy without entropy = -384.31626996 energy(sigma->0) = -384.31367087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9771 total energy-change (2. order) : 0.8658043E+01 (-0.6038319E+00) number of electron 674.0000011 magnetization 57.3538155 augmentation part 201.2333863 magnetization 40.5372361 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.134641 electrons x Angstroem Tr[quadrupol] -14244.471505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000530 eV added-field ion interaction -3.089379 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16779E+01 rms(broyden)= 0.16778E+01 rms(prec ) = 0.18792E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7047 2.0113 0.7392 0.7392 0.3169 0.3169 0.1046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.56247382 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406331.23265655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.21436511 PAW double counting = 62235.89598341 -60619.44627334 entropy T*S EENTRO = 0.00389671 eigenvalues EBANDS = -2373.50769493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.65432833 eV energy without entropy = -375.65822503 energy(sigma->0) = -375.65562723 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10262 total energy-change (2. order) :-0.4480959E+01 (-0.4864531E+00) number of electron 674.0000011 magnetization 55.9729036 augmentation part 200.9290049 magnetization 39.5988859 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.236630 electrons x Angstroem Tr[quadrupol] -14243.378058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001638 eV added-field ion interaction -4.723508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13572E+01 rms(broyden)= 0.13571E+01 rms(prec ) = 0.14484E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6932 2.0140 0.7789 0.7789 0.5451 0.3153 0.3153 0.1050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.92723734 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406317.47000548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.19912200 PAW double counting = 61784.95379632 -60162.12106497 entropy T*S EENTRO = -0.00616727 eigenvalues EBANDS = -2393.47378291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.13528753 eV energy without entropy = -380.12912026 energy(sigma->0) = -380.13323177 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) :-0.2741945E+01 (-0.1602148E+00) number of electron 674.0000011 magnetization 53.9667706 augmentation part 200.7467518 magnetization 38.2881388 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.129860 electrons x Angstroem Tr[quadrupol] -14244.221223 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000493 eV added-field ion interaction -1.817311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13378E+01 rms(broyden)= 0.13378E+01 rms(prec ) = 0.14188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6910 2.1126 1.0574 0.6569 0.6569 0.3428 0.3428 0.1050 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.83457870 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406344.58946113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.09939184 PAW double counting = 61826.79027499 -60203.69672100 entropy T*S EENTRO = -0.00631968 eigenvalues EBANDS = -2370.16455364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.87723247 eV energy without entropy = -382.87091279 energy(sigma->0) = -382.87512591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10027 total energy-change (2. order) :-0.4528234E+00 (-0.5127759E-01) number of electron 674.0000011 magnetization 51.8083574 augmentation part 200.5595240 magnetization 35.8341800 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.118021 electrons x Angstroem Tr[quadrupol] -14245.574505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000407 eV added-field ion interaction -0.595241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93751E+00 rms(broyden)= 0.93749E+00 rms(prec ) = 0.96502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6929 2.1662 1.1110 0.7001 0.7001 0.5736 0.3170 0.3170 0.1050 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.05673500 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406389.07600162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.17493954 PAW double counting = 62020.42602177 -60399.13045115 entropy T*S EENTRO = -0.00997737 eigenvalues EBANDS = -2324.62689947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33005585 eV energy without entropy = -383.32007848 energy(sigma->0) = -383.32673006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10384 total energy-change (2. order) :-0.2993845E+01 (-0.5451389E-01) number of electron 674.0000011 magnetization 48.0467263 augmentation part 200.4838182 magnetization 32.3791820 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.129339 electrons x Angstroem Tr[quadrupol] -14246.580923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000489 eV added-field ion interaction 0.505377 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88217E+00 rms(broyden)= 0.88215E+00 rms(prec ) = 0.91600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6989 2.1682 1.1250 1.1250 0.6400 0.6400 0.1050 0.3208 0.3208 0.3279 0.2164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15727056 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406420.09259377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.00981500 PAW double counting = 62058.87211067 -60438.33955065 entropy T*S EENTRO = -0.00537357 eigenvalues EBANDS = -2294.78115663 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.32390094 eV energy without entropy = -386.31852737 energy(sigma->0) = -386.32210975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11455 total energy-change (2. order) :-0.4874090E+01 (-0.1245062E+00) number of electron 674.0000010 magnetization 43.4729158 augmentation part 200.3677281 magnetization 28.6824724 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.149363 electrons x Angstroem Tr[quadrupol] -14247.718578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000653 eV added-field ion interaction 1.029259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78676E+00 rms(broyden)= 0.78674E+00 rms(prec ) = 0.84102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7613 2.0789 2.0789 1.1716 0.5855 0.5855 0.6403 0.1050 0.3253 0.3253 0.2662 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.68098911 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406456.94027535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.17250441 PAW double counting = 61948.27815536 -60327.35970418 entropy T*S EENTRO = -0.00514674 eigenvalues EBANDS = -2260.88009095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.19799089 eV energy without entropy = -391.19284415 energy(sigma->0) = -391.19627531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12020 total energy-change (2. order) :-0.5592733E+01 (-0.2061977E+00) number of electron 674.0000010 magnetization 37.0428443 augmentation part 200.2059392 magnetization 23.3854454 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.206232 electrons x Angstroem Tr[quadrupol] -14248.255632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001244 eV added-field ion interaction -6.578006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64184E+00 rms(broyden)= 0.64182E+00 rms(prec ) = 0.68190E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8663 2.9993 2.6589 1.1069 0.7916 0.6273 0.6273 0.1050 0.3253 0.3253 0.3638 0.2556 0.2090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.07313258 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406486.09248280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.86317559 PAW double counting = 61711.63824000 -60088.88837406 entropy T*S EENTRO = -0.01404064 eigenvalues EBANDS = -2228.22595149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.79072339 eV energy without entropy = -396.77668275 energy(sigma->0) = -396.78604318 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12639 total energy-change (2. order) :-0.6312629E+01 (-0.3568651E+00) number of electron 674.0000010 magnetization 34.8931220 augmentation part 200.0922347 magnetization 23.6729583 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.240548 electrons x Angstroem Tr[quadrupol] -14248.963170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001693 eV added-field ion interaction -11.261051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69779E+00 rms(broyden)= 0.69778E+00 rms(prec ) = 0.72026E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8760 3.8010 2.4680 1.0201 0.9220 0.6108 0.6108 0.1050 0.4034 0.3416 0.3416 0.3025 0.2545 0.