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 2024.09.22 22:40:44 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- 4 2.77 1 2.77 12 2.77 14 2.77 2 2.77 7 2.77 19 2.79 25 2.80 26 2.81 4 0.158 0.911 0.002- 12 2.77 3 2.77 9 2.77 2 2.77 8 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 8 2.77 9 2.77 7 2.77 4 2.77 24 2.79 29 2.80 32 2.83 7 0.658 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 2.80 25 2.81 8 0.158 0.161 0.001- 6 2.77 2 2.77 16 2.77 4 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 4 2.77 6 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 0.158 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 14 2.77 9 2.77 7 2.77 11 2.77 15 2.77 29 2.80 31 2.80 30 2.81 14 0.409 0.411 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 0.408 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 14 2.77 10 2.77 12 2.77 5 2.78 20 2.79 22 2.80 27 2.81 17 0.742 0.744 0.080- 36 2.77 38 2.77 30 2.77 40 2.77 21 2.77 19 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 41 2.77 20 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 34 2.77 18 2.77 24 2.78 16 2.79 10 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 22 2.77 17 2.77 31 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 20 2.77 27 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 21 2.77 22 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 32 2.77 18 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 19 2.77 31 2.77 29 2.78 43 2.78 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 43 2.78 19 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 20 2.77 22 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 2.80 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 37 2.77 30 2.77 21 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 24 2.77 30 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 27 2.76 47 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 20 2.77 36 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 2.79 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 21 2.77 42 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 2.79 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 43 2.78 33 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 27 2.78 45 2.78 25 2.78 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 2.81 62 2.82 46 0.075 0.076 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 23 2.77 44 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 2.81 50 0.410 0.157 0.238- 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 58 2.76 50 2.76 35 2.76 33 2.77 34 2.78 53 2.79 49 2.81 55 2.81 52 0.660 0.159 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 43 2.81 54 2.81 63 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 2.76 61 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.83 58 0.908 0.409 0.238- 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 2.76 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 2.55 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 0.410 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 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.78 54 2.79 45 2.81 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 0.331 0.318- 71 1.00 60 2.55 66 0.455 0.590 0.312- 69 1.03 62 2.24 67 0.236 0.539 0.326- 70 1.02 68 1.59 53 2.78 68 0.134 0.702 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 1.02 71 0.626 0.340 0.352- 65 1.00 72 0.369 0.427 0.356- 73 0.478 0.457 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) 0.658285530 0.661278950 0.001397800 0.408345790 0.911521500 0.001347900 0.408329790 0.661559630 0.002071890 0.158451210 0.911319860 0.002104070 0.908157540 0.411282800 0.001193410 0.908414140 0.161360300 0.001445280 0.658477640 0.411410630 0.001599060 0.158314440 0.161386780 0.001020600 0.908508610 0.911403540 0.002145300 0.908232750 0.661585180 0.001594180 0.658217240 0.911443540 0.001619910 0.158461310 0.661570610 0.002106320 0.658505640 0.161379540 0.001542890 0.408611270 0.411464470 0.001933510 0.408463940 0.161263150 0.001559180 0.158455290 0.411318560 0.001423770 0.741777110 0.744169290 0.080478610 0.741689970 0.493857280 0.080586320 0.491557120 0.744672710 0.080657980 0.991737360 0.494116010 0.080106500 0.491825540 0.994122490 0.080655850 0.241836800 0.244002570 0.080216620 0.242105540 0.994167290 0.080468120 0.991792020 0.243391980 0.080218090 0.491331380 0.494560320 0.081110660 0.241607630 0.743806690 0.081691000 0.241804590 0.494119710 0.080887430 0.992288940 0.743824630 0.081285370 0.742195110 0.243682380 0.080638610 0.741816550 0.993894300 0.080782760 0.492016890 0.243991700 0.080644580 0.992647580 0.992732480 0.081259460 0.326169890 0.325736060 0.158124060 0.075344280 0.575844110 0.158376800 0.074096120 0.325884920 0.157455600 0.824895200 0.575937890 0.157882380 0.575840500 0.077031670 0.158437450 0.575443680 0.826437220 0.158332780 0.325063080 0.076757910 0.158197840 0.824999390 0.827084570 0.158473980 0.575303360 0.576249170 0.158622570 0.576289970 0.326705790 0.158524100 0.324738750 0.576271580 0.159548570 0.824974160 0.326190290 0.158648270 0.325395120 0.826838360 0.158720330 0.075130810 0.075917190 0.158378190 0.076511390 0.824248830 0.160343640 0.825980370 0.076381220 0.158525960 0.411698510 0.405235770 0.237558150 0.409617060 0.157472880 0.237513080 0.158952900 0.404647460 0.235732020 0.659565670 0.158510410 0.238089190 0.159682360 0.656170180 0.239292020 0.907309450 0.910190040 0.237882400 0.906079340 0.658851190 0.236327850 0.658296350 0.909269840 0.237571670 0.158738300 0.157877460 0.237387400 0.908100520 0.408522640 0.237503570 0.908786440 0.159025070 0.237964860 0.659144870 0.408632670 0.238851060 0.408945370 0.908599920 0.237632310 0.410493040 0.658434200 0.238054450 0.159358210 0.909556010 0.238166190 0.658273910 0.658901260 0.237724510 0.624160240 0.330526410 0.317910380 0.455207010 0.589977770 0.311561560 0.236014760 0.538524290 0.326462070 0.133672190 0.701622030 0.330893040 0.453184260 0.597267610 0.346963320 0.147246210 0.619458990 0.313553440 0.625957750 0.339566770 0.352232950 0.369287970 0.427147640 0.355621280 0.477953160 0.457153280 0.372947030 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) 0.65828553 0.66127895 0.00139780 0.40834579 0.91152150 0.00134790 0.40832979 0.66155963 0.00207189 0.15845121 0.91131986 0.00210407 0.90815754 0.41128280 0.00119341 0.90841414 0.16136030 0.00144528 0.65847764 0.41141063 0.00159906 0.15831444 0.16138678 0.00102060 0.90850861 0.91140354 0.00214530 0.90823275 0.66158518 0.00159418 0.65821724 0.91144354 0.00161991 0.15846131 0.66157061 0.00210632 0.65850564 0.16137954 0.00154289 0.40861127 0.41146447 0.00193351 0.40846394 0.16126315 0.00155918 0.15845529 0.41131856 0.00142377 0.74177711 0.74416929 0.08047861 0.74168997 0.49385728 0.08058632 0.49155712 0.74467271 0.08065798 0.99173736 0.49411601 0.08010650 0.49182554 0.99412249 0.08065585 0.24183680 0.24400257 0.08021662 0.24210554 0.99416729 0.08046812 0.99179202 0.24339198 0.08021809 0.49133138 0.49456032 0.08111066 0.24160763 0.74380669 0.08169100 0.24180459 0.49411971 0.08088743 0.99228894 0.74382463 0.08128537 0.74219511 0.24368238 0.08063861 0.74181655 0.99389430 0.08078276 0.49201689 0.24399170 0.08064458 0.99264758 0.99273248 0.08125946 0.32616989 0.32573606 0.15812406 0.07534428 0.57584411 0.15837680 0.07409612 0.32588492 0.15745560 0.82489520 0.57593789 0.15788238 0.57584050 0.07703167 0.15843745 0.57544368 0.82643722 0.15833278 0.32506308 0.07675791 0.15819784 0.82499939 0.82708457 0.15847398 0.57530336 0.57624917 0.15862257 0.57628997 0.32670579 0.15852410 0.32473875 0.57627158 0.15954857 0.82497416 0.32619029 0.15864827 0.32539512 0.82683836 0.15872033 0.07513081 0.07591719 0.15837819 0.07651139 0.82424883 0.16034364 0.82598037 0.07638122 0.15852596 0.41169851 0.40523577 0.23755815 0.40961706 0.15747288 0.23751308 0.15895290 0.40464746 0.23573202 0.65956567 0.15851041 0.23808919 0.15968236 0.65617018 0.23929202 0.90730945 0.91019004 0.23788240 0.90607934 0.65885119 0.23632785 0.65829635 0.90926984 0.23757167 0.15873830 0.15787746 0.23738740 0.90810052 0.40852264 0.23750357 0.90878644 0.15902507 0.23796486 0.65914487 0.40863267 0.23885106 0.40894537 0.90859992 0.23763231 0.41049304 0.65843420 0.23805445 0.15935821 0.90955601 0.23816619 0.65827391 0.65890126 0.23772451 0.62416024 0.33052641 0.31791038 0.45520701 0.58997777 0.31156156 0.23601476 0.53852429 0.32646207 0.13367219 0.70162203 0.33089304 0.45318426 0.59726761 0.34696332 0.14724621 0.61945899 0.31355344 0.62595775 0.33956677 0.35223295 0.36928797 0.42714764 0.35562128 0.47795316 0.45715328 0.37294703 position of ions in cartesian coordinates (Angst): 10.96411065 6.34929361 0.04060946 9.58026088 8.75200645 0.03915975 8.19443270 6.35198857 0.06019340 6.80858729 8.75007040 0.06112831 12.34857542 3.94894659 0.03467144 10.96598777 1.54930672 0.04198887 9.58110836 3.95017395 0.04645655 2.64985543 1.54956097 0.02965089 15.12486132 8.75087385 0.06232614 13.73694765 6.35223389 0.04631478 12.35012808 8.75125792 0.04706229 5.42422713 6.35209400 0.06119368 8.19538429 1.54949145 0.04482468 6.81116377 3.95069090 0.05617313 5.42255217 1.54837393 0.04529794 4.03690100 3.94928994 0.04136395 12.34927166 7.14516819 2.33809784 10.96071377 4.74178843 2.34122707 9.57789874 7.15000180 2.34330897 13.73439803 4.74427263 2.32728714 10.96368673 9.54510283 2.34324709 4.03383573 2.34279945 2.33048640 8.19531482 9.54553298 2.33779308 12.34512826 2.33693685 2.33052910 8.18891080 4.74853869 2.35646041 6.80193341 7.14168667 2.37332069 5.41999014 4.74430816 2.34997504 15.12476025 7.14185893 2.36153616 9.57948250 2.33972513 2.34274622 13.73404669 9.54291185 2.34693413 6.80749671 2.34269508 2.34291967 16.50854433 9.53175660 2.36078341 5.42191353 3.12756649 4.59388554 4.02749662 5.52898792 4.60122825 2.62802246 3.12899577 4.57446516 12.33821135 5.52988836 4.58686415 6.81130620 0.73962235 4.60299027 10.96119787 7.93506668 4.59994936 4.02944486 0.73699383 4.59602903 13.73158521 7.94128223 4.60405156 9.57273755 5.53287712 4.60836846 8.20034509 3.13687739 4.60550767 6.79487742 5.53309229 4.63527099 10.95462378 3.13192780 4.60911510 8.19115860 7.93891824 4.61120862 1.25381070 0.72892163 4.60126863 5.41745505 7.91405477 4.65836969 9.58097578 0.73337703 4.60556170 6.81086321 3.89088581 6.90163755 5.41432553 1.51198152 6.90032816 4.00543705 3.88523713 6.84858407 8.19123186 1.52194340 6.91706554 5.40782778 6.30024157 6.95201066 15.10483938 8.73922239 6.91105779 13.69791728 6.32598339 6.86589437 12.33895537 8.73038706 6.90203034 2.63510099 1.51586611 6.89667685 12.33264243 3.92244481 6.90005187 10.95717020 1.52688493 6.91345346 9.57310639 3.92350127 6.93919971 9.57071273 8.72395480 6.90379208 8.20109078 6.32197964 6.91605626 6.80886529 8.73313473 6.91930258 10.95080122 6.32646414 6.90647071 8.75225732 3.17356121 9.23606374 8.31734531 5.66469277 9.05161520 5.60195339 5.17066033 9.48451097 5.37141567 6.73664914 9.61324135 8.33533014 5.73468643 10.08012176 5.06644285 5.94775776 9.10948412 8.82230090 3.26036255 10.23321723 6.46212919 4.10127342 10.33165639 7.83322383 4.38937365 10.83501124 -------------------------------------------------------------------------------------------------------- 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 4541 (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) : 0.4230540E+04 (-0.2539227E+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 237, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14240.145937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006202 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858504 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406806.76570143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11501768 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00154698 eigenvalues EBANDS = 2477.87588289 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.54013594 eV energy without entropy = 4230.54168292 energy(sigma->0) = 4230.54065160 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4335235E+04 (-0.3930898E+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 237, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14240.145937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006202 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858504 