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.38963910 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406507.37531892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.22344920 PAW double counting = 61444.48079618 -59819.50760638 entropy T*S EENTRO = -0.01954529 eigenvalues EBANDS = -2207.15034366 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.10335232 eV energy without entropy = -403.08380702 energy(sigma->0) = -403.09683722 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10980 total energy-change (2. order) :-0.1395051E+01 (-0.5131633E-01) number of electron 674.0000010 magnetization 31.9257280 augmentation part 200.0659877 magnetization 21.5973289 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.258332 electrons x Angstroem Tr[quadrupol] -14249.015020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001952 eV added-field ion interaction -13.635162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66713E+00 rms(broyden)= 0.66712E+00 rms(prec ) = 0.69051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8860 4.3884 2.4141 1.0018 1.0018 0.6068 0.6068 0.4751 0.4751 0.1050 0.3151 0.3151 0.2701 0.2093 0.2196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.01526920 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406507.64226064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.43605139 PAW double counting = 61415.71621854 -59790.56804377 entropy T*S EENTRO = -0.01400147 eigenvalues EBANDS = -2205.29721416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.49840347 eV energy without entropy = -404.48440200 energy(sigma->0) = -404.49373632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11538 total energy-change (2. order) :-0.2431831E+01 (-0.7860819E-01) number of electron 674.0000010 magnetization 25.1591877 augmentation part 200.0331948 magnetization 15.7466317 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.266635 electrons x Angstroem Tr[quadrupol] -14249.123659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002080 eV added-field ion interaction -13.277846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61015E+00 rms(broyden)= 0.61014E+00 rms(prec ) = 0.63945E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0479 6.6448 2.2623 1.1235 1.1235 0.8904 0.6645 0.6645 0.5819 0.3505 0.3227 0.3227 0.1050 0.2565 0.2079 0.1975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.37245743 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406502.77274004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.61600357 PAW double counting = 61402.19516720 -59777.05148050 entropy T*S EENTRO = -0.00408411 eigenvalues EBANDS = -2211.14113589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.93023490 eV energy without entropy = -406.92615079 energy(sigma->0) = -406.92887353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13359 total energy-change (2. order) :-0.3789464E+01 (-0.2419937E+00) number of electron 674.0000010 magnetization 21.3701153 augmentation part 200.0168431 magnetization 14.5042492 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.269117 electrons x Angstroem Tr[quadrupol] -14249.148839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002119 eV added-field ion interaction -13.401451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57279E+00 rms(broyden)= 0.57277E+00 rms(prec ) = 0.58996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1489 8.5336 2.1830 1.3744 1.3744 0.9051 0.6677 0.6677 0.5922 0.1050 0.3873 0.3229 0.3229 0.2811 0.2615 0.2078 0.1951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.24881322 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406482.15877688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.50095041 PAW double counting = 61399.94000868 -59775.13817326 entropy T*S EENTRO = -0.02696176 eigenvalues EBANDS = -2231.94113670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.71969885 eV energy without entropy = -410.69273710 energy(sigma->0) = -410.71071160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11607 total energy-change (2. order) :-0.1876620E+01 (-0.6066218E-01) number of electron 674.0000010 magnetization 19.7234777 augmentation part 200.0011155 magnetization 14.8251724 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.228709 electrons x Angstroem Tr[quadrupol] -14249.106671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001530 eV added-field ion interaction -9.342070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57917E+00 rms(broyden)= 0.57916E+00 rms(prec ) = 0.58592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1290 9.0695 2.1886 1.4323 1.4323 0.8689 0.6744 0.6744 0.6004 0.3904 0.3228 0.3228 0.1050 0.2573 0.2573 0.2074 0.2074 0.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.30878323 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406461.10530868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.65863724 PAW double counting = 61404.33638737 -59779.85859174 entropy T*S EENTRO = -0.02878835 eigenvalues EBANDS = -2256.76301516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.59631864 eV energy without entropy = -412.56753029 energy(sigma->0) = -412.58672253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10437 total energy-change (2. order) :-0.1053093E+01 (-0.1042826E-01) number of electron 674.0000010 magnetization 18.8757001 augmentation part 200.0106236 magnetization 14.7657155 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.223143 electrons x Angstroem Tr[quadrupol] -14248.947758 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001457 eV added-field ion interaction -8.448929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57062E+00 rms(broyden)= 0.57061E+00 rms(prec ) = 0.57499E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0680 9.0872 2.1901 1.4330 1.4330 0.8681 0.6748 0.6748 0.6007 0.3897 0.3227 0.3227 0.1050 0.2564 0.2564 0.2057 0.2057 0.1744 0.0245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.20199797 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406449.87505889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.56787274 PAW double counting = 61387.69341820 -59763.23291754 entropy T*S EENTRO = -0.02291387 eigenvalues EBANDS = -2268.83738789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.64941183 eV energy without entropy = -413.62649797 energy(sigma->0) = -413.64177388 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10441 total energy-change (2. order) :-0.4040704E+00 (-0.3504449E-02) number of electron 674.0000010 magnetization 17.2927105 augmentation part 200.0164049 magnetization 13.5603447 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.223939 electrons x Angstroem Tr[quadrupol] -14248.832845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001467 eV added-field ion interaction -8.479102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56863E+00 rms(broyden)= 0.56863E+00 rms(prec ) = 0.57373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0693 9.3672 2.2000 1.4303 1.4303 0.8882 0.6755 0.6755 0.6028 0.3940 0.3940 0.3900 0.3228 0.3228 0.1050 0.2752 0.2635 0.2078 0.1965 0.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.17181384 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406444.50792663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.16058220 PAW double counting = 61370.89384622 -59746.35991372 entropy T*S EENTRO = -0.01967710 eigenvalues EBANDS = -2274.24778451 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.05348226 eV energy without entropy = -414.03380516 energy(sigma->0) = -414.04692323 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.2798507E+00 (-0.4583745E-02) number of electron 674.0000010 magnetization 14.0756271 augmentation part 200.0133857 magnetization 11.0227672 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.221602 electrons x Angstroem Tr[quadrupol] -14248.687442 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001437 eV added-field ion interaction -8.390588 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57173E+00 rms(broyden)= 0.57173E+00 rms(prec ) = 0.57747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1362 10.3850 2.2015 1.3906 1.3906 0.9442 0.9442 0.9414 0.6688 0.6688 0.6140 0.4128 0.1050 0.3245 0.3245 0.2935 0.2935 0.2528 0.2079 0.1932 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.26035843 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406436.91654449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.86361060 PAW double counting = 61351.78742352 -59727.20313025 entropy T*S EENTRO = -0.01160109 eigenvalues EBANDS = -2281.96902715 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33333299 eV energy without entropy = -414.32173190 energy(sigma->0) = -414.32946596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12128 total energy-change (2. order) :-0.4459900E+00 (-0.1180718E-01) number of electron 674.0000010 magnetization 9.9610608 augmentation part 200.0148635 magnetization 7.9356646 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.203780 electrons x Angstroem Tr[quadrupol] -14248.426458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001215 eV added-field ion interaction -7.715805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52116E+00 rms(broyden)= 0.52115E+00 rms(prec ) = 0.52570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2382 12.2606 2.1697 1.6498 1.6498 1.2179 1.2179 0.8515 0.6717 0.6717 0.6136 0.5050 0.1050 0.3231 0.3231 0.3565 0.3389 0.2536 0.2536 0.2079 0.1938 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.93536306 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406422.73565809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.36096798 PAW double counting = 61332.29190785 -59707.76600567 entropy T*S EENTRO = 0.00774800 eigenvalues EBANDS = -2296.72922353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77932296 eV energy without entropy = -414.78707096 energy(sigma->0) = -414.78190563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12083 total energy-change (2. order) :-0.4409010E+00 (-0.1069753E-01) number of electron 674.0000010 magnetization 7.3920037 augmentation part 200.0290850 magnetization 5.9052452 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.166220 electrons x Angstroem Tr[quadrupol] -14247.901322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000808 eV added-field ion interaction -4.805848 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39922E+00 rms(broyden)= 0.39922E+00 rms(prec ) = 0.41014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3115 14.2402 2.1034 1.8220 1.8220 1.2879 1.2879 0.7091 0.7091 0.7173 0.6211 0.6211 0.4566 0.1050 0.3231 0.3231 0.3564 0.2863 0.2584 0.2354 0.2078 0.1937 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.84572717 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406398.82451514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77911566 PAW double counting = 61331.97946584 -59707.72409519 entropy T*S EENTRO = 0.01183190 eigenvalues EBANDS = -2323.14333170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22022401 eV energy without entropy = -415.23205591 energy(sigma->0) = -415.22416798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11597 total energy-change (2. order) :-0.2597433E+00 (-0.5613486E-02) number of