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406806.76570143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11501768 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00242617 eigenvalues EBANDS = -1857.35843842 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.69506457 eV energy without entropy = -104.69263839 energy(sigma->0) = -104.69425584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10288 total energy-change (2. order) :-0.3221708E+03 (-0.3016344E+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 237, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14240.145937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006202 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858504 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406806.76570143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11501768 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00826585 eigenvalues EBANDS = -2179.53991334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.86584746 eV energy without entropy = -426.87411331 energy(sigma->0) = -426.86860274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.8498042E+01 (-0.8390889E+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 237, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14240.145937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006202 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858504 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406806.76570143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11501768 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01166057 eigenvalues EBANDS = -2188.04134975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.36388915 eV energy without entropy = -435.37554972 energy(sigma->0) = -435.36777601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11120 total energy-change (2. order) :-0.2983281E+00 (-0.2972682E+00) number of electron 674.0000010 magnetization 69.7825992 augmentation part 188.6757791 magnetization 54.6266533 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000329 electrons x Angstroem Tr[quadrupol] -14240.145937 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006202 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99147E+01 rms(broyden)= 0.99143E+01 rms(prec ) = 0.99815E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65858504 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406806.76570143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11501768 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01187881 eigenvalues EBANDS = -2188.33989606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.66221722 eV energy without entropy = -435.67409603 energy(sigma->0) = -435.66617682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9720 total energy-change (2. order) : 0.5683074E+02 (-0.1143261E+02) number of electron 674.0000011 magnetization 66.4047464 augmentation part 198.5211971 magnetization 48.1019854 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.040807 electrons x Angstroem Tr[quadrupol] -14231.157576 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000049 eV added-field ion interaction 0.327058 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67248E+01 rms(broyden)= 0.67246E+01 rms(prec ) = 0.69066E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0668 1.0668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.97939224 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406079.51994331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.55781822 PAW double counting = 52056.88383033 -50348.05049139 entropy T*S EENTRO = 0.00419217 eigenvalues EBANDS = -2776.49225208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.83147877 eV energy without entropy = -378.83567094 energy(sigma->0) = -378.83287616 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9881 total energy-change (2. order) :-0.1148931E+03 (-0.1557832E+02) number of electron 674.0000010 magnetization 63.2760918 augmentation part 194.6042123 magnetization 52.7833747 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.503607 electrons x Angstroem Tr[quadrupol] -14255.344726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007420 eV added-field ion interaction -11.549169 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89164E+01 rms(broyden)= 0.89161E+01 rms(prec ) = 0.99199E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8885 1.4212 0.3557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.09579427 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406901.92474215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.72682879 PAW double counting = 57246.97587564 -55584.54350094 entropy T*S EENTRO = -0.00519365 eigenvalues EBANDS = -1996.85558314 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -493.72454614 eV energy without entropy = -493.71935249 energy(sigma->0) = -493.72281492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9782 total energy-change (2. order) : 0.1107755E+03 (-0.5711020E+01) number of electron 674.0000011 magnetization 61.1866308 augmentation part 201.5809755 magnetization 46.4230662 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.207447 electrons x Angstroem Tr[quadrupol] -14242.723858 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001259 eV added-field ion interaction 4.138425 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31037E+01 rms(broyden)= 0.31034E+01 rms(prec ) = 0.36275E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9545 1.9164 0.6268 0.3202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.78954875 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406299.94437365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.01005678 PAW double counting = 60434.89151254 -58807.18732576 entropy T*S EENTRO = 0.00921088 eigenvalues EBANDS = -2474.32361604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94901145 eV energy without entropy = -382.95822233 energy(sigma->0) = -382.95208174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10255 total energy-change (2. order) :-0.1305280E+03 (-0.4702435E+01) number of electron 674.0000011 magnetization 59.4651694 augmentation part 196.8620385 magnetization 46.9229750 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -3.287070 electrons x Angstroem Tr[quadrupol] -14237.891399 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.316098 eV added-field ion interaction -36.152551 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87966E+01 rms(broyden)= 0.87964E+01 rms(prec ) = 0.12162E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8328 2.1503 0.7293 0.3162 0.1356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.18373430 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406252.13716420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.90790396 PAW double counting = 61302.30542983 -59678.34172928 entropy T*S EENTRO = -0.00969570 eigenvalues EBANDS = -2607.19145961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -513.47700564 eV energy without entropy = -513.46730994 energy(sigma->0) = -513.47377374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10368 total energy-change (2. order) : 0.1288233E+03 (-0.2931938E+01) number of electron 674.0000011 magnetization 58.1718609 augmentation part 201.3782615 magnetization 40.6240748 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.591022 electrons x Angstroem Tr[quadrupol] -14244.418322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010219 eV added-field ion interaction 11.790461 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33724E+01 rms(broyden)= 0.33720E+01 rms(prec ) = 0.38275E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7500 2.2131 0.7649 0.3806 0.2858 0.1058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.43262557 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406363.86508894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.17958760 PAW double counting = 62027.63630963 -60410.27678106 entropy T*S EENTRO = 0.00449517 eigenvalues EBANDS = -2412.57082377 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.65370077 eV energy without entropy = -384.65819595 energy(sigma->0) = -384.65519916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9773 total energy-change (2. order) : 0.8920098E+01 (-0.6109175E+00) number of electron 674.0000011 magnetization 57.3751622 augmentation part 201.2368630 magnetization 40.5932719 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.133030 electrons x Angstroem Tr[quadrupol] -14243.823648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000518 eV added-field ion interaction -3.050774 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17168E+01 rms(broyden)= 0.17167E+01 rms(prec ) = 0.19254E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7034 2.0107 0.7345 0.7345 0.3178 0.3178 0.1048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.60109122 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406375.00065341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.21459446 PAW double counting = 62256.03003394 -60639.75036890 entropy T*S EENTRO = 0.00309786 eigenvalues EBANDS = -2374.63737311 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.73360289 eV energy without entropy = -375.73670075 energy(sigma->0) = -375.73463551 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10267 total energy-change (2. order) :-0.4288971E+01 (-0.4953544E+00) number of electron 674.0000011 magnetization 56.0149760 augmentation part 200.9323775 magnetization 39.6353538 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.234567 electrons x Angstroem Tr[quadrupol] -14242.718490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001610 eV added-field ion interaction -4.679438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13595E+01 rms(broyden)= 0.13594E+01 rms(prec ) = 0.14529E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6921 2.0104 0.7778 0.7778 0.5455 0.3141 0.3141 0.1052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.97133577 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406361.07980529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.25756843 PAW double counting = 61797.16742626 -60174.39540607 entropy T*S EENTRO = -0.00611699 eigenvalues EBANDS = -2394.74355056 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.02257341 eV energy without entropy = -380.01645642 energy(sigma->0) = -380.02053442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10168 total energy-change (2. order) :-0.2799763E+01 (-0.1649574E+00) number of electron 674.0000011 magnetization 53.9995367 augmentation part 200.7505731 magnetization 38.3231726 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.127604 electrons x Angstroem Tr[quadrupol] -14243.555843 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000476 eV added-field ion interaction -1.784163 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13403E+01 rms(broyden)= 0.13402E+01 rms(prec ) = 0.14213E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6902 2.1095 1.0484 0.6598 0.6598 0.3425 0.3425 0.1052 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.86774353 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406388.06030374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.09590430 PAW double counting = 61833.71045963 -60210.61310905 entropy T*S EENTRO = -0.00611553 eigenvalues EBANDS = -2371.62289045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82233627 eV energy without entropy = -382.81622074 energy(sigma->0) = -382.82029776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10034 total energy-change (2. order) :-0.4739976E+00 (-0.5279246E-01) number of electron 674.0000011 magnetization 51.8879347 augmentation part 200.5609775 magnetization 35.9328125 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.113652 electrons x Angstroem Tr[quadrupol] -14244.922924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000378 eV added-field ion interaction -0.571799 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94763E+00 rms(broyden)= 0.94761E+00 rms(prec ) = 0.97778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6915 2.1640 1.1060 0.6982 0.6982 0.5735 0.3158 0.3158 0.1052 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.08020588 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406433.09611783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.16926727 