electron 674.0000010 magnetization 6.4760699 augmentation part 200.0541785 magnetization 5.4031564 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.142495 electrons x Angstroem Tr[quadrupol] -14247.323656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000594 eV added-field ion interaction -2.844435 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35902E+00 rms(broyden)= 0.35901E+00 rms(prec ) = 0.37653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3697 16.0130 2.0079 1.8322 1.8322 1.4651 1.4651 0.8404 0.8404 0.7239 0.6429 0.6429 0.5097 0.3660 0.3234 0.3234 0.1050 0.3017 0.2640 0.2528 0.2079 0.1940 0.1833 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.80735423 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406373.08846435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.30783458 PAW double counting = 61369.07997134 -59745.33973910 entropy T*S EENTRO = 0.00818616 eigenvalues EBANDS = -2350.11068757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.47996727 eV energy without entropy = -415.48815342 energy(sigma->0) = -415.48269599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10931 total energy-change (2. order) :-0.5151049E+00 (-0.4192813E-02) number of electron 674.0000010 magnetization 5.9893674 augmentation part 200.0973055 magnetization 4.9730274 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.138310 electrons x Angstroem Tr[quadrupol] -14246.457559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000560 eV added-field ion interaction -3.173555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24893E+00 rms(broyden)= 0.24892E+00 rms(prec ) = 0.26623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4898 18.8261 2.0677 2.0677 1.8252 1.6809 1.6809 0.9420 0.9420 0.6511 0.6511 0.6875 0.5864 0.4648 0.1050 0.3693 0.3234 0.3234 0.3122 0.2568 0.2497 0.2078 0.1937 0.1671 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.47826817 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406343.13765117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.54689346 PAW double counting = 61438.39565160 -59815.39595829 entropy T*S EENTRO = 0.00733750 eigenvalues EBANDS = -2378.74519088 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.99507216 eV energy without entropy = -416.00240967 energy(sigma->0) = -415.99751800 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10688 total energy-change (2. order) :-0.5628187E+00 (-0.3903252E-02) number of electron 674.0000010 magnetization 4.8692324 augmentation part 200.1550957 magnetization 3.8679826 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.115375 electrons x Angstroem Tr[quadrupol] -14245.713109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000389 eV added-field ion interaction -1.270359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19955E+00 rms(broyden)= 0.19955E+00 rms(prec ) = 0.21099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5421 20.6640 2.1599 2.1599 1.9515 1.9515 1.5231 0.9812 0.9812 0.6632 0.6632 0.6370 0.6370 0.5560 0.1050 0.3934 0.3234 0.3234 0.3305 0.3002 0.2581 0.2476 0.2078 0.1937 0.1672 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.38163428 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406311.85764712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.73574090 PAW double counting = 61502.91831009 -59880.68822466 entropy T*S EENTRO = 0.00749399 eigenvalues EBANDS = -2410.91077580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.55789087 eV energy without entropy = -416.56538486 energy(sigma->0) = -416.56038886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10417 total energy-change (2. order) :-0.2967482E+00 (-0.2066075E-02) number of electron 674.0000010 magnetization 3.9215776 augmentation part 200.1921171 magnetization 3.1220121 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.093092 electrons x Angstroem Tr[quadrupol] -14245.070060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000254 eV added-field ion interaction -0.469510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14440E+00 rms(broyden)= 0.14440E+00 rms(prec ) = 0.15126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5443 21.5776 2.1066 2.1066 2.1059 2.1059 1.4856 0.9967 0.9967 0.6788 0.6788 0.6805 0.6805 0.5818 0.4432 0.1050 0.3235 0.3235 0.3549 0.3094 0.2648 0.2547 0.2484 0.2078 0.1937 0.1671 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.18262001 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406287.86127596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.23969210 PAW double counting = 61532.44453292 -59910.68975354 entropy T*S EENTRO = 0.00579832 eigenvalues EBANDS = -2435.03183041 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85463912 eV energy without entropy = -416.86043743 energy(sigma->0) = -416.85657189 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10413 total energy-change (2. order) :-0.1900750E+00 (-0.1266881E-02) number of electron 674.0000010 magnetization 3.0585929 augmentation part 200.2177141 magnetization 2.4596669 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.043553 electrons x Angstroem Tr[quadrupol] -14244.532598 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000055 eV added-field ion interaction -1.908973 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11555E+00 rms(broyden)= 0.11554E+00 rms(prec ) = 0.12423E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5355 22.2240 2.3860 2.3860 1.9197 1.9197 1.4581 1.0045 1.0045 0.7799 0.7799 0.6633 0.6633 0.5872 0.4936 0.1050 0.3738 0.3235 0.3235 0.3209 0.2993 0.2571 0.2496 0.2078 0.1941 0.1941 0.1672 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.74335514 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406271.81631047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92975610 PAW double counting = 61544.88971761 -59923.39459361 entropy T*S EENTRO = 0.00369022 eigenvalues EBANDS = -2449.25590659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04471416 eV energy without entropy = -417.04840438 energy(sigma->0) = -417.04594423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10543 total energy-change (2. order) :-0.1054460E+00 (-0.9162175E-03) number of electron 674.0000010 magnetization 2.1714336 augmentation part 200.2363381 magnetization 1.7547305 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.013697 electrons x Angstroem Tr[quadrupol] -14244.157555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.845554 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84104E-01 rms(broyden)= 0.84102E-01 rms(prec ) = 0.89536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5179 22.5732 2.5252 2.5252 1.8364 1.8364 1.4556 1.0670 1.0670 0.8126 0.8126 0.6587 0.6587 0.5642 0.5642 0.4361 0.1050 0.3235 0.3235 0.3535 0.3084 0.2759 0.2570 0.2473 0.2078 0.1937 0.1671 0.1717 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.80682338 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406258.41734040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72566382 PAW double counting = 61556.98978579 -59935.72262273 entropy T*S EENTRO = 0.00150722 eigenvalues EBANDS = -2463.38955467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15016015 eV energy without entropy = -417.15166737 energy(sigma->0) = -417.15066256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10742 total energy-change (2. order) :-0.1077695E+00 (-0.7736813E-03) number of electron 674.0000010 magnetization 1.5550029 augmentation part 200.2461963 magnetization 1.3270691 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.012278 electrons x Angstroem Tr[quadrupol] -14243.652594 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction -0.831202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78685E-01 rms(broyden)= 0.78682E-01 rms(prec ) = 0.85022E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5078 22.8518 2.6287 2.6287 1.6196 1.6196 1.6105 1.2544 1.2544 0.7734 0.7734 0.6610 0.6610 0.6799 0.6139 0.6139 0.1050 0.3904 0.3234 0.3234 0.3468 0.3087 0.2685 0.2563 0.2495 0.2078 0.1937 0.1731 0.1672 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.82117713 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406243.60458835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54201952 PAW double counting = 61563.40437878 -59942.26977787 entropy T*S EENTRO = -0.00046455 eigenvalues EBANDS = -2478.00625180 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.25792969 eV energy without entropy = -417.25746514 energy(sigma->0) = -417.25777484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10887 total energy-change (2. order) :-0.7467522E-01 (-0.7081427E-03) number of electron 674.0000010 magnetization 0.7136108 augmentation part 200.2391726 magnetization 0.6127484 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.018846 electrons x Angstroem Tr[quadrupol] -14243.279045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000010 eV added-field ion interaction -1.275893 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57930E-01 rms(broyden)= 0.57929E-01 rms(prec ) = 0.60897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5164 23.4571 2.8059 2.8059 1.9781 1.4587 1.4587 1.1616 1.1616 1.1465 0.8154 0.8154 0.6646 0.6646 0.5899 0.5899 0.4844 0.1050 0.3233 0.3233 0.3652 0.3333 0.3075 0.2630 0.2544 0.2488 0.2078 0.1937 0.1730 0.1672 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.37647963 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406233.73208894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47348546 PAW double counting = 61546.70853289 -59925.35096528 entropy T*S EENTRO = -0.00055615 eigenvalues EBANDS = -2487.66306998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33260492 eV energy without entropy = -417.33204877 energy(sigma->0) = -417.33241953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11274 total energy-change (2. order) :-0.8838666E-01 (-0.8994265E-03) number of electron 674.0000010 magnetization -0.1394321 augmentation