PAW double counting = 62027.93531401 -60406.62894016 entropy T*S EENTRO = -0.00997508 eigenvalues EBANDS = -2325.55206302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29633390 eV energy without entropy = -383.28635882 energy(sigma->0) = -383.29300888 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10366 total energy-change (2. order) :-0.2874209E+01 (-0.5376825E-01) number of electron 674.0000011 magnetization 48.1687554 augmentation part 200.4848865 magnetization 32.4865934 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.125099 electrons x Angstroem Tr[quadrupol] -14245.912256 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000458 eV added-field ion interaction 0.490351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88358E+00 rms(broyden)= 0.88356E+00 rms(prec ) = 0.91692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6971 2.1678 1.1102 1.1102 0.6464 0.6464 0.1052 0.3200 0.3200 0.3284 0.2164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.14227595 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406463.68352539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.07643035 PAW double counting = 62068.77144142 -60448.24115495 entropy T*S EENTRO = -0.00512547 eigenvalues EBANDS = -2296.03685992 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.17054298 eV energy without entropy = -386.16541750 energy(sigma->0) = -386.16883448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11439 total energy-change (2. order) :-0.4857030E+01 (-0.1230617E+00) number of electron 674.0000011 magnetization 43.6625107 augmentation part 200.3699846 magnetization 28.8542550 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.144787 electrons x Angstroem Tr[quadrupol] -14247.031142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000613 eV added-field ion interaction 0.999513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79538E+00 rms(broyden)= 0.79536E+00 rms(prec ) = 0.85004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7561 2.0482 2.0482 1.1785 0.5871 0.5871 0.6345 0.1052 0.3247 0.3247 0.2666 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.65128242 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406500.10327933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.24866222 PAW double counting = 61961.46819655 -60340.57814641 entropy T*S EENTRO = -0.00492300 eigenvalues EBANDS = -2262.51534069 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.02757321 eV energy without entropy = -391.02265021 energy(sigma->0) = -391.02593221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11990 total energy-change (2. order) :-0.5530256E+01 (-0.2008280E+00) number of electron 674.0000011 magnetization 37.2342552 augmentation part 200.2091853 magnetization 23.5139976 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.207189 electrons x Angstroem Tr[quadrupol] -14247.521488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001256 eV added-field ion interaction -7.224161 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64751E+00 rms(broyden)= 0.64749E+00 rms(prec ) = 0.69087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8619 2.8787 2.7238 1.1108 0.7870 0.6290 0.6290 0.3650 0.3245 0.3245 0.1052 0.2563 0.2089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.42696672 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406529.20319006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.97755755 PAW double counting = 61729.15881072 -60106.47147399 entropy T*S EENTRO = -0.01361045 eigenvalues EBANDS = -2229.23886438 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.55782884 eV energy without entropy = -396.54421839 energy(sigma->0) = -396.55329203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12630 total energy-change (2. order) :-0.6384859E+01 (-0.3584011E+00) number of electron 674.0000011 magnetization 35.1650203 augmentation part 200.0892225 magnetization 23.8731631 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.237661 electrons x Angstroem Tr[quadrupol] -14248.292085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001652 eV added-field ion interaction -11.122965 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69675E+00 rms(broyden)= 0.69674E+00 rms(prec ) = 0.71932E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8699 3.7224 2.4695 1.0288 0.9109 0.6135 0.6135 0.1052 0.3954 0.3417 0.3417 0.3039 0.2555 0.2070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.52776569 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406551.36731734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.29366146 PAW double counting = 61463.63201176 -59838.71527767 entropy T*S EENTRO = -0.01982574 eigenvalues EBANDS = -2208.09968105 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.94268785 eV energy without entropy = -402.92286211 energy(sigma->0) = -402.93607927 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10919 total energy-change (2. order) :-0.1338362E+01 (-0.4778230E-01) number of electron 674.0000011 magnetization 32.4087941 augmentation part 200.0655230 magnetization 21.9813524 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.255637 electrons x Angstroem Tr[quadrupol] -14248.344102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001912 eV added-field ion interaction -13.489761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66405E+00 rms(broyden)= 0.66405E+00 rms(prec ) = 0.68803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8760 4.2638 2.4162 0.9957 0.9957 0.6081 0.6081 0.4710 0.4710 0.1052 0.3131 0.3131 0.2723 0.2095 0.2212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.16071009 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406551.85262493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.53847139 PAW double counting = 61437.86631271 -59812.79886100 entropy T*S EENTRO = -0.01528477 eigenvalues EBANDS = -2205.98574881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.28105028 eV energy without entropy = -404.26576551 energy(sigma->0) = -404.27595535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11444 total energy-change (2. order) :-0.2307961E+01 (-0.6964618E-01) number of electron 674.0000011 magnetization 25.4542869 augmentation part 200.0352684 magnetization 15.9157579 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.264623 electrons x Angstroem Tr[quadrupol] -14248.446555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002049 eV added-field ion interaction -13.174407 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61625E+00 rms(broyden)= 0.61625E+00 rms(prec ) = 0.64757E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0292 6.3895 2.2710 1.0947 1.0947 0.8951 0.6687 0.6687 0.5940 0.3508 0.3218 0.3218 0.1052 0.2569 0.2080 0.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.47592769 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406547.52857031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.81566786 PAW double counting = 61425.04538540 -59799.97421088 entropy T*S EENTRO = -0.00513292 eigenvalues EBANDS = -2211.22405349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.58901160 eV energy without entropy = -406.58387868 energy(sigma->0) = -406.58730063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13485 total energy-change (2. order) :-0.3929688E+01 (-0.2569611E+00) number of electron 674.0000011 magnetization 21.3631892 augmentation part 200.0125108 magnetization 14.3708833 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.271453 electrons x Angstroem Tr[quadrupol] -14248.498253 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002156 eV added-field ion interaction -13.514415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57397E+00 rms(broyden)= 0.57395E+00 rms(prec ) = 0.59361E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1409 8.3914 2.1829 1.3703 1.3703 0.9221 0.6673 0.6673 0.5951 0.1052 0.3887 0.3222 0.3222 0.2843 0.2617 0.2078 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.13581214 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406528.09521562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.64468692 PAW double counting = 61414.22789357 -59789.40311069 entropy T*S EENTRO = -0.02621057 eigenvalues EBANDS = -2230.80853061 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.51869981 eV energy without entropy = -410.49248924 energy(sigma->0) = -410.50996295 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11768 total energy-change (2. order) :-0.1966918E+01 (-0.6958629E-01) number of electron 674.0000011 magnetization 19.6307441 augmentation part 199.9924850 magnetization 14.7701132 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.227818 electrons x Angstroem Tr[quadrupol] -14248.484909 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001518 eV added-field ion interaction -9.302861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58408E+00 rms(broyden)= 0.58407E+00 rms(prec ) = 0.59117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1251 8.9746 2.1882 1.4340 1.4340 0.8835 0.6736 0.6736 0.6049 0.3913 0.3223 0.3223 0.1052 0.2601 0.2601 0.2084 0.2084 0.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.34800350 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406506.98823628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.73864232 PAW double counting = 61418.29958384 -59793.79901084 entropy T*S EENTRO = -0.02870722 eigenvalues EBANDS = -2255.86186853 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.48561818 eV energy without entropy = -412.45691096 energy(sigma->0) = -412.47604911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10490 total energy-change (2. order) :-0.1120754E+01 (-0.1133404E-01) number of electron 674.0000011 magnetization 18.7690802 augmentation part 200.0015269 magnetization 14.7324002 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.221770 electrons x Angstroem Tr[quadrupol] -14248.323659 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001439 eV added-field ion interaction -8.394230 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57421E+00 rms(broyden)= 0.57420E+00 rms(prec ) = 0.57861E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0660 9.0083 2.1910 1.4356 1.4356 0.8820 0.6742 0.6742 0.6055 0.3900 0.3221 0.3221 0.1052 0.2586 0.2586 0.2066 0.2035 0.1674 0.0474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.25671442 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406495.39676543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.58139100 PAW double counting = 61400.65350827 -59776.17021402 entropy T*S EENTRO = -0.02226269 eigenvalues EBANDS = -2268.31471897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.60637238 eV energy without entropy = -413.58410969 energy(sigma->0) = -413.59895148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10397 total energy-change (2. order) :-0.4220112E+00 (-0.3629463E-02) number of electron 674.0000011 magnetization 17.0356221 augmentation part 200.0080380 magnetization 13.3770683 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.222527 electrons x Angstroem Tr[quadrupol] -14248.205145 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001449 eV added-field ion interaction -8.422895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57012E+00 rms(broyden)= 0.57012E+00 rms(prec ) = 0.57513E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0738 9.3584 2.2036 1.4355 1.4355 0.9042 0.6756 0.6756 0.6067 0.4222 0.4222 0.3913 0.3222 0.3222 0.1052 0.2808 0.2622 0.2078 0.1962 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.22803950 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406489.87632653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.15668208 PAW double counting = 61383.55790180 -59759.00166120 entropy T*S EENTRO = -0.01885049 eigenvalues EBANDS = -2273.88014379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02838358 eV energy without entropy = -414.00953309 energy(sigma->0) = -414.02210008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11070 total energy-change (2. order) :-0.3134652E+00 (-0.5459418E-02) number of electron 674.0000011 magnetization 13.5605947 augmentation part 200.0057086 magnetization 10.6269663 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.219919 electrons x Angstroem Tr[quadrupol] -14248.042002 