part 200.2353518 magnetization -0.0699712 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.017331 electrons x Angstroem Tr[quadrupol] -14242.843630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -1.121572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54379E-01 rms(broyden)= 0.54377E-01 rms(prec ) = 0.56652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5332 24.0669 2.9573 2.9573 1.9834 1.5967 1.5967 1.6616 1.0677 1.0677 0.8435 0.8435 0.6642 0.6642 0.6304 0.5808 0.5808 0.1050 0.3958 0.3234 0.3234 0.3534 0.3079 0.2927 0.2564 0.2501 0.2501 0.2078 0.1937 0.1729 0.1672 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.53080273 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406220.26927611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36690215 PAW double counting = 61536.58003159 -59915.08127080 entropy T*S EENTRO = -0.00057058 eigenvalues EBANDS = -2501.40318800 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42099158 eV energy without entropy = -417.42042100 energy(sigma->0) = -417.42080138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11595 total energy-change (2. order) :-0.8414795E-01 (-0.1070108E-02) number of electron 674.0000010 magnetization -0.4713631 augmentation part 200.2342806 magnetization -0.2419643 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.025211 electrons x Angstroem Tr[quadrupol] -14242.386890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction -1.481143 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72115E-01 rms(broyden)= 0.72114E-01 rms(prec ) = 0.76230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5235 24.2969 3.5746 2.3648 2.3648 1.6120 1.6120 1.7279 1.1395 1.1395 0.8552 0.8552 0.6631 0.6631 0.6317 0.5968 0.5968 0.4197 0.1050 0.3234 0.3234 0.3540 0.3250 0.3113 0.2602 0.2594 0.2493 0.2078 0.1937 0.2162 0.1729 0.1672 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.17122193 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406206.11580154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24861103 PAW double counting = 61536.79499655 -59915.26627740 entropy T*S EENTRO = -0.00019192 eigenvalues EBANDS = -2515.19327561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.50513953 eV energy without entropy = -417.50494761 energy(sigma->0) = -417.50507556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11173 total energy-change (2. order) :-0.4812561E-01 (-0.5520172E-03) number of electron 674.0000010 magnetization -0.4451466 augmentation part 200.2335974 magnetization -0.1660618 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.032829 electrons x Angstroem Tr[quadrupol] -14242.140833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction -1.830694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60617E-01 rms(broyden)= 0.60616E-01 rms(prec ) = 0.62704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5299 24.3386 4.5194 2.4572 2.4572 1.6406 1.5428 1.5428 1.2870 1.2870 0.8800 0.8800 0.6655 0.6655 0.6196 0.6196 0.5995 0.5398 0.1050 0.3867 0.3234 0.3234 0.3621 0.3112 0.2941 0.2587 0.2500 0.2500 0.2078 0.1937 0.1671 0.1680 0.1731 0.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.82165753 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406198.83801634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18988913 PAW double counting = 61536.58807380 -59915.02164790 entropy T*S EENTRO = 0.00035106 eigenvalues EBANDS = -2522.14914987 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55326514 eV energy without entropy = -417.55361620 energy(sigma->0) = -417.55338216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11576 total energy-change (2. order) :-0.7325702E-01 (-0.6625373E-03) number of electron 674.0000010 magnetization -0.1707066 augmentation part 200.2312433 magnetization 0.0742767 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.045714 electrons x Angstroem Tr[quadrupol] -14241.962948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000061 eV added-field ion interaction -2.412831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46550E-01 rms(broyden)= 0.46550E-01 rms(prec ) = 0.48020E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5223 24.2202 5.0327 2.5928 2.5928 1.5326 1.5326 1.5555 1.3705 1.3705 0.9100 0.9100 0.6686 0.6686 0.6579 0.6579 0.5759 0.5759 0.4353 0.1050 0.3234 0.3234 0.3705 0.3508 0.3085 0.2837 0.2579 0.2487 0.2487 0.2078 0.1937 0.1729 0.1682 0.1672 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.23949117 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406194.17991233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13069052 PAW double counting = 61533.57305879 -59911.91533524 entropy T*S EENTRO = 0.00031747 eigenvalues EBANDS = -2526.33040999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62652216 eV energy without entropy = -417.62683964 energy(sigma->0) = -417.62662799 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11768 total energy-change (2. order) :-0.4712733E-01 (-0.6295980E-03) number of electron 674.0000010 magnetization -0.1097487 augmentation part 200.2266509 magnetization 0.0430016 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.062524 electrons x Angstroem Tr[quadrupol] -14241.854809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000114 eV added-field ion interaction -3.113569 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26172E-01 rms(broyden)= 0.26171E-01 rms(prec ) = 0.26788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5278 24.2704 5.6826 2.6253 2.6253 1.5194 1.5194 1.5197 1.5197 1.5027 0.9323 0.9323 0.6682 0.6682 0.7448 0.7448 0.5836 0.5836 0.5896 0.1050 0.3999 0.3660 0.3234 0.3234 0.3165 0.3076 0.2700 0.2575 0.2481 0.2481 0.2078 0.1937 0.1730 0.1672 0.1683 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.53869935 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406192.08240727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11241588 PAW double counting = 61530.07917460 -59908.32011471 entropy T*S EENTRO = -0.00002833 eigenvalues EBANDS = -2527.85696646 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.67364950 eV energy without entropy = -417.67362117 energy(sigma->0) = -417.67364006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11361 total energy-change (2. order) :-0.6170793E-01 (-0.3965347E-03) number of electron 674.0000010 magnetization -0.1925099 augmentation part 200.2247402 magnetization -0.0854678 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.078906 electrons x Angstroem Tr[quadrupol] -14241.745195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000182 eV added-field ion interaction -3.693945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19198E-01 rms(broyden)= 0.19197E-01 rms(prec ) = 0.20932E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5677 24.5120 7.0656 2.6560 2.6560 1.8972 1.8972 1.5054 1.5054 1.2508 0.9445 0.9445 0.8224 0.8224 0.6668 0.6668 0.6537 0.6537 0.5927 0.5110 0.1050 0.3860 0.3234 0.3234 0.3614 0.3091 0.3091 0.2685 0.2572 0.2494 0.2463 0.2078 0.1937 0.1730 0.1672 0.1683 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.95825598 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406189.43166269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05669502 PAW double counting = 61531.20794261 -59909.43593998 entropy T*S EENTRO = -0.00022051 eigenvalues EBANDS = -2529.94600528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.73535742 eV energy without entropy = -417.73513691 energy(sigma->0) = -417.73528392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11750 total energy-change (2. order) :-0.7593126E-01 (-0.4099323E-03) number of electron 674.0000010 magnetization -0.1651458 augmentation part 200.2255894 magnetization -0.0675883 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.089799 electrons x Angstroem Tr[quadrupol] -14241.633069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000236 eV added-field ion interaction -3.935945 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17717E-01 rms(broyden)= 0.17717E-01 rms(prec ) = 0.19950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6024 24.6010 8.7434 2.8266 2.8266 1.9229 1.9229 1.5430 1.5430 1.1838 1.0102 1.0102 0.8177 0.8177 0.6677 0.6677 0.7074 0.7074 0.5871 0.5871 0.1050 0.4024 0.3234 0.3234 0.3642 0.3642 0.3085 0.3085 0.2671 0.2568 0.2492 0.2466 0.2078 0.1937 0.1730 0.1672 0.1683 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.71620178 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406186.07010234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97581203 PAW double counting = 61532.88702890 -59911.13492158 entropy T*S EENTRO = -0.00020830 eigenvalues EBANDS = -2533.04067661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81128868 eV energy without entropy = -417.81108038 energy(sigma->0) = -417.81121925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11800 total energy-change (2. order) :-0.9739920E-01 (-0.3456513E-03) number of electron 674.0000010 magnetization -0.0750697 augmentation part 200.2266595 magnetization -0.0091870 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.099124 electrons x Angstroem Tr[quadrupol] -14241.572441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000287 eV added-field ion interaction -4.048932 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13390E-01 rms(broyden)= 0.13389E-01 rms(prec ) = 0.14022E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6290 24.4661 10.3723 2.9785 2.9785 2.2030 1.5655 1.5655 1.4225 1.4225 1.0622 1.0622 1.0491 0.7756 0.7756 0.6678 0.6678 0.6148 0.6148 0.6170 0.4957 0.1050 0.3234 0.3234 0.3863 0.3666 0.3212 0.3103 0.2933 0.2661 0.2568 0.2493 0.2463 0.2078 0.1937 0.1730 0.1672 0.1683 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.60316417 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406184.19190263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.88155338 PAW double counting = 61534.29280558 -59912.54987613 entropy T*S EENTRO = -0.00018243 eigenvalues EBANDS = -2534.79982728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.90868789 eV energy without entropy = -417.90850546 energy(sigma->0) = -417.90862708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11009 total energy-change (2. order) :-0.4775225E-01 (-0.8834963E-04) number of electron 674.0000010 magnetization -0.0328865 augmentation part 200.2273819 magnetization 0.0002681 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.107196 electrons x Angstroem Tr[quadrupol] -14241.590048 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000336 eV added-field ion interaction -3.738953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80969E-02 rms(broyden)= 0.80964E-02 rms(prec ) = 0.86017E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6327 24.3879 11.2667 3.0667 3.0667 2.3890 1.5676 1.5676 1.4746 1.4746 1.0753 1.0753 1.0164 0.8113 0.8113 0.6675 0.6675 0.6337 0.6337 0.5761 0.5415 0.1050 0.4060 0.3938 0.3234 0.3234 0.3642 0.3116 0.3073 0.2738 0.2666 0.2567 0.2492 0.2465 0.2078 0.1937 0.1730 0.1672 0.1683 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.91309437 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406184.03432411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83638749 PAW double counting = 61536.99305223 -59915.27843681 entropy T*S EENTRO = -0.00022193 eigenvalues EBANDS = -2535.24156883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95644013 eV energy without entropy = -417.95621821 energy(sigma->0) = -417.95636616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10450 total energy-change (2. order) :-0.1119324E-01 (-0.2441747E-04) number of electron 674.0000010 magnetization -0.0184787 augmentation part 200.2287780 magnetization -0.0004491 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.112018 electrons x Angstroem Tr[quadrupol] -14241.605974 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000367 eV added-field ion interaction -3.572936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51496E-02 rms(broyden)= 0.51492E-02 rms(prec ) = 0.60905E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6236 24.3552 11.6623 3.0842 3.0842 2.4310 1.5638 1.5638 1.5682 1.5682 1.0594 1.0594 1.0554 0.8296 0.8296 0.6681 0.6681 0.6845 0.6845 0.6000 0.5515 0.5515 0.1050 0.3908 0.3234 0.3234 0.3691 0.3435 0.3073 0.3073 0.2078 0.2693 0.2579 0.2461 0.2498 0.2539 0.1937 0.1730 0.1672 0.1683 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.07908012 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406184.19018966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82406373 PAW double counting = 61539.00135923 -59917.31682990 entropy T*S EENTRO = -0.00028637 eigenvalues EBANDS = -2535.22040797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96763338 eV energy without entropy = -417.96734701 energy(sigma->0) = -417.96753792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8888 total energy-change (2. order) :-0.2007229E-02 (-0.8904262E-05) number of electron 674.0000010 magnetization -0.0023130 augmentation part 200.2291998 magnetization 0.0100606 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.114612 electrons x Angstroem Tr[quadrupol] -14241.631439 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000384 eV added-field ion interaction -3.313706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35589E-02 rms(broyden)= 0.35586E-02 rms(prec ) = 0.40467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6109 24.3213 11.8528 3.0914 3.0914 2.4476 1.6808 1.6808 1.5574 1.5574 1.2058 1.0561 1.0561 0.8468 0.8468 0.6678 0.6678 0.7144 0.7144 0.6710 0.5811 0.5811 0.1050 0.3923 0.3849 0.3234 0.3234 0.3617 0.3136 0.3136 0.2956 0.2078 0.2666 0.2569 0.2511 0.2469 0.2469 0.1937 0.1730 0.1672 0.1683 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.33829295 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406184.57751732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82347833 PAW double counting = 61538.78468805 -59917.10442134 entropy T*S EENTRO = -0.00028641 eigenvalues EBANDS = -2535.08945229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96964060 eV energy without entropy = -417.96935419 energy(sigma->0) = -417.96954513 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8393 total energy-change (2. order) :-0.6802692E-03 (-0.5234632E-05) number of electron 674.0000010 magnetization 0.0083840 augmentation part 200.2291126 magnetization 0.0147691 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.117038 electrons x Angstroem Tr[quadrupol] -14241.662246 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000401 eV added-field ion interaction -3.034651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26197E-02 rms(broyden)= 0.26194E-02 rms(prec ) = 0.28640E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5996 24.2878 11.9205 3.1450 3.1450 2.4917 1.8029 1.8029 1.5519 1.5519 1.2743 1.1017 1.1017 0.8649 0.8649 0.6680 0.6680 0.7184 0.7184 0.7214 0.5961 0.5961 0.1050 0.4474 0.4028 0.3234 0.3234 0.3761 0.3626 0.3097 0.3097 0.2882 0.2078 0.1937 0.2671 0.2570 0.2490 0.2472 0.2448 0.1730 0.1672 0.1683 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.61733162 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406185.21990682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82546048 PAW double counting = 61538.06726849 -59916.38704529 entropy T*S EENTRO = -0.00030070 eigenvalues EBANDS = -2534.72870611 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97032087 eV energy without entropy = -417.97002018 energy(sigma->0) = -417.97022064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7256 total energy-change (2. order) :-0.3783092E-03 (-0.1786101E-05) number of electron 674.0000010 magnetization 0.0189340 augmentation part 200.2290195 magnetization 0.0216611 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.120900 electrons x Angstroem Tr[quadrupol] -14241.442212 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000428 eV added-field ion interaction -7.463422 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28687E-02 rms(broyden)= 0.28684E-02 rms(prec ) = 0.38963E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5857 24.2642 11.9900 3.0751 3.0751 2.5336 1.9548 1.9548 1.5538 1.5538 1.3047 1.1694 1.1694 0.8865 0.8865 0.7636 0.7636 0.6679 0.6679 0.6845 0.6197 0.6197 0.5257 0.1050 0.4175 0.3821 0.3802 0.3234 0.3234 0.3396 0.3067 0.3067 0.2815 0.2078 0.1937 0.2657 0.2568 0.2496 0.2461 0.2434 0.1730 0.1672 0.1683 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.18853401 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406185.65969121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82567360 PAW double counting = 61538.17918605 -59916.50680169 entropy T*S EENTRO = -0.00032954 eigenvalues EBANDS = -2529.85284784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97069918 eV energy without entropy = -417.97036964 energy(sigma->0) = -417.97058934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7006 total energy-change (2. order) :-0.3215477E-03 (-0.1417197E-05) number of electron 674.0000010 magnetization 0.0187005 augmentation part 200.2287015 magnetization 0.0178346 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.125932 electrons x Angstroem Tr[quadrupol] -14241.333071 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000464 eV added-field ion interaction -10.028455 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38914E-02 rms(broyden)= 0.38912E-02 rms(prec ) = 0.57135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5711 24.2769 12.0448 2.9880 2.9880 2.5136 2.5136 1.5551 1.5551 1.4966 1.4966 1.1025 1.1025 1.0263 0.9871 0.8627 0.8627 0.6678 0.6678 0.6598 0.6598 0.5853 0.5853 0.4827 0.1050 0.3940 0.3940 0.3234 0.3234 0.3595 0.3254 0.3065 0.3065 0.2078 0.1937 0.2742 0.2649 0.2569 0.2490 0.2468 0.2425 0.1730 0.1683 0.1672 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.62346451 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406186.15825268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82745072 PAW double counting = 61537.70570652 -59916.03230128 entropy T*S EENTRO = -0.00032837 eigenvalues EBANDS = -2526.79233760 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97102073 eV energy without entropy = -417.97069236 energy(sigma->0) = -417.97091127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6727 total energy-change (2. order) :-0.4225004E-03 (-0.8186661E-06) number of electron 674.0000010 magnetization 0.0121117 augmentation part 200.2287234 magnetization 0.0103980 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.127118 electrons x Angstroem Tr[quadrupol] -14241.302357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000473 eV added-field ion interaction -10.881438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14678E-02 rms(broyden)= 0.14673E-02 rms(prec ) = 0.16298E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6121 24.1536 12.0308 3.7103 2.4428 2.1736 2.1736 1.5501 1.5501 1.3599 1.3599 1.0123 0.8845 0.8845 0.6997 0.6997 0.6197 0.6197 0.5454 0.4888 0.4888 0.0711 0.3969 0.3897 0.3548 0.1731 0.1651 0.1673 0.1683 0.1937 0.2078 0.3193 0.3071 0.3132 0.2826 0.2707 0.2619 0.2421 0.2559 0.2463 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.77047283 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406186.46113215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82845583 PAW double counting = 61537.14322190 -59915.46675731 entropy T*S EENTRO = -0.00031593 eigenvalues EBANDS = -2525.64096584 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97144323 eV energy without entropy = -417.97112730 energy(sigma->0) = -417.97133792 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6641 total energy-change (2. order) :-0.3669168E-03 (-0.6593409E-06) number of electron 674.0000010 magnetization 0.0047669 augmentation part 200.2289661 magnetization 0.0041624 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.127923 electrons x Angstroem Tr[quadrupol] -14241.287619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000479 eV added-field ion interaction -11.332100 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93872E-03 rms(broyden)= 0.93827E-03 rms(prec ) = 0.10164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5930 24.1618 12.0137 3.7940 2.4979 2.1777 2.1777 1.5515 1.5515 1.6520 1.1812 1.1812 0.8804 0.8804 0.7061 0.7061 0.6147 0.6147 0.5095 0.5095 0.5534 0.0713 0.4253 0.3930 0.3645 0.3417 0.3219 0.1731 0.1651 0.1673 0.1683 0.1937 0.2078 0.3086 0.2978 0.2708 0.2708 0.2621 0.2418 0.2465 0.2516 0.2555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.31980472 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406186.67245399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82766574 PAW double counting = 61537.26112114 -59915.59074311 entropy T*S EENTRO = -0.00031747 eigenvalues EBANDS = -2524.97246461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97181015 eV energy without entropy = -417.97149268 energy(sigma->0) = -417.97170432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5560 total energy-change (2. order) :-0.2601631E-03 (-0.2322978E-06) number of electron 674.0000010 magnetization -0.0009474 augmentation part 200.2289090 magnetization 0.0001688 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.128129 electrons x Angstroem Tr[quadrupol] -14241.289684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000480 eV added-field ion interaction -11.350274 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98971E-03 rms(broyden)= 0.98933E-03 rms(prec ) = 0.13048E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5841 24.1966 11.9859 3.8732 2.6589 2.2122 2.0324 2.0324 1.5456 1.5456 1.1959 1.1959 0.8990 0.8990 0.7356 0.7356 0.6285 0.6285 0.6012 0.6012 0.5120 0.5120 0.0730 0.3924 0.3924 0.3482 0.3269 0.3214 0.1731 0.1651 0.1673 0.1683 0.1938 0.2078 0.3042 0.2780 0.2780 0.2639 0.2413 0.2585 0.2560 0.2501 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.30162847 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406186.84717187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82796086 PAW double counting = 61536.98168645 -59915.31047397 entropy T*S EENTRO = -0.00031823 eigenvalues EBANDS = -2524.78095947 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97207031 eV energy without entropy = -417.97175208 energy(sigma->0) = -417.97196423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4945 total energy-change (2. order) :-0.3024502E-03 (-0.1279188E-06) number of electron 674.0000010 magnetization -0.0029461 augmentation part 200.2288510 magnetization -0.0004835 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.128383 electrons x Angstroem Tr[quadrupol] -14241.289525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000482 eV added-field ion interaction -11.372821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85572E-03 rms(broyden)= 0.85531E-03 rms(prec ) = 0.11479E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5847 24.2018 11.9569 4.1076 3.0039 2.3369 2.0445 2.0445 1.5483 1.5483 1.2834 1.2834 0.9496 0.9496 0.8066 0.8066 0.6383 0.6383 0.6119 0.6119 0.5247 0.5247 0.0739 0.4362 0.3917 0.3745 0.3581 0.1731 0.1651 0.1673 0.1684 0.3214 0.3184 0.1938 0.2078 0.3048 0.2767 0.2767 0.2637 0.2412 0.2565 0.2553 0.2498 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.27907974 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406187.00011535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82820398 PAW double counting = 61536.84120448 -59915.16971787 entropy T*S EENTRO = -0.00031292 eigenvalues EBANDS = -2524.60629227 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97237276 eV energy without entropy = -417.97205984 energy(sigma->0) = -417.97226845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4847 total energy-change (2. order) :-0.3465169E-03 (-0.1614975E-06) number of electron 674.0000010 magnetization -0.0007076 augmentation part 200.2287552 magnetization 0.0019722 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.128643 electrons x Angstroem Tr[quadrupol] -14241.306752 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000484 eV added-field ion interaction -11.012028 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52305E-03 rms(broyden)= 0.52237E-03 rms(prec ) = 0.57553E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5759 24.2015 11.9598 4.4633 3.1262 2.2067 2.0514 2.0514 1.5615 1.5615 1.3324 1.3324 0.9188 0.9188 0.9785 0.8600 0.6393 0.6393 0.6362 0.6030 0.6030 0.5200 0.5200 0.0709 0.4065 0.3917 0.3577 0.3577 0.1731 0.1651 0.1672 0.1684 0.1937 0.2078 0.3213 0.3088 0.3048 0.2761 0.2761 0.2637 0.2410 0.2563 0.2524 0.2488 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.63987111 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406187.17555089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82854867 PAW double counting = 61536.81524396 -59915.14407774 entropy T*S EENTRO = -0.00031841 eigenvalues EBANDS = -2524.79201342 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97271928 eV energy without entropy = -417.97240087 energy(sigma->0) = -417.97261314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) :-0.2756568E-03 (-0.2188181E-06) number of electron 674.0000010 magnetization -0.0001630 augmentation part 200.2286757 magnetization 0.0015686 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.128688 electrons x Angstroem Tr[quadrupol] -14241.343787 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000484 eV added-field ion interaction -10.247967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42959E-03 rms(broyden)= 0.42879E-03 rms(prec ) = 0.52609E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5252 20.3793 11.7636 4.0972 2.8436 2.2536 2.0492 1.5736 1.5736 1.3689 1.3689 0.8794 0.8794 0.8619 0.7173 0.7173 0.6444 0.5461 0.5461 0.0571 0.5165 0.3924 0.3924 0.3878 0.3440 0.1933 0.1728 0.1651 0.1684 0.1674 0.3227 0.3087 0.3019 0.2897 0.2748 0.2366 0.2624 0.2411 0.2531 0.2465 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.40393181 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406187.32947643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82885498 PAW double counting = 61536.85934241 -59915.18881045 entropy T*S EENTRO = -0.00031598 eigenvalues EBANDS = -2525.40209872 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97299494 eV energy without entropy = -417.97267896 energy(sigma->0) = -417.97288961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3526 total energy-change (2. order) :-0.2103825E-03 (-0.7284565E-07) number of electron 674.0000010 magnetization -0.0010798 augmentation part 200.2286758 magnetization 0.0002618 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.128580 electrons x Angstroem Tr[quadrupol] -14241.360384 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000484 eV added-field ion interaction -9.855739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41779E-03 rms(broyden)= 0.41697E-03 rms(prec ) = 0.53598E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5242 20.4728 11.7546 4.1915 3.3242 2.1996 2.1996 1.5635 1.5635 1.3770 1.3770 1.0253 0.8792 0.8792 0.7577 0.7577 0.6435 0.5698 0.5698 0.5567 0.0568 0.4115 0.4115 0.3959 0.3736 0.1932 0.1728 0.1651 0.1682 0.1675 0.3396 0.3226 0.3078 0.2984 0.2782 0.2782 0.2604 0.2371 0.2549 0.2503 0.2465 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.79616100 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406187.35253793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82866508 PAW double counting = 61536.93455659 -59915.26459483 entropy T*S EENTRO = -0.00031703 eigenvalues EBANDS = -2525.77071563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97320532 eV energy without entropy = -417.97288829 energy(sigma->0) = -417.97309964 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3670 total energy-change (2. order) :-0.2186976E-03 (-0.6139726E-07) number of electron 674.0000010 magnetization -0.0008771 augmentation part 200.2286646 magnetization 0.0004295 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.128416 electrons x Angstroem Tr[quadrupol] -14241.396592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000482 eV added-field ion interaction -9.076867 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48253E-03 rms(broyden)= 0.48182E-03 rms(prec ) = 0.63927E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5244 20.4655 11.7537 4.4225 3.6794 2.2458 2.2458 1.5496 1.5496 1.4417 1.4417 1.2299 0.8789 0.8789 0.8369 0.7243 0.6648 0.6648 0.5636 0.5636 0.0553 0.4892 0.3984 0.3984 0.3796 0.3596 0.1934 0.1729 0.1651 0.1683 0.1674 0.3221 0.3100 0.3059 0.2875 0.2875 0.2735 0.2614 0.2367 0.2539 0.2502 0.2465 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.57503402 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406187.41380036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82864335 PAW double counting = 61536.93909015 -59915.26935264 entropy T*S EENTRO = -0.00031813 eigenvalues EBANDS = -2526.48829785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97342402 eV energy without entropy = -417.97310588 energy(sigma->0) = -417.97331797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3844 total energy-change (2. order) :-0.2041708E-03 (-0.6777871E-07) number of electron 674.0000010 magnetization -0.0018313 augmentation part 200.2286369 magnetization -0.0008378 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.128361 electrons x Angstroem Tr[quadrupol] -14241.432120 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000482 eV added-field ion interaction -8.307040 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24279E-03 rms(broyden)= 0.24137E-03 rms(prec ) = 0.27455E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5396 20.3747 11.7388 5.3008 3.8576 2.3168 2.3168 1.5615 1.5615 1.7622 1.3719 1.3719 0.8851 0.8851 0.8867 0.7534 0.7534 0.6719 0.5791 0.5791 0.0589 0.5292 0.4525 0.3860 0.3851 