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001415 eV added-field ion interaction -8.324173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57131E+00 rms(broyden)= 0.57130E+00 rms(prec ) = 0.57722E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1481 10.5498 2.2046 1.4081 1.4081 0.9477 0.9477 0.9578 0.6689 0.6689 0.6159 0.4159 0.1052 0.3238 0.3238 0.2964 0.2964 0.2536 0.2078 0.1932 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.32679510 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406481.41451274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.82630314 PAW double counting = 61362.58852424 -59737.98073448 entropy T*S EENTRO = -0.00984979 eigenvalues EBANDS = -2282.48434933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.34184882 eV energy without entropy = -414.33199903 energy(sigma->0) = -414.33856556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12214 total energy-change (2. order) :-0.4850281E+00 (-0.1376336E-01) number of electron 674.0000011 magnetization 9.3826043 augmentation part 200.0104844 magnetization 7.4662983 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.200155 electrons x Angstroem Tr[quadrupol] -14247.745341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001172 eV added-field ion interaction -7.576061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50606E+00 rms(broyden)= 0.50606E+00 rms(prec ) = 0.51087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2567 12.6414 2.1616 1.6921 1.6921 1.1739 1.1739 0.8498 0.6718 0.6718 0.6004 0.5326 0.1052 0.3714 0.3222 0.3222 0.3308 0.2545 0.2545 0.2078 0.1937 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.07515040 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406465.51004984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.27891508 PAW double counting = 61342.67434520 -59718.14651748 entropy T*S EENTRO = 0.01038639 eigenvalues EBANDS = -2299.01508172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.82687693 eV energy without entropy = -414.83726332 energy(sigma->0) = -414.83033906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12030 total energy-change (2. order) :-0.4510233E+00 (-0.1067897E-01) number of electron 674.0000011 magnetization 7.2039770 augmentation part 200.0291970 magnetization 5.7871075 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.160368 electrons x Angstroem Tr[quadrupol] -14247.148122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000752 eV added-field ion interaction -4.634651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38426E+00 rms(broyden)= 0.38425E+00 rms(prec ) = 0.39629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 14.5319 2.0876 1.8127 1.8127 1.2771 1.2771 0.7075 0.7075 0.7134 0.6219 0.6219 0.4649 0.1052 0.3223 0.3223 0.3580 0.2889 0.2589 0.2371 0.2078 0.1936 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.01698017 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406439.01115736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65455498 PAW double counting = 61350.41527845 -59726.24059374 entropy T*S EENTRO = 0.01059477 eigenvalues EBANDS = -2327.92953252 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.27790021 eV energy without entropy = -415.28849498 energy(sigma->0) = -415.28143180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11331 total energy-change (2. order) :-0.2650816E+00 (-0.5153480E-02) number of electron 674.0000011 magnetization 6.3051536 augmentation part 200.0541271 magnetization 5.2553421 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.142753 electrons x Angstroem Tr[quadrupol] -14246.517296 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000596 eV added-field ion interaction -3.699675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35103E+00 rms(broyden)= 0.35103E+00 rms(prec ) = 0.36937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3839 16.3552 1.9814 1.8308 1.8308 1.4750 1.4750 0.8303 0.8303 0.7175 0.6450 0.6450 0.5192 0.3689 0.3225 0.3225 0.1052 0.3028 0.2650 0.2535 0.2078 0.1940 0.1836 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.95211214 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406414.17332561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.18295810 PAW double counting = 61392.65446404 -59769.02637171 entropy T*S EENTRO = 0.00787649 eigenvalues EBANDS = -2352.94667030 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.54298182 eV energy without entropy = -415.55085831 energy(sigma->0) = -415.54560731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10824 total energy-change (2. order) :-0.5092380E+00 (-0.4204959E-02) number of electron 674.0000011 magnetization 5.6927724 augmentation part 200.1000817 magnetization 4.7005879 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.133685 electrons x Angstroem Tr[quadrupol] -14245.787064 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000523 eV added-field ion interaction -2.268059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23986E+00 rms(broyden)= 0.23986E+00 rms(prec ) = 0.25710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5012 19.1737 2.0618 2.0618 1.7791 1.6929 1.6929 0.9213 0.9213 0.6521 0.6521 0.6792 0.5964 0.4609 0.1052 0.3716 0.3226 0.3226 0.3126 0.2572 0.2504 0.2077 0.1936 0.1671 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.38380142 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406384.08268218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.42514787 PAW double counting = 61460.38205369 -59837.50269823 entropy T*S EENTRO = 0.00720863 eigenvalues EBANDS = -2383.47102608 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.05221984 eV energy without entropy = -416.05942847 energy(sigma->0) = -416.05462272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10607 total energy-change (2. order) :-0.5452651E+00 (-0.3790232E-02) number of electron 674.0000011 magnetization 4.7445088 augmentation part 200.1602156 magnetization 3.7920576 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.112075 electrons x Angstroem Tr[quadrupol] -14244.949894 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000367 eV added-field ion interaction -0.898257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18325E+00 rms(broyden)= 0.18325E+00 rms(prec ) = 0.19529E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5487 20.8818 2.1801 2.1801 1.9217 1.9217 1.5187 0.9535 0.9535 0.6638 0.6638 0.6455 0.6455 0.5618 0.1052 0.3962 0.3226 0.3226 0.3308 0.3022 0.2585 0.2482 0.2077 0.1936 0.1672 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.75375913 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406351.95217638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.62408915 PAW double counting = 61521.99449667 -59899.89029961 entropy T*S EENTRO = 0.00691954 eigenvalues EBANDS = -2415.94024852 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.59748498 eV energy without entropy = -416.60440452 energy(sigma->0) = -416.59979149 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10365 total energy-change (2. order) :-0.3018149E+00 (-0.1854899E-02) number of electron 674.0000011 magnetization 3.8920390 augmentation part 200.1933215 magnetization 3.1135581 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.089675 electrons x Angstroem Tr[quadrupol] -14244.360227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000235 eV added-field ion interaction -0.451168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13851E+00 rms(broyden)= 0.13851E+00 rms(prec ) = 0.14499E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5453 21.6878 2.1484 2.1484 2.0480 2.0480 1.4845 0.9653 0.9653 0.6777 0.6777 0.6895 0.6895 0.5813 0.4403 0.1052 0.3226 0.3226 0.3551 0.3099 0.2649 0.2554 0.2489 0.2077 0.1936 0.1672 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.20097972 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406330.33012174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.15023187 PAW double counting = 61545.68143347 -59923.97424446 entropy T*S EENTRO = 0.00544101 eigenvalues EBANDS = -2437.43899475 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.89929984 eV energy without entropy = -416.90474085 energy(sigma->0) = -416.90111351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10404 total energy-change (2. order) :-0.1660087E+00 (-0.1140122E-02) number of electron 674.0000011 magnetization 3.0523600 augmentation part 200.2158291 magnetization 2.4560361 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.040048 electrons x Angstroem Tr[quadrupol] -14243.852831 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000047 eV added-field ion interaction -1.754817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11386E+00 rms(broyden)= 0.11386E+00 rms(prec ) = 0.12325E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5355 22.2871 2.4286 2.4286 1.8715 1.8715 1.4564 0.9718 0.9718 0.7827 0.7827 0.6654 0.6654 0.5824 0.4988 0.1052 0.3770 0.3226 0.3226 0.3223 0.3010 0.2578 0.2500 0.2077 0.1934 0.1934 0.1672 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.89751924 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406315.32133014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87545941 PAW double counting = 61556.44308833 -59934.96581048 entropy T*S EENTRO = 0.00353494 eigenvalues EBANDS = -2450.80374493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06530858 eV energy without entropy = -417.06884352 energy(sigma->0) = -417.06648689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10576 total energy-change (2. order) :-0.9174991E-01 (-0.8828755E-03) number of electron 674.0000011 magnetization 2.1012482 augmentation part 200.2331921 magnetization 1.6815731 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.014489 electrons x Angstroem Tr[quadrupol] -14243.478468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction -0.851056 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83389E-01 rms(broyden)= 0.83387E-01 rms(prec ) = 0.88363E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5203 22.6457 2.5836 2.5836 1.7859 1.7859 1.4568 1.0424 1.0424 0.8133 0.8133 0.6604 0.6604 0.5736 0.5736 0.4385 0.1052 0.3227 0.3227 0.3541 0.3081 0.2776 0.2576 0.2476 0.2078 0.1937 0.1672 0.1745 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.80132061 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406302.04168880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68681105 PAW double counting = 61568.00848256 -59946.75031849 entropy T*S EENTRO = 0.00140434 eigenvalues EBANDS = -2464.66904481 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15705849 eV energy without entropy = -417.15846284 energy(sigma->0) = -417.15752661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10900 total energy-change (2. order) :-0.1111060E+00 (-0.8677733E-03) number of electron 674.0000011 magnetization 1.5042840 augmentation part 200.2426956 magnetization 1.2862108 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.013159 electrons x Angstroem Tr[quadrupol] -14242.938286 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.851438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83066E-01 rms(broyden)= 0.83064E-01 rms(prec ) = 0.91051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5082 22.8991 2.6763 2.6763 1.6615 1.5704 1.5704 1.2150 1.2150 0.7540 0.7540 0.6631 0.6631 0.7286 0.6030 0.6030 0.1052 0.3891 0.3225 0.3225 0.3466 0.3093 0.2724 0.2573 0.2497 0.2077 0.1936 0.1730 0.1673 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.80094004 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406286.01160770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49694547 PAW double counting = 61573.70575232 -59952.57230797 entropy T*S EENTRO = -0.00067702 eigenvalues EBANDS = -2480.49318467 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26816449 eV energy without entropy = -417.26748746 energy(sigma->0) = -417.26793881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10896 total energy-change (2. order) :-0.6186951E-01 (-0.7133897E-03) number of electron 674.0000011 magnetization 0.6977512 augmentation part 200.2358908 magnetization 0.6011960 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.019002 electrons x Angstroem Tr[quadrupol] -14242.563997 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -1.229508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58295E-01 rms(broyden)= 0.58294E-01 rms(prec ) = 0.61825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5189 23.4930 2.8315 2.8315 2.0437 1.4308 1.4308 1.3200 1.0858 1.0858 0.7973 0.7973 0.6659 0.6659 0.5765 0.5765 0.4964 0.1052 0.3224 0.3224 0.3671 0.3337 0.3085 0.2644 0.2555 0.2490 0.2077 0.1936 0.1730 0.1672 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.42286460 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406276.06369521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.44089988 PAW double counting = 61556.68719393 -59935.32133483 entropy T*S EENTRO = -0.00062347 eigenvalues EBANDS = -2490.30131393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.33003399 eV energy without entropy = -417.32941052 energy(sigma->0) = -417.32982617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11262 total energy-change (2. order) :-0.9491758E-01 (-0.8812108E-03) number of electron 674.0000011 magnetization -0.1818131 augmentation part 200.2319217 magnetization -0.1164846 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.016956 electrons x Angstroem Tr[quadrupol] -14242.141823 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -1.046494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52831E-01 rms(broyden)= 0.52829E-01 rms(prec ) = 0.55006E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5351 24.1003 2.9583 2.9583 2.1106 1.5795 1.5795 1.6179 1.0609 1.0609 0.8319 0.8319 0.6654 0.6654 0.6377 0.5718 0.5718 0.1052 0.4007 0.3225 0.3225 0.3563 0.3043 0.3043 0.2572 0.2512 0.2512 0.2077 0.1936 0.1729 0.1673 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.60588083 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406262.89178302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33001223 PAW double counting = 61546.52393638 -59925.01204338 entropy T*S EENTRO = -0.00068764 eigenvalues EBANDS = -2503.78624202 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.42495158 eV energy without entropy = -417.42426393 energy(sigma->0) = -417.42472236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11645 total energy-change (2. order) :-0.9054386E-01 (-0.1142217E-02) number of electron 674.0000011 magnetization -0.4721196 augmentation part 200.2306961 magnetization -0.2421544 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.022515 electrons x Angstroem Tr[quadrupol] -14241.669951 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000015 eV added-field ion interaction -1.322434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67710E-01 rms(broyden)= 0.67709E-01 rms(prec ) = 0.71281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5271 24.3161 3.7205 2.3848 2.3848 1.5893 1.5893 1.6751 1.1386 1.1386 0.8427 0.8427 0.6640 0.6640 0.6379 0.5901 0.5901 0.4296 0.1052 0.3225 0.3225 0.3535 0.3360 0.3125 0.2669 0.2592 0.2495 0.2077 0.2311 0.1936 0.1728 0.1672 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.32993425 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406248.55019074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20734315 PAW double counting = 61546.36647496 -59924.81482428 entropy T*S EENTRO = -0.00021216 eigenvalues EBANDS = -2517.85999566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.51549544 eV energy without entropy = -417.51528328 energy(sigma->0) = -417.51542472 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11129 total energy-change (2. order) :-0.4572565E-01 (-0.4898717E-03) number of electron 674.0000011 magnetization -0.4637101 augmentation part 200.2301585 magnetization -0.1911093 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.031065 electrons x Angstroem Tr[quadrupol] -14241.450650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -1.731978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59921E-01 rms(broyden)= 0.59920E-01 rms(prec ) = 0.62184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5323 24.3707 4.6279 2.4684 2.4684 1.6167 1.5040 1.5040 1.3023 1.3023 0.8675 0.8675 0.6660 0.6660 0.6146 0.6146 0.5965 0.5482 0.1052 0.3876 0.3671 0.3225 0.3225 0.3115 0.2978 0.2591 0.2508 0.2508 0.2077 0.1936 0.1672 0.1679 0.1728 0.1755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.92037682 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406242.14980584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.15420275 PAW double counting = 61546.18302524 -59924.59554836 entropy T*S EENTRO = 0.00032854 eigenvalues EBANDS = -2523.87977530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56122109 eV energy without entropy = -417.56154963 energy(sigma->0) = -417.56133060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11604 total energy-change (2. order) :-0.7236304E-01 (-0.6557638E-03) number of electron 674.0000011 magnetization -0.2254780 augmentation part 200.2275141 magnetization 0.0188265 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.044930 electrons x Angstroem Tr[quadrupol] -14241.278807 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction -2.370944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45536E-01 rms(broyden)= 0.45536E-01 rms(prec ) = 0.46892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5249 24.2691 5.1545 2.6001 2.6001 1.5019 1.5019 1.5481 1.3682 1.3682 0.8962 0.8962 0.6687 0.6687 0.6565 0.6565 0.5638 0.5638 0.4573 0.1052 0.3225 0.3225 0.3731 0.3526 0.3090 0.2877 0.2584 0.2494 0.2494 0.2077 0.1936 0.1729 0.1678 0.1673 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.28138041 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406237.75712835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09744703 PAW double counting = 61543.43051030 -59921.75364476 entropy T*S EENTRO = 0.00027267 eigenvalues EBANDS = -2527.73839648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.63358412 eV energy without entropy = -417.63385680 energy(sigma->0) = -417.63367502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11711 total energy-change (2. order) :-0.5014974E-01 (-0.5608650E-03) number of electron 674.0000011 magnetization -0.1530367 augmentation part 200.2226520 magnetization 0.0094945 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.061388 electrons x Angstroem Tr[quadrupol] -14241.182593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000110 eV added-field ion interaction -3.056212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26566E-01 rms(broyden)= 0.26565E-01 rms(prec ) = 0.27108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5325 24.3252 5.8868 2.6337 2.6337 1.4930 1.4930 1.5390 1.4817 1.4817 0.9137 0.9137 0.7618 0.7618 0.6687 0.6687 0.5902 0.5742 0.5742 0.1052 0.3994 0.3684 0.3225 0.3225 0.3151 0.3087 0.2708 0.2580 0.2484 0.2484 0.2077 0.1936 0.1729 0.1672 0.1680 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.59606058 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406235.98614928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07625156 PAW double counting = 61540.16355173 -59918.38656721 entropy T*S EENTRO = 0.00001119 eigenvalues EBANDS = -2528.95286746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.68373386 eV energy without entropy = -417.68374505 energy(sigma->0) = -417.68373759 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11480 total energy-change (2. order) :-0.6130925E-01 (-0.4219008E-03) number of electron 674.0000011 magnetization -0.2117596 augmentation part 200.2210530 magnetization -0.0981223 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.077579 electrons x Angstroem Tr[quadrupol] -14241.075482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000176 eV added-field ion interaction -3.630858 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18958E-01 rms(broyden)= 0.18957E-01 rms(prec ) = 0.20475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5711 24.5481 7.2493 2.6909 2.6909 1.8438 1.8438 1.4901 1.4901 1.2471 0.9170 0.9170 0.8348 0.8348 0.6676 0.6676 0.6481 0.6481 0.5875 0.5275 0.1052 0.3863 0.3225 0.3225 0.3646 0.3093 0.3093 0.2681 0.2578 0.2494 0.2467 0.2077 0.1936 0.1729 0.1672 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.02134924 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406233.38358420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.02062468 PAW double counting = 61542.05281237 -59920.26934882 entropy T*S EENTRO = -0.00021144 eigenvalues EBANDS = -2530.99266000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.74504312 eV energy without entropy = -417.74483168 energy(sigma->0) = -417.74497264 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11633 total energy-change (2. order) :-0.6849642E-01 (-0.3517475E-03) number of electron 674.0000011 magnetization -0.1803137 augmentation part 200.2219908 magnetization -0.0792384 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.088137 electrons x Angstroem Tr[quadrupol] -14240.977468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000227 eV added-field ion interaction -3.862018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17699E-01 rms(broyden)= 0.17698E-01 rms(prec ) = 0.20161E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6057 24.6422 8.8921 2.8612 2.8612 1.8879 1.8879 1.5324 1.5324 1.1809 0.9783 0.9783 0.8069 0.7929 0.7929 0.6681 0.6681 0.6842 0.5833 0.5833 0.1052 0.4030 0.3225 0.3225 0.3654 0.3654 0.3086 0.3086 0.2668 0.2573 0.2492 0.2470 0.2077 0.1936 0.1729 0.1672 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.79013812 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406230.41044469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94676470 PAW double counting = 61544.19064317 -59922.43482156 entropy T*S EENTRO = -0.00021656 eigenvalues EBANDS = -2533.70157776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.81353954 eV energy without entropy = -417.81332298 energy(sigma->0) = -417.81346735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11830 total energy-change (2. order) :-0.9761371E-01 (-0.3378699E-03) number of electron 674.0000011 magnetization -0.0809972 augmentation part 200.2233482 magnetization -0.0120091 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.097770 electrons x Angstroem Tr[quadrupol] -14240.921859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000280 eV added-field ion interaction -3.992414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12820E-01 rms(broyden)= 0.12819E-01 rms(prec ) = 0.13333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6329 24.4880 10.4833 3.0026 3.0026 2.1996 1.5537 1.5537 1.4520 1.4520 1.0284 1.0284 1.0402 0.7848 0.7848 0.6684 0.6684 0.6220 0.6034 0.6034 0.5035 0.1052 0.3857 0.3707 0.3225 0.3225 0.3225 0.3100 0.2967 0.2657 0.2573 0.2495 0.2465 0.2077 0.1936 0.1729 0.1672 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.65968987 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406228.68792548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85214381 PAW double counting = 61545.49875457 -59923.75583547 entropy T*S EENTRO = -0.00020068 eigenvalues EBANDS = -2535.28375491 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.91115325 eV energy without entropy = -417.91095257 energy(sigma->0) = -417.91108636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11025 total energy-change (2. order) :-0.4449090E-01 (-0.8436486E-04) number of electron 674.0000011 magnetization -0.0357839 augmentation part 200.2238466 magnetization -0.0014080 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.105724 electrons x Angstroem Tr[quadrupol] -14240.945628 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000327 eV added-field ion interaction -3.686308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80212E-02 rms(broyden)= 0.80207E-02 rms(prec ) = 0.85308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6349 24.4084 11.3287 3.0892 3.0892 2.3821 1.5532 1.5532 1.5023 1.5023 1.0480 1.0480 1.0110 0.8146 0.8146 0.6680 0.6680 0.6192 0.6192 0.5965 0.5298 0.1052 0.4121 0.3931 0.3225 0.3225 0.3656 0.3099 0.3099 0.2806 0.2663 0.2573 0.2493 0.2467 0.2077 0.1936 0.1729 0.1672 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.96574852 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406228.74243937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81148766 PAW double counting = 61547.68755177 -59925.96933736 entropy T*S EENTRO = -0.00025128 eigenvalues EBANDS = -2535.51437914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.95564415 