0.3851 0.3542 0.1934 0.1729 0.1651 0.1674 0.1683 0.3221 0.3062 0.3044 0.2806 0.2806 0.2703 0.2369 0.2609 0.2548 0.2411 0.2464 0.2499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.34486102 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406187.46752705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82862795 PAW double counting = 61536.94966261 -59915.28005834 entropy T*S EENTRO = -0.00031944 eigenvalues EBANDS = -2527.20445237 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97362819 eV energy without entropy = -417.97330874 energy(sigma->0) = -417.97352170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3909 total energy-change (2. order) :-0.1660328E-03 (-0.8125284E-07) number of electron 674.0000010 magnetization -0.0022310 augmentation part 200.2286333 magnetization -0.0012374 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.128283 electrons x Angstroem Tr[quadrupol] -14241.467854 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000481 eV added-field ion interaction -7.536468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17191E-03 rms(broyden)= 0.16990E-03 rms(prec ) = 0.17595E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5492 20.3759 11.7096 6.3562 3.9050 2.3975 2.3179 1.8379 1.5683 1.5683 1.4219 1.4219 1.0016 0.8693 0.8693 0.8371 0.7328 0.6705 0.5801 0.5801 0.5463 0.0624 0.5000 0.4182 0.3975 0.3863 0.3764 0.1933 0.1729 0.1651 0.1675 0.1683 0.3366 0.3231 0.3058 0.3046 0.2816 0.2793 0.2688 0.2371 0.2573 0.2573 0.2411 0.2463 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.11543357 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406187.49642313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82852046 PAW double counting = 61536.92447578 -59915.25477436 entropy T*S EENTRO = -0.00031984 eigenvalues EBANDS = -2527.94628414 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97379422 eV energy without entropy = -417.97347438 energy(sigma->0) = -417.97368761 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3186 total energy-change (2. order) :-0.6612053E-04 (-0.3260643E-07) number of electron 674.0000010 magnetization -0.0018742 augmentation part 200.2286375 magnetization -0.0009227 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.128201 electrons x Angstroem Tr[quadrupol] -14241.505200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000481 eV added-field ion interaction -6.766644 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17386E-03 rms(broyden)= 0.17188E-03 rms(prec ) = 0.18987E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2637 12.0310 5.9961 5.9961 3.5685 2.5298 2.1291 1.9368 1.4561 1.4561 1.1476 1.1476 0.8606 0.8606 0.7000 0.6904 0.6904 0.5949 0.5410 0.5410 0.0617 0.4600 0.3973 0.3793 0.1727 0.1681 0.1675 0.1651 0.3449 0.3311 0.3226 0.3226 0.3043 0.2797 0.2797 0.2653 0.2653 0.2410 0.2449 0.2481 0.2514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.88525867 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406187.50575470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82848363 PAW double counting = 61536.90344668 -59915.23362272 entropy T*S EENTRO = -0.00032059 eigenvalues EBANDS = -2528.70692875 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97386034 eV energy without entropy = -417.97353975 energy(sigma->0) = -417.97375348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3069 total energy-change (2. order) :-0.3098149E-04 (-0.3274246E-07) number of electron 674.0000010 magnetization -0.0006420 augmentation part 200.2286381 magnetization 0.0000822 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.128181 electrons x Angstroem Tr[quadrupol] -14241.543065 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000481 eV added-field ion interaction -6.000714 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13260E-03 rms(broyden)= 0.13000E-03 rms(prec ) = 0.14761E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2845 12.0530 7.7815 5.0317 3.6935 2.5897 2.1902 1.9744 1.7051 1.3965 1.1772 1.1772 0.9361 0.9361 0.7358 0.7358 0.7042 0.6738 0.5440 0.5440 0.0654 0.4809 0.4507 0.3969 0.3759 0.1727 0.1675 0.1681 0.1651 0.3449 0.3237 0.3237 0.3059 0.2838 0.2838 0.2409 0.2434 0.2471 0.2638 0.2588 0.2507 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.65118816 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406187.51293022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82848632 PAW double counting = 61536.88968023 -59915.21976594 entropy T*S EENTRO = -0.00031951 eigenvalues EBANDS = -2529.46580781 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97389132 eV energy without entropy = -417.97357182 energy(sigma->0) = -417.97378482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3199 total energy-change (2. order) :-0.2993991E-04 (-0.3784664E-07) number of electron 674.0000010 magnetization -0.0006157 augmentation part 200.2286183 magnetization -0.0003105 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.128213 electrons x Angstroem Tr[quadrupol] -14241.600145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000481 eV added-field ion interaction -4.854585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85823E-04 rms(broyden)= 0.81732E-04 rms(prec ) = 0.10639E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2955 12.1200 8.5790 4.9501 3.6483 2.6994 2.2833 2.0085 1.8033 1.3657 1.1744 1.1744 1.0260 0.9055 0.9055 0.7212 0.6960 0.6960 0.0576 0.6063 0.5429 0.5429 0.4501 0.4041 0.3901 0.1727 0.1651 0.1681 0.1675 0.3411 0.3411 0.3395 0.3196 0.3086 0.2954 0.2758 0.2685 0.2636 0.2409 0.2409 0.2545 0.2503 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.79731731 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406187.51465029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82851279 PAW double counting = 61536.89428930 -59915.22430935 entropy T*S EENTRO = -0.00032072 eigenvalues EBANDS = -2530.61033773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97392126 eV energy without entropy = -417.97360054 energy(sigma->0) = -417.97381435 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2925 total energy-change (2. order) :-0.1527312E-04 (-0.2810249E-07) number of electron 674.0000010 magnetization -0.0006281 augmentation part 200.2286220 magnetization -0.0003785 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.128215 electrons x Angstroem Tr[quadrupol] -14241.638424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000481 eV added-field ion interaction -4.089564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59462E-04 rms(broyden)= 0.53403E-04 rms(prec ) = 0.62720E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3019 12.2036 9.0238 4.7297 3.9109 2.8327 2.2852 2.0219 1.8892 1.4671 1.1813 1.1813 1.1614 0.8788 0.8788 0.7541 0.6993 0.6993 0.6391 0.5545 0.5545 0.5274 0.0598 0.4348 0.3937 0.3925 0.1727 0.1651 0.1675 0.1681 0.3394 0.3394 0.3244 0.3188 0.3020 0.2932 0.2326 0.2773 0.2672 0.2642 0.2411 0.2551 0.2501 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.56233872 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406187.50620898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82847152 PAW double counting = 61536.89676315 -59915.22679537 entropy T*S EENTRO = -0.00031970 eigenvalues EBANDS = -2531.38376331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97393653 eV energy without entropy = -417.97361684 energy(sigma->0) = -417.97382997 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2678 total energy-change (2. order) :-0.1158287E-04 (-0.1537366E-07) number of electron 674.0000010 magnetization -0.0006410 augmentation part 200.2286215 magnetization -0.0004092 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.128223 electrons x Angstroem Tr[quadrupol] -14241.657368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000481 eV added-field ion interaction -3.707257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71292E-04 rms(broyden)= 0.66323E-04 rms(prec ) = 0.86054E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3002 12.2565 9.3326 4.7345 3.9054 2.9728 2.2207 2.1145 1.9210 1.4494 1.1776 1.1776 1.3271 0.9119 0.9119 0.7863 0.7077 0.7077 0.6574 0.6207 0.5516 0.5516 0.0565 0.4407 0.4030 0.3872 0.3697 0.1652 0.1673 0.1681 0.1726 0.2034 0.3422 0.3298 0.3235 0.3095 0.2916 0.2916 0.2411 0.2463 0.2513 0.2513 0.2737 0.2637 0.2626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.94464496 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406187.49471884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82842081 PAW double counting = 61536.90678540 -59915.23683417 entropy T*S EENTRO = -0.00032048 eigenvalues EBANDS = -2531.77750325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97394812 eV energy without entropy = -417.97362764 energy(sigma->0) = -417.97384129 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2516 total energy-change (2. order) :-0.5742135E-05 (-0.1050820E-07) number of electron 674.0000010 magnetization -0.0006410 augmentation part 200.2286215 magnetization -0.0004092 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.128223 electrons x Angstroem Tr[quadrupol] -14241.676563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000481 eV added-field ion interaction -3.324688 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.32721370 Ewald energy TEWEN = 356272.90494413 -Hartree energ DENC = -406187.48732336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82838052 PAW double counting = 61536.91365680 -59915.24374107 entropy T*S EENTRO = -0.00032004 eigenvalues EBANDS = -2532.16739786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97395386 eV energy without entropy = -417.97363382 energy(sigma->0) = -417.97384718 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.8331 2 -73.8360 3 -73.8467 4 -73.8527 5 -73.8178 6 -73.8178 7 -73.8256 8 -73.8227 9 -73.8603 10 -73.8320 11 -73.8503 12 -73.8315 13 -73.8441 14 -73.8485 15 -73.8502 16 -73.8300 17 -74.3620 18 -74.3629 19 -74.3452 20 -74.3339 21 -74.3661 22 -74.3612 23 -74.3446 24 -74.3609 25 -74.3311 26 -74.3570 27 -74.3552 28 -74.3627 29 -74.3691 30 -74.3710 31 -74.3661 32 -74.3318 33 -74.3634 34 -74.3515 35 -74.3617 36 -74.3623 37 -74.3635 38 -74.3523 39 -74.3570 40 -74.3662 41 -74.3344 42 -74.3490 43 -74.3458 44 -74.3344 45 -74.3268 46 -74.3522 47 -74.3746 48 -74.3534 49 -73.8438 50 -73.8612 51 -73.8653 52 -73.8703 53 -74.1969 54 -73.8197 55 -73.8531 56 -73.8667 57 -73.8728 58 -73.8495 59 -73.8518 60 -73.8404 61 -73.8686 62 -73.8383 63 -73.8165 64 -73.8650 65 -40.1346 66 -39.7566 67 -39.4846 68 -40.6331 69 -76.8458 70 -77.1061 71 -76.9488 72 -75.9137 73 -95.1144 E-fermi : -0.1942 XC(G=0): -5.1148 alpha+bet : -5.3887 Fermi energy: -0.1941844295 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.4674 1.00000 2 -21.4747 1.00000 3 -21.0250 1.00000 4 -20.5075 1.00000 5 -12.6746 1.00000 6 -9.7824 1.00000 7 -9.7523 1.00000 8 -9.3594 1.00000 9 -8.4378 1.00000 10 -7.9607 1.00000 11 -7.9428 1.00000 12 -7.9403 1.00000 13 -7.9359 1.00000 14 -7.9340 1.00000 15 -7.9315 1.00000 16 -7.6919 1.00000 17 -7.3078 1.00000 18 -7.2590 1.00000 19 -7.1202 1.00000 20 -7.0100 1.00000 21 -7.0060 1.00000 22 -6.9971 1.00000 23 -6.9312 1.00000 24 -6.8683 1.00000 25 -6.8657 1.00000 26 -6.8639 1.00000 27 -6.8570 1.00000 28 -6.8546 1.00000 29 -6.8509 1.00000 30 -6.8476 1.00000 31 -6.8383 1.00000 32 -6.6041 1.00000 33 -6.4032 1.00000 34 -6.4010 1.00000 35 -6.3827 1.00000 36 -6.1167 1.00000 37 -6.1142 1.00000 38 -6.1096 1.00000 39 -6.1054 1.00000 40 -6.1022 1.00000 41 -6.1005 1.00000 42 -6.0991 1.00000 43 -6.0969 1.00000 44 -6.0943 1.00000 45 -6.0891 1.00000 46 -6.0856 1.00000 47 -6.0828 1.00000 48 -6.0825 1.00000 49 -6.0774 1.00000 50 -6.0736 1.00000 51 -6.0106 1.00000 52 -6.0067 1.00000 53 -6.0022 1.00000 54 -5.9415 1.00000 55 -5.9362 1.00000 56 -5.9287 1.00000 57 -5.9279 1.00000 58 -5.9240 1.00000 59 -5.9116 1.00000 60 -5.7634 1.00000 61 -5.7581 1.00000 62 -5.7526 1.00000 63 -5.7449 1.00000 64 -5.7359 1.00000 65 -5.7213 1.00000 66 -5.6229 1.00000 67 -5.6168 1.00000 68 -5.6130 1.00000 69 -5.6113 1.00000 70 -5.6051 1.00000 71 -5.6021 1.00000 72 -5.4474 1.00000 73 -5.2812 1.00000 74 -5.2706 1.00000 75 -5.2670 1.00000 76 -5.2660 1.00000 77 -5.2613 1.00000 78 -5.2549 1.00000 79 -5.2002 1.00000 80 -5.1778 1.00000 81 -5.1727 1.00000 82 -5.1245 1.00000 83 -5.1132 1.00000 84 -5.1120 1.00000 85 -5.1039 1.00000 86 -5.0969 1.00000 87 -5.0945 1.00000 88 -5.0693 1.00000 89 -5.0685 1.00000 90 -5.0645 1.00000 91 -5.0637 1.00000 92 -5.0578 1.00000 93 -5.0528 1.00000 94 -5.0439 1.00000 95 -4.7171 1.00000 96 -4.6738 1.00000 97 -4.6624 1.00000 98 -4.6619 1.00000 99 -4.6489 1.00000 100 -4.6424 1.00000 101 -4.6211 1.00000 102 -4.6078 1.00000 103 -4.6053 1.00000 104 -4.6029 1.00000 105 -4.6003 1.00000 106 -4.5962 1.00000 107 -4.5936 1.00000 108 -4.5908 1.00000 109 -4.5878 1.00000 110 -4.5857 1.00000 111 -4.5800 1.00000 112 -4.5744 1.00000 113 -4.5052 1.00000 114 -4.4666 1.00000 115 -4.4628 1.00000 116 -4.4608 1.00000 117 -4.4567 1.00000 118 -4.4519 1.00000 119 -4.3359 1.00000 120 -4.1923 1.00000 121 -4.1872 1.00000 122 -4.1853 1.00000 123 -4.1781 1.00000 124 -4.1747 1.00000 125 -4.1678 1.00000 126 -4.1637 1.00000 127 -4.1588 1.00000 128 -4.1411 1.00000 129 -4.1075 1.00000 130 -4.0951 1.00000 131 -4.0755 1.00000 132 -4.0511 1.00000 133 -4.0295 1.00000 134 -4.0185 1.00000 135 -4.0174 1.00000 136 -4.0078 1.00000 137 -4.0062 1.00000 138 -3.9901 1.00000 139 -3.8992 1.00000 140 -3.8857 1.00000 141 -3.8791 1.00000 142 -3.8754 1.00000 143 -3.8742 1.00000 144 -3.8663 1.00000 145 -3.8467 1.00000 146 -3.8454 1.00000 147 -3.8348 1.00000 148 -3.8080 1.00000 149 -3.7351 1.00000 150 -3.7322 1.00000 151 -3.6834 1.00000 152 -3.6522 1.00000 153 -3.6471 1.00000 154 -3.6442 1.00000 155 -3.6412 1.00000 156 -3.6283 1.00000 157 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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. 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-.182E+02 0.133E-04 0.830E-05 0.146E-05 ----------------------------------------------------------------------------------------------- -.327E+02 -.112E+02 0.226E+02 0.369E-12 0.419E-12 -.157E-10 0.327E+02 0.112E+02 -.226E+02 0.306E-03 0.300E-04 -.325E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96490 6.34982 0.03983 0.002104 0.002130 0.004685 9.58115 8.75243 0.03851 0.002788 0.000370 0.011010 8.19531 6.35247 0.06004 0.003481 -0.002824 0.006633 6.80949 8.75060 0.06095 0.000770 0.004077 0.004424 12.34931 3.94940 0.03349 0.000694 -0.001029 -0.002654 10.96674 1.54968 0.04133 -0.000977 0.003583 0.005602 9.58193 3.95060 0.04588 0.001536 -0.001245 0.003466 2.65063 1.54994 0.02862 -0.000574 0.003042 0.005186 15.12555 8.75133 0.06217 -0.000981 0.001823 0.002480 13.73775 6.35265 0.04558 -0.001244 -0.001965 0.005487 12.35089 8.75170 0.04631 0.000687 0.000073 0.005069 5.42502 6.35264 0.06107 -0.000936 -0.001085 0.001406 8.19624 1.54988 0.04433 0.000434 0.001596 0.009128 6.81200 3.95114 0.05542 -0.000596 0.001014 -0.000388 5.42339 1.54886 0.04419 0.001552 0.003776 -0.003467 4.03763 3.94986 0.03998 -0.001715 0.001790 -0.004111 12.34991 7.14527 2.33754 -0.002439 -0.004071 0.007452 10.96154 4.74178 2.34043 -0.001143 -0.002833 -0.002180 9.57869 7.15014 2.34299 -0.003620 -0.004659 0.009598 13.73490 4.74417 2.32622 0.005663 -0.003020 0.011722 10.96449 9.54548 2.34246 -0.001319 -0.001835 0.001333 4.03442 2.34305 2.32920 -0.002029 -0.001775 0.002137 8.19600 9.54579 2.33735 -0.005709 -0.002853 0.006825 12.34587 2.33712 2.32976 0.000885 -0.000261 0.002961 8.18947 4.74848 2.35610 -0.009087 -0.003520 0.008865 6.80267 7.14165 2.37300 -0.003901 -0.007979 0.008436 5.42046 4.74405 2.34920 -0.004615 0.001875 0.014385 15.12524 7.14179 2.36115 0.000178 -0.010293 0.005775 9.58001 2.33978 2.34248 -0.004543 -0.000586 0.007811 13.73468 9.54296 2.34674 -0.002389 -0.002557 0.005603 6.80803 2.34285 2.34233 -0.005583 -0.003906 0.002313 16.50910 9.53179 2.36070 -0.003686 -0.002061 0.003018 5.42229 3.12726 4.59319 -0.005583 0.001408 -0.003619 4.02840 5.52901 4.60131 0.004757 -0.000543 0.004081 2.62870 3.12885 4.57381 0.018517 0.002528 -0.001824 12.33889 5.52978 4.58628 0.005333 -0.005827 -0.010798 6.81182 0.73934 4.60289 -0.006083 -0.012579 -0.011278 10.96165 7.93501 4.59978 -0.006422 -0.011030 -0.009395 4.02987 0.73675 4.59543 -0.009048 -0.012903 -0.016433 13.73218 7.94102 4.60398 -0.005035 -0.012068 -0.008979 9.57319 5.53269 4.60800 -0.008751 -0.013340 -0.012309 8.20053 3.13660 4.60539 -0.017694 -0.003951 -0.008284 6.79504 5.53320 4.63588 -0.007237 0.003371 0.010759 10.95524 3.13152 4.60863 -0.005213 -0.005649 -0.016438 8.19160 7.93867 4.61146 -0.007051 -0.011363 -0.007043 1.25411 0.72877 4.60114 -0.006081 -0.008396 -0.012645 5.41804 7.91350 4.65879 -0.001029 -0.009490 -0.008229 9.58146 0.73291 4.60590 -0.007090 -0.007793 -0.010782 6.81081 3.89128 6.90028 -0.011195 0.009988 0.014485 5.41456 1.51184 6.89882 -0.005724 -0.000036 -0.015625 4.00644 3.88589 6.84743 0.011766 0.007982 0.031176 8.19141 1.52141 6.91659 -0.017662 -0.008967 -0.002788 5.40835 6.30072 6.95348 -0.023115 -0.000502 0.088217 15.10547 8.73840 6.91061 -0.004831 -0.007388 -0.007895 13.69913 6.32537 6.86495 0.004950 -0.012475 0.019886 12.33943 8.72987 6.90125 -0.005286 -0.014733 -0.006445 2.63553 1.51584 6.89534 0.004789 0.001164 -0.011207 12.33322 3.92213 6.89831 0.003191 -0.012588 -0.016750 10.95750 1.52632 6.91310 -0.007161 -0.012527 -0.008739 9.57334 3.92315 6.93776 -0.006243 -0.016148 -0.024838 9.57107 8.72367 6.90306 -0.009209 -0.013626 -0.006614 8.20125 6.32140 6.91556 -0.006200 -0.019180 0.035308 6.80911 8.73251 6.91897 0.000234 -0.009008 -0.009529 10.95149 6.32615 6.90538 0.001715 -0.018254 -0.015011 8.74553 3.17142 9.23789 -0.064410 0.001544 -0.022706 8.31245 5.66332 9.05413 -0.023756 0.019591 0.264169 5.59996 5.17056 9.48937 0.043864 0.064434 0.034548 5.36075 6.73374 9.61844 -0.006214 -0.010550 -0.066237 8.33167 5.73503 10.07681 0.019731 -0.069826 0.031883 5.06496 5.94772 9.11731 0.045599 0.246664 0.137843 8.81380 3.26244 10.23475 0.035208 -0.012659 0.059749 6.46035 4.10122 10.33907 0.308531 0.017348 0.050429 7.83496 4.39288 10.84185 -0.188547 0.012586 -0.580101 ----------------------------------------------------------------------------------- total drift: 0.000023 -0.000513 -0.002287 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7650851790 eV energy without entropy= -455.7647651386 energy(sigma->0) = -455.76497850 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.790 3 0.375 0.214 7.202 7.791 4 0.375 0.214 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 7.195 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 0.365 0.273 7.197 7.835 32 0.364 0.271 7.201 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 7.198 7.835 38 0.365 0.271 7.198 7.834 39 0.365 0.272 7.198 7.834 40 0.366 0.273 7.197 7.836 41 0.365 0.271 7.200 7.836 42 0.365 0.272 7.198 7.835 43 0.365 0.273 7.197 7.835 44 0.365 0.272 7.200 7.837 45 0.365 0.271 7.202 7.837 46 0.365 0.272 7.198 7.835 47 0.366 0.273 7.192 7.831 48 0.365 0.272 7.198 7.836 49 0.373 0.215 7.214 7.803 50 0.376 0.215 7.202 7.793 51 0.376 0.215 7.213 7.803 52 0.377 0.218 7.202 7.797 53 0.355 0.240 7.165 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 0.214 7.203 7.793 59 0.375 0.215 7.202 7.792 60 0.378 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 1.122 0.620 0.328 2.069 66 1.107 0.622 0.311 2.040 67 1.116 0.710 0.332 2.158 68 1.169 0.616 0.348 2.133 69 0.151 0.632 0.000 0.783 70 0.147 0.640 0.000 0.787 71 0.150 0.634 0.000 0.784 72 0.152 0.629 0.000 0.781 73 0.518 0.670 0.098 1.287 -------------------------------------------------- tot 29.31 21.38 462.24 512.93 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): 5241.298 User time (sec): 4178.945 System time (sec): 1062.353 Elapsed time (sec): 5245.200 Maximum memory used (kb): 220592. Average memory used (kb): N/A Minor page faults: 249371 Major page faults: 0 Voluntary context switches: 3197