eV energy without entropy = -417.95539287 energy(sigma->0) = -417.95556039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10425 total energy-change (2. order) :-0.1023516E-01 (-0.2375253E-04) number of electron 674.0000011 magnetization -0.0193727 augmentation part 200.2252291 magnetization -0.0008741 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.110503 electrons x Angstroem Tr[quadrupol] -14240.962865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000357 eV added-field ion interaction -3.523244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47939E-02 rms(broyden)= 0.47935E-02 rms(prec ) = 0.54615E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6251 24.3696 11.6878 3.1022 3.1022 2.4225 1.5463 1.5463 1.6029 1.6029 1.0729 1.0364 1.0364 0.8273 0.8273 0.6684 0.6684 0.6644 0.6644 0.6181 0.5533 0.5533 0.1052 0.3225 0.3225 0.3902 0.3726 0.3447 0.3076 0.3076 0.2704 0.2600 0.2562 0.2498 0.2463 0.2077 0.1936 0.1729 0.1672 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.12878183 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406228.95227441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80020521 PAW double counting = 61549.44868293 -59927.75984170 entropy T*S EENTRO = -0.00031889 eigenvalues EBANDS = -2535.43708933 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96587931 eV energy without entropy = -417.96556042 energy(sigma->0) = -417.96577302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8811 total energy-change (2. order) :-0.1630331E-02 (-0.8170363E-05) number of electron 674.0000011 magnetization -0.0048711 augmentation part 200.2255399 magnetization 0.0076897 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.113078 electrons x Angstroem Tr[quadrupol] -14240.987960 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000374 eV added-field ion interaction -3.267969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34703E-02 rms(broyden)= 0.34700E-02 rms(prec ) = 0.39022E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6117 24.3446 11.8635 3.1129 3.1129 2.4377 1.7037 1.7037 1.5386 1.5386 1.2081 1.0502 1.0502 0.8456 0.8456 0.6683 0.6683 0.6930 0.6930 0.6740 0.5811 0.5811 0.1052 0.3907 0.3907 0.3225 0.3225 0.3616 0.3139 0.3139 0.2986 0.2077 0.2662 0.2575 0.2533 0.2470 0.2483 0.1936 0.1729 0.1672 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.38404058 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406229.34144439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79994696 PAW double counting = 61549.15505741 -59927.46995188 entropy T*S EENTRO = -0.00031644 eigenvalues EBANDS = -2535.30081694 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96750965 eV energy without entropy = -417.96719321 energy(sigma->0) = -417.96740417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8345 total energy-change (2. order) :-0.5844075E-03 (-0.5140904E-05) number of electron 674.0000011 magnetization 0.0079808 augmentation part 200.2255254 magnetization 0.0149013 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.115531 electrons x Angstroem Tr[quadrupol] -14241.016898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000390 eV added-field ion interaction -2.994176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23781E-02 rms(broyden)= 0.23778E-02 rms(prec ) = 0.25452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6012 24.3058 11.9382 3.1509 3.1509 2.4929 1.8293 1.8293 1.5328 1.5328 1.2846 1.0922 1.0922 0.8630 0.8630 0.6684 0.6684 0.7133 0.7133 0.7133 0.5968 0.5968 0.4769 0.1052 0.4008 0.3225 0.3225 0.3777 0.3628 0.3101 0.3101 0.2903 0.2077 0.1936 0.2664 0.2576 0.2460 0.2488 0.2488 0.1729 0.1672 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.65781709 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406229.92520460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80136375 PAW double counting = 61548.48375483 -59926.80025923 entropy T*S EENTRO = -0.00033519 eigenvalues EBANDS = -2534.99120575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96809405 eV energy without entropy = -417.96775886 energy(sigma->0) = -417.96798232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7313 total energy-change (2. order) :-0.3210820E-03 (-0.1842427E-05) number of electron 674.0000011 magnetization 0.0206845 augmentation part 200.2254439 magnetization 0.0234131 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.119563 electrons x Angstroem Tr[quadrupol] -14240.799577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000418 eV added-field ion interaction -7.379457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30917E-02 rms(broyden)= 0.30914E-02 rms(prec ) = 0.42642E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5856 24.2829 12.0040 3.0314 3.0314 2.5986 1.9788 1.9788 1.5369 1.5369 1.3266 1.1451 1.1451 0.8770 0.8770 0.7829 0.7829 0.6683 0.6683 0.6775 0.6074 0.6074 0.5419 0.1052 0.4109 0.3795 0.3795 0.3225 0.3225 0.3368 0.3066 0.3066 0.2853 0.2077 0.1936 0.2654 0.2574 0.2499 0.2457 0.2457 0.1729 0.1672 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.27250749 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406230.34750842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80167381 PAW double counting = 61548.56100586 -59926.88456889 entropy T*S EENTRO = -0.00035891 eigenvalues EBANDS = -2530.17714112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96841514 eV energy without entropy = -417.96805623 energy(sigma->0) = -417.96829550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7059 total energy-change (2. order) :-0.2619370E-03 (-0.1428356E-05) number of electron 674.0000011 magnetization 0.0171250 augmentation part 200.2251574 magnetization 0.0156796 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.123949 electrons x Angstroem Tr[quadrupol] -14240.711914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000449 eV added-field ion interaction -9.499196 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32628E-02 rms(broyden)= 0.32626E-02 rms(prec ) = 0.47710E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5775 24.3043 12.0514 2.9526 2.9526 2.6447 2.6447 1.5372 1.5372 1.5364 1.5364 1.2235 1.0703 1.0703 0.8527 0.8527 0.8657 0.6682 0.6682 0.6460 0.6460 0.5896 0.5896 0.5272 0.1052 0.3919 0.3919 0.3225 0.3225 0.3625 0.3223 0.3060 0.3060 0.2077 0.1936 0.2752 0.2646 0.2575 0.2490 0.2471 0.2436 0.1729 0.1672 0.1680 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.15273740 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406230.84574346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80353389 PAW double counting = 61548.10623367 -59926.42850448 entropy T*S EENTRO = -0.00035758 eigenvalues EBANDS = -2527.56255157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96867707 eV energy without entropy = -417.96831949 energy(sigma->0) = -417.96855788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6710 total energy-change (2. order) :-0.4391408E-03 (-0.7504308E-06) number of electron 674.0000011 magnetization 0.0093315 augmentation part 200.2252417 magnetization 0.0079309 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.125552 electrons x Angstroem Tr[quadrupol] -14240.661028 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000461 eV added-field ion interaction -10.745888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12880E-02 rms(broyden)= 0.12875E-02 rms(prec ) = 0.14843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6160 24.1953 12.0362 3.8129 2.4467 2.1804 2.1804 1.5134 1.5134 1.3615 1.3615 1.0641 0.8735 0.8735 0.7059 0.7059 0.6112 0.6112 0.5490 0.4918 0.4918 0.0848 0.4002 0.3893 0.3564 0.1728 0.1650 0.1673 0.1681 0.1937 0.2077 0.3197 0.3140 0.3062 0.2805 0.2727 0.2620 0.2560 0.2518 0.2437 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.90603400 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406231.10624013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80400408 PAW double counting = 61547.65557442 -59925.97622786 entropy T*S EENTRO = -0.00034797 eigenvalues EBANDS = -2526.05788780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96911621 eV energy without entropy = -417.96876825 energy(sigma->0) = -417.96900022 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6609 total energy-change (2. order) :-0.3418573E-03 (-0.6141812E-06) number of electron 674.0000011 magnetization 0.0049163 augmentation part 200.2254677 magnetization 0.0049679 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.126019 electrons x Angstroem Tr[quadrupol] -14240.645936 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000465 eV added-field ion interaction -11.161851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10168E-02 rms(broyden)= 0.10164E-02 rms(prec ) = 0.12146E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5936 24.1951 12.0213 3.8680 2.4954 2.1953 2.1953 1.5133 1.5133 1.5983 1.1774 1.1774 0.8717 0.8717 0.7107 0.7107 0.6015 0.6015 0.5176 0.5176 0.5670 0.0685 0.4290 0.3947 0.3644 0.3459 0.1729 0.1650 0.1674 0.1680 0.1938 0.2078 0.3222 0.3083 0.2962 0.2763 0.2763 0.2635 0.2566 0.2515 0.2433 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.49006786 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406231.27534511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80324401 PAW double counting = 61547.71659915 -59926.04169038 entropy T*S EENTRO = -0.00034642 eigenvalues EBANDS = -2525.46796222 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96945807 eV energy without entropy = -417.96911165 energy(sigma->0) = -417.96934260 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5063 total energy-change (2. order) :-0.1896647E-03 (-0.1710128E-06) number of electron 674.0000011 magnetization 0.0015257 augmentation part 200.2253871 magnetization 0.0026659 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.126212 electrons x Angstroem Tr[quadrupol] -14240.647298 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000466 eV added-field ion interaction -11.178916 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93074E-03 rms(broyden)= 0.93036E-03 rms(prec ) = 0.12290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5847 24.2221 11.9928 3.9444 2.6015 2.1256 2.0595 2.0595 1.5075 1.5075 1.1900 1.1900 0.8983 0.8983 0.7437 0.7437 0.6515 0.6515 0.5968 0.5968 0.5310 0.5310 0.0745 0.3965 0.3911 0.3529 0.1728 0.1650 0.1672 0.1681 0.1937 0.2077 0.3237 0.3207 0.3044 0.2799 0.2799 0.2657 0.2580 0.2431 0.2520 0.2520 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.47300157 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406231.42772586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80358437 PAW double counting = 61547.52181059 -59925.84610126 entropy T*S EENTRO = -0.00034793 eigenvalues EBANDS = -2525.29984425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96964774 eV energy without entropy = -417.96929981 energy(sigma->0) = -417.96953176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4590 total energy-change (2. order) :-0.2386122E-03 (-0.1006510E-06) number of electron 674.0000011 magnetization -0.0026746 augmentation part 200.2253010 magnetization -0.0007559 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.126477 electrons x Angstroem Tr[quadrupol] -14240.646756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000468 eV added-field ion interaction -11.202395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64707E-03 rms(broyden)= 0.64652E-03 rms(prec ) = 0.79950E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5840 24.2367 11.9624 4.1288 2.9724 2.3128 2.0645 2.0645 1.5064 1.5064 1.2768 1.2768 0.9453 0.9453 0.8021 0.8021 0.6413 0.6413 0.6230 0.6230 0.5265 0.5265 0.0746 0.4270 0.3964 0.3743 0.3604 0.1728 0.1650 0.1672 0.1681 0.1937 0.2077 0.3223 0.3175 0.3046 0.2789 0.2789 0.2655 0.2578 0.2430 0.2517 0.2517 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.44951975 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406231.56870249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80389323 PAW double counting = 61547.41922281 -59925.74318052 entropy T*S EENTRO = -0.00034460 eigenvalues EBANDS = -2525.13626956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.96988635 eV energy without entropy = -417.96954175 energy(sigma->0) = -417.96977148 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5176 total energy-change (2. order) :-0.3822518E-03 (-0.1727930E-06) number of electron 674.0000011 magnetization -0.0012247 augmentation part 200.2252339 magnetization 0.0013972 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.126567 electrons x Angstroem Tr[quadrupol] -14240.663577 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000469 eV added-field ion interaction -10.832722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54409E-03 rms(broyden)= 0.54344E-03 rms(prec ) = 0.61976E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5786 24.2371 11.9614 4.5102 3.1613 2.2043 2.0829 2.0829 1.5287 1.5287 1.3426 1.3426 0.9160 0.9160 0.9044 0.8559 0.6483 0.6483 0.6458 0.6458 0.5871 0.5279 0.5279 0.0763 0.4007 0.3961 0.3544 0.3544 0.1728 0.1650 0.1673 0.1682 0.1937 0.2077 0.3216 0.3088 0.3032 0.2769 0.2769 0.2642 0.2568 0.2427 0.2513 0.2476 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.81919269 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406231.72735984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80407576 PAW double counting = 61547.37191332 -59925.69610513 entropy T*S EENTRO = -0.00034763 eigenvalues EBANDS = -2525.34761283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97026860 eV energy without entropy = -417.96992097 energy(sigma->0) = -417.97015272 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4654 total energy-change (2. order) :-0.3075608E-03 (-0.2228693E-06) number of electron 674.0000011 magnetization -0.0001298 augmentation part 200.2251670 magnetization 0.0017171 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.126608 electrons x Angstroem Tr[quadrupol] -14240.699421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000469 eV added-field ion interaction -10.080741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41227E-03 rms(broyden)= 0.41143E-03 rms(prec ) = 0.49866E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5332 20.6030 11.7690 4.1335 2.8661 2.1725 2.1725 1.5496 1.5496 1.3514 1.3514 0.9060 0.8729 0.8729 0.7228 0.7228 0.6447 0.5539 0.5539 0.0632 0.5046 0.4002 0.4002 0.3837 0.1934 0.1726 0.1650 0.1682 0.1676 0.3435 0.3280 0.3059 0.3059 0.2868 0.2802 0.2362 0.2623 0.2432 0.2535 0.2468 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.57117313 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406231.87928157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80432784 PAW double counting = 61547.41385145 -59925.73871402 entropy T*S EENTRO = -0.00034666 eigenvalues EBANDS = -2525.94756138 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97057616 eV energy without entropy = -417.97022950 energy(sigma->0) = -417.97046061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3601 total energy-change (2. order) :-0.2110687E-03 (-0.7845313E-07) number of electron 674.0000011 magnetization -0.0006286 augmentation part 200.2251630 magnetization 0.0006750 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.126389 electrons x Angstroem Tr[quadrupol] -14240.734587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000467 eV added-field ion interaction -9.309088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45068E-03 rms(broyden)= 0.44991E-03 rms(prec ) = 0.59737E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5352 20.7275 11.7620 4.2033 3.4041 2.2092 2.2092 1.5361 1.5361 1.3711 1.3711 1.0620 0.8666 0.8666 0.7745 0.7745 0.6743 0.5801 0.5662 0.5662 0.0632 0.4189 0.4189 0.4005 0.3791 0.1934 0.1726 0.1650 0.1680 0.1678 0.3420 0.3237 0.3035 0.3035 0.2888 0.2812 0.2365 0.2626 0.2436 0.2534 0.2469 0.2500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.34282801 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406231.90364182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80414055 PAW double counting = 61547.48804114 -59925.81349279 entropy T*S EENTRO = -0.00034754 eigenvalues EBANDS = -2526.69428982 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97078723 eV energy without entropy = -417.97043969 energy(sigma->0) = -417.97067138 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3655 total energy-change (2. order) :-0.2282298E-03 (-0.6132546E-07) number of electron 674.0000011 magnetization -0.0008301 augmentation part 200.2251441 magnetization 0.0003124 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.126332 electrons x Angstroem Tr[quadrupol] -14240.769565 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000467 eV added-field ion interaction -8.551059 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29788E-03 rms(broyden)= 0.29671E-03 rms(prec ) = 0.34516E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5395 20.7074 11.7619 4.5736 3.7811 2.2360 2.2360 1.5257 1.5257 1.5448 1.3214 1.3214 0.8757 0.8757 0.8557 0.7225 0.6793 0.6793 0.5664 0.5664 0.0642 0.4900 0.4066 0.4066 0.3816 0.3700 0.1935 0.1726 0.1650 0.1678 0.1680 0.3306 0.3239 0.3029 0.3029 0.2817 0.2817 0.2378 0.2601 0.2429 0.2553 0.2465 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.10085681 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406231.96738907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80413916 PAW double counting = 61547.49072279 -59925.81638887 entropy T*S EENTRO = -0.00034840 eigenvalues EBANDS = -2527.38858292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97101546 eV energy without entropy = -417.97066706 energy(sigma->0) = -417.97089932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3818 total energy-change (2. order) :-0.1763828E-03 (-0.6392109E-07) number of electron 674.0000011 magnetization -0.0013908 augmentation part 200.2251294 magnetization -0.0004381 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.126277 electrons x Angstroem Tr[quadrupol] -14240.805077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000467 eV added-field ion interaction -7.793830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23261E-03 rms(broyden)= 0.23111E-03 rms(prec ) = 0.25132E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5474 20.6577 11.7621 5.3981 3.9154 2.2862 2.2862 1.7988 1.5365 1.5365 1.3592 1.3592 0.8801 0.8801 0.8759 0.7506 0.7149 0.7149 0.5759 0.5759 0.0648 0.5161 0.4346 0.3969 0.3969 0.3816 0.1934 0.1726 0.1650 0.1680 0.1677 0.3486 0.3239 0.3034 0.3034 0.2918 0.2771 0.2771 0.2378 0.2429 0.2600 0.2556 0.2465 0.2502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.85808666 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406232.01636110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80412460 PAW double counting = 61547.48752531 -59925.81329344 entropy T*S EENTRO = -0.00034967 eigenvalues EBANDS = -2528.09689925 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97119184 eV energy without entropy = -417.97084217 energy(sigma->0) = -417.97107528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3669 total energy-change (2. order) :-0.1427046E-03 (-0.6198959E-07) number of electron 674.0000011 magnetization -0.0015669 augmentation part 200.2251238 magnetization -0.0006883 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.126210 electrons x Angstroem Tr[quadrupol] -14240.840763 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000466 eV added-field ion interaction -7.036584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17588E-03 rms(broyden)= 0.17390E-03 rms(prec ) = 0.18698E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5611 20.6818 11.7374 6.4069 3.9674 2.4241 2.2639 1.8729 1.5406 1.5406 1.4169 1.4169 1.0183 0.8776 0.8776 0.8715 0.7178 0.6907 0.5792 0.5792 0.5806 0.0616 0.5108 0.4166 0.4166 0.3872 0.3795 0.1934 0.1726 0.1650 0.1680 0.1678 0.3371 0.3249 0.3038 0.3038 0.2793 0.2793 0.2376 0.2656 0.2606 0.2428 0.2552 0.2466 0.2501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.61533335 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406232.04424250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80405720 PAW double counting = 61547.47460273 -59925.80033928 entropy T*S EENTRO = -0.00035006 eigenvalues EBANDS = -2528.82637102 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97133455 eV energy without entropy = -417.97098449 energy(sigma->0) = -417.97121786 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3280 total energy-change (2. order) :-0.7282577E-04 (-0.3928125E-07) number of electron 674.0000011 magnetization -0.0016333 augmentation part 200.2251185 magnetization -0.0008688 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.126150 electrons x Angstroem Tr[quadrupol] -14240.877338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000466 eV added-field ion interaction -6.280431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14817E-03 rms(broyden)= 0.14582E-03 rms(prec ) = 0.15932E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2828 12.0257 6.3456 6.3456 3.5577 2.5498 2.1421 1.9320 1.4740 1.4740 1.1151 1.1151 0.8472 0.8472 0.7167 0.7137 0.7137 0.5685 0.5685 0.0677 0.4917 0.4917 0.1725 0.1679 0.1679 0.1649 0.4008 0.3944 0.3689 0.3318 0.3318 0.3221 0.3105 0.2871 0.2820 0.2421 0.2459 0.2479 0.2519 0.2630 0.2573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.37148650 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406232.05271518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80403279 PAW double counting = 61547.45832397 -59925.78393195 entropy T*S EENTRO = -0.00035112 eigenvalues EBANDS = -2529.57422743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97140737 eV energy without entropy = -417.97105625 energy(sigma->0) = -417.97129033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3281 total energy-change (2. order) :-0.3723345E-04 (-0.4186689E-07) number of electron 674.0000011 magnetization -0.0008010 augmentation part 200.2251173 magnetization -0.0001696 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.126146 electrons x Angstroem Tr[quadrupol] -14240.914510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000466 eV added-field ion interaction -5.527510 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11351E-03 rms(broyden)= 0.11042E-03 rms(prec ) = 0.12297E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2959 12.0484 7.6345 5.7332 3.6628 2.6167 2.1667 1.9516 1.6144 1.5000 1.1380 1.1380 0.9107 0.9107 0.7604 0.7604 0.6764 0.6764 0.5483 0.5483 0.0737 0.4593 0.4593 0.3991 0.1725 0.1649 0.1679 0.1679 0.3742 0.3505 0.3313 0.3190 0.3132 0.3090 0.2858 0.2814 0.2629 0.2421 0.2464 0.2464 0.2567 0.2521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.12440723 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406232.05755208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80401602 PAW double counting = 61547.43991011 -59925.76542199 entropy T*S EENTRO = -0.00034961 eigenvalues EBANDS = -2530.32242932 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97144461 eV energy without entropy = -417.97109499 energy(sigma->0) = -417.97132807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3011 total energy-change (2. order) :-0.2526459E-04 (-0.2971142E-07) number of electron 674.0000011 magnetization -0.0005287 augmentation part 200.2251029 magnetization -0.0001881 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.126181 electrons x Angstroem Tr[quadrupol] -14240.951836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000466 eV added-field ion interaction -4.776082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83707E-04 rms(broyden)= 0.79467E-04 rms(prec ) = 0.98200E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3073 12.1166 8.5817 5.4754 3.6434 2.7227 2.2109 2.0161 1.7968 1.4585 1.1435 1.1435 0.9812 0.9812 0.7938 0.7646 0.6976 0.6976 0.6133 0.5467 0.5467 0.0652 0.4656 0.4026 0.3850 0.1726 0.1675 0.1680 0.1649 0.3503 0.3354 0.3354 0.3208 0.3112 0.2841 0.2841 0.2385 0.2411 0.2470 0.2470 0.2651 0.2651 0.2565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.87583574 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406232.05687277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80402637 PAW double counting = 61547.44276885 -59925.76822810 entropy T*S EENTRO = -0.00035114 eigenvalues EBANDS = -2531.07462387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97146987 eV energy without entropy = -417.97111873 energy(sigma->0) = -417.97135282 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2777 total energy-change (2. order) :-0.1373109E-04 (-0.2054624E-07) number of electron 674.0000011 magnetization -0.0007916 augmentation part 200.2251025 magnetization -0.0005650 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.126195 electrons x Angstroem Tr[quadrupol] -14240.989584 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000466 eV added-field ion interaction -4.023575 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55632E-04 rms(broyden)= 0.49032E-04 rms(prec ) = 0.58102E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3220 12.2285 9.2624 5.5718 3.6388 2.8403 2.1452 2.1452 1.9153 1.4557 1.1412 1.1412 1.1810 0.8828 0.8828 0.7375 0.7175 0.7175 0.6158 0.6158 0.5485 0.5485 0.0662 0.4645 0.4008 0.3808 0.1726 0.1650 0.1679 0.1679 0.2135 0.3446 0.3375 0.3220 0.3110 0.3110 0.2968 0.2763 0.2426 0.2640 0.2476 0.2518 0.2518 0.2558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.62834256 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406232.05128094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80399943 PAW double counting = 61547.44670598 -59925.77217245 entropy T*S EENTRO = -0.00035026 eigenvalues EBANDS = -2531.83270295 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97148360 eV energy without entropy = -417.97113334 energy(sigma->0) = -417.97136685 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2763 total energy-change (2. order) :-0.1016531E-04 (-0.2119039E-07) number of electron 674.0000011 magnetization -0.0005323 augmentation part 200.2251116 magnetization -0.0002684 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.126192 electrons x Angstroem Tr[quadrupol] -14241.008303 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000466 eV added-field ion interaction -3.646969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53595E-04 rms(broyden)= 0.46707E-04 rms(prec ) = 0.52555E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3182 12.2690 9.5198 5.4353 3.7537 2.9477 2.2100 2.2100 1.9084 1.4902 1.1350 1.1350 1.2739 0.9037 0.9037 0.7566 0.7423 0.7139 0.7139 0.6100 0.5456 0.5456 0.0677 0.4592 0.4082 0.4082 0.1724 0.1676 0.1679 0.1650 0.3627 0.1998 0.3478 0.3385 0.3220 0.3106 0.3043 0.2938 0.2771 0.2636 0.2418 0.2422 0.2471 0.2559 0.2535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.00494812 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406232.03877278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80393410 PAW double counting = 61547.45394952 -59925.77945779 entropy T*S EENTRO = -0.00035043 eigenvalues EBANDS = -2532.22171956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97149377 eV energy without entropy = -417.97114334 energy(sigma->0) = -417.97137696 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2540 total energy-change (2. order) :-0.6862771E-05 (-0.1072200E-07) number of electron 674.0000011 magnetization -0.0005323 augmentation part 200.2251116 magnetization -0.0002684 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.126183 electrons x Angstroem Tr[quadrupol] -14240.988925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000466 eV added-field ion interaction -4.023183 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.62873447 Ewald energy TEWEN = 356317.85534173 -Hartree energ DENC = -406232.03192597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.80390572 PAW double counting = 61547.46256683 -59925.78808763 entropy T*S EENTRO = -0.00035047 eigenvalues EBANDS = -2531.85231863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.97150063 eV energy without entropy = -417.97115016 energy(sigma->0) = -417.97138381 -------------------------------------------------------------------------------------------------------- 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 -73.8327 2 -73.8356 3 -73.8457 4 -73.8518 5 -73.8178 6 -73.8173 7 -73.8252 8 -73.8223 9 -73.8593 10 -73.8313 11 -73.8499 12 -73.8302 13 -73.8433 14 -73.8481 15 -73.8500 16 -73.8300 17 -74.3617 18 -74.3629 19 -74.3451 20 -74.3336 21 -74.3659 22 -74.3606 23 -74.3444 24 -74.3607 25 -74.3310 26 -74.3571 27 -74.3549 28 -74.3624 29 -74.3690 30 -74.3705 31 -74.3653 32 -74.3315 33 -74.3619 34 -74.3507 35 -74.3609 36 -74.3617 37 -74.3623 38 -74.3514 39 -74.3559 40 -74.3651 41 -74.3341 42 -74.3483 43 -74.3449 44 -74.3334 45 -74.3259 46 -74.3517 47 -74.3739 48 -74.3528 49 -73.8416 50 -73.8593 51 -73.8632 52 -73.8698 53 -74.2027 54 -73.8178 55 -73.8510 56 -73.8655 57 -73.8717 58 -73.8476 59 -73.8513 60 -73.8391 61 -73.8679 62 -73.8380 63 -73.8153 64 -73.8641 65 -40.1216 66 -39.6933 67 -39.4921 68 -40.5724 69 -76.8431 70 -77.1287 71 -76.9377 72 -75.9509 73 -95.1033 E-fermi : -0.1934 XC(G=0): -5.1156 alpha+bet : -5.3898 Fermi energy: -0.1934391588 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 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1.00000 106 -4.5957 1.00000 107 -4.5928 1.00000 108 -4.5900 1.00000 109 -4.5871 1.00000 110 -4.5850 1.00000 111 -4.5794 1.00000 112 -4.5739 1.00000 113 -4.5077 1.00000 114 -4.4658 1.00000 115 -4.4622 1.00000 116 -4.4601 1.00000 117 -4.4560 1.00000 118 -4.4514 1.00000 119 -4.3418 1.00000 120 -4.1921 1.00000 121 -4.1868 1.00000 122 -4.1846 1.00000 123 -4.1771 1.00000 124 -4.1737 1.00000 125 -4.1670 1.00000 126 -4.1632 1.00000 127 -4.1582 1.00000 128 -4.1423 1.00000 129 -4.1067 1.00000 130 -4.0949 1.00000 131 -4.0756 1.00000 132 -4.0505 1.00000 133 -4.0289 1.00000 134 -4.0179 1.00000 135 -4.0165 1.00000 136 -4.0073 1.00000 137 -4.0059 1.00000 138 -3.9909 1.00000 139 -3.9008 1.00000 140 -3.8855 1.00000 141 -3.8785 1.00000 142 -3.8750 1.00000 143 -3.8743 1.00000 144 -3.8659 1.00000 145 -3.8464 1.00000 146 -3.8451 1.00000 147 -3.8352 1.00000 148 -3.8205 1.00000 149 -3.7348 1.00000 150 -3.7318 1.00000 151 -3.6904 1.00000 152 -3.6514 1.00000 153 -3.6463 1.00000 154 -3.6435 1.00000 155 -3.6408 1.00000 156 -3.6278 1.00000 157 -3.6083 1.00000 158 -3.5410 1.00000 159 -3.5262 1.00000 160 -3.5224 1.00000 161 -3.4047 1.00000 162 -3.3943 1.00000 163 -3.3899 1.00000 164 -3.3870 1.00000 165 -3.3812 1.00000 166 -3.3760 1.00000 167 -3.3096 1.00000 168 -3.2917 1.00000 169 -3.2894 1.00000 170 -3.2878 1.00000 171 -3.2772 1.00000 172 -3.2753 1.00000 173 -3.2694 1.00000 174 -3.2637 1.00000 175 -3.2218 1.00000 176 -3.2175 1.00000 177 -3.2168 1.00000 178 -3.2037 1.00000 179 -3.1962 1.00000 180 -3.1947 1.00000 181 -3.1911 1.00000 182 -3.1897 1.00000 183 -3.1886 1.00000 184 -3.1864 1.00000 185 -3.1829 1.00000 186 -3.1796 1.00000 187 -3.1779 1.00000 188 -3.1732 1.00000 189 -3.1659 1.00000 190 -3.1589 1.00000 191 -3.1520 1.00000 192 -3.1488 1.00000 193 -3.1447 1.00000 194 -3.1406 1.00000 195 -3.0698 1.00000 196 -3.0614 1.00000 197 -3.0541 1.00000 198 -3.0471 1.00000 199 -3.0466 1.00000 200 -3.0369 1.00000 201 -3.0126 1.00000 202 -3.0038 1.00000 203 -2.9939 1.00000 204 -2.9913 1.00000 205 -2.9822 1.00000 206 -2.9609 1.00000 207 -2.9303 1.00000 208 -2.8991 1.00000 209 -2.8925 1.00000 210 -2.8885 1.00000 211 -2.8757 1.00000 212 -2.8699 1.00000 213 -2.8597 1.00000 214 -2.8539 1.00000 215 -2.8185 1.00000 216 -2.7897 1.00000 217 -2.5745 1.00000 218 -2.4848 1.00000 219 -2.4754 1.00000 220 -2.4723 1.00000 221 -2.4708 1.00000 222 -2.4628 1.00000 223 -2.4605 1.00000 224 -2.4409 1.00000 225 -2.4245 1.00000 226 -2.4222 1.00000 227 -2.4171 1.00000 228 -2.4153 1.00000 229 -2.4077 1.00000 230 -2.3920 1.00000 231 -2.3575 1.00000 232 -2.3525 1.00000 233 -2.3453 1.00000 234 -2.2972 1.00000 235 -2.2846 1.00000 236 -2.2568 1.00000 237 -2.2156 1.00000 238 -2.2149 1.00000 239 -2.2037 1.00000 240 -2.2000 1.00000 241 -2.1960 1.00000 242 -2.1838 1.00000 243 -2.1350 1.00000 244 -2.1278 1.00000 245 -2.1255 1.00000 246 -2.1194 1.00000 247 -2.0660 1.00000 248 -2.0300 1.00000 249 -1.8477 1.00000 250 -1.8395 1.00000 251 -1.8378 1.00000 252 -1.8122 1.00000 253 -1.8105 1.00000 254 -1.8090 1.00000 255 -1.7820 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!!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.79357 E6 (eV) : -19.9933 E8 (eV) : -17.8003 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65238 1353.65238 1353.65238 Ewald 391755.22954391583.11839************ -253.75775 -157.98017 117.27511 Hartree402076.15351401911.24611************ -210.36366 -137.93316 83.97450 E(xc) -2991.14082 -2991.06924 -3009.35429 -0.14088 -0.12781 0.11129 Local ************************812621.09346 461.33985 301.36199 -195.25069 n-local 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-.182E+02 -.113E-05 -.358E-04 -.991E-04 ----------------------------------------------------------------------------------------------- -.331E+02 -.110E+02 0.232E+02 -.398E-12 0.234E-12 0.193E-10 0.331E+02 0.110E+02 -.232E+02 0.105E-03 -.315E-03 -.140E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96411 6.34929 0.04061 0.001978 0.002585 0.003559 9.58026 8.75201 0.03916 0.003179 0.000163 0.009962 8.19443 6.35199 0.06019 0.003760 -0.002000 0.007402 6.80859 8.75007 0.06113 0.001797 0.004359 0.004564 12.34858 3.94895 0.03467 0.000906 -0.000337 -0.003355 10.96599 1.54931 0.04199 -0.001064 0.003396 0.003285 9.58111 3.95017 0.04646 0.001764 -0.001090 0.003009 2.64986 1.54956 0.02965 -0.000574 0.002648 0.004021 15.12486 8.75087 0.06233 -0.001986 0.001755 0.002815 13.73695 6.35223 0.04631 -0.000688 -0.002018 0.005078 12.35013 8.75126 0.04706 0.000387 0.000079 0.003717 5.42423 6.35209 0.06119 -0.001150 -0.000279 0.003095 8.19538 1.54949 0.04482 0.001134 0.001372 0.007893 6.81116 3.95069 0.05617 -0.000688 0.000839 -0.001377 5.42255 1.54837 0.04530 0.001513 0.003744 -0.004311 4.03690 3.94929 0.04136 -0.001798 0.002468 -0.005597 12.34927 7.14517 2.33810 -0.002042 -0.004516 0.006175 10.96071 4.74179 2.34123 0.001519 -0.003652 -0.004406 9.57790 7.15000 2.34331 -0.002630 -0.004840 0.007899 13.73440 4.74427 2.32729 0.002872 -0.005374 0.006727 10.96369 9.54510 2.34325 0.000085 0.000398 -0.001643 4.03384 2.34280 2.33049 -0.001706 -0.000000 -0.001241 8.19531 9.54553 2.33779 -0.005222 -0.000916 0.004370 12.34513 2.33694 2.33053 0.002835 0.001857 0.002040 8.18891 4.74854 2.35646 -0.008515 -0.005081 0.006000 6.80193 7.14169 2.37332 -0.002827 -0.008231 0.002910 5.41999 4.74431 2.34998 -0.005575 -0.002834 0.009303 15.12476 7.14186 2.36154 -0.001794 -0.009784 0.001968 9.57948 2.33973 2.34275 -0.005876 -0.000094 0.006755 13.73405 9.54291 2.34693 -0.002444 -0.003361 0.004603 6.80750 2.34270 2.34292 -0.007139 -0.002579 0.001443 16.50854 9.53176 2.36078 -0.004303 -0.001506 0.001724 5.42191 3.12757 4.59389 -0.005348 0.000431 0.002798 4.02750 5.52899 4.60123 0.006246 0.000795 0.014908 2.62802 3.12900 4.57447 0.017050 0.001493 0.004244 12.33821 5.52989 4.58686 0.005362 -0.005968 -0.005069 6.81131 0.73962 4.60299 -0.006415 -0.012885 -0.003760 10.96120 7.93507 4.59995 -0.007148 -0.010343 -0.002407 4.02944 0.73699 4.59603 -0.008608 -0.013184 -0.010706 13.73159 7.94128 4.60405 -0.004146 -0.012299 -0.002246 9.57274 5.53288 4.60837 -0.008700 -0.012758 -0.007391 8.20035 3.13688 4.60551 -0.019849 -0.004101 -0.001779 6.79488 5.53309 4.63527 -0.009071 0.005773 0.023801 10.95462 3.13193 4.60912 -0.003060 -0.006926 -0.010821 8.19116 7.93892 4.61121 -0.007105 -0.012909 0.002142 1.25381 0.72892 4.60127 -0.007339 -0.005997 -0.007789 5.41746 7.91405 4.65837 -0.000691 -0.013863 0.003168 9.58098 0.73338 4.60556 -0.007228 -0.009393 -0.003841 6.81086 3.89089 6.90164 -0.012961 0.013421 0.003183 5.41433 1.51198 6.90033 -0.006286 -0.000203 -0.021751 4.00544 3.88524 6.84858 0.013738 0.011997 0.023427 8.19123 1.52194 6.91707 -0.018902 -0.011295 -0.005879 5.40783 6.30024 6.95201 -0.019394 0.003804 0.068120 15.10484 8.73922 6.91106 -0.002607 -0.010604 -0.014372 13.69792 6.32598 6.86589 0.008656 -0.014497 0.012224 12.33896 8.73039 6.90203 -0.005143 -0.015012 -0.010404 2.63510 1.51587 6.89668 0.004623 0.002513 -0.015738 12.33264 3.92244 6.90005 0.004055 -0.012471 -0.023464 10.95717 1.52688 6.91345 -0.007311 -0.014277 -0.010348 9.57311 3.92350 6.93920 -0.007327 -0.015189 -0.030091 9.57071 8.72395 6.90379 -0.009261 -0.012895 -0.010568 8.20109 6.32198 6.91606 -0.008865 -0.025582 0.042851 6.80887 8.73313 6.91930 -0.002744 -0.012063 -0.014022 10.95080 6.32646 6.90647 0.003765 -0.017484 -0.018760 8.75226 3.17356 9.23606 -0.040541 -0.020973 -0.030829 8.31735 5.66469 9.05162 -0.014672 0.048492 0.403553 5.60195 5.17066 9.48451 0.019660 0.074063 -0.001014 5.37142 6.73665 9.61324 -0.105473 -0.225542 -0.217479 8.33533 5.73469 10.08012 -0.004207 -0.106517 -0.165763 5.06644 5.94776 9.10948 0.166795 0.452276 0.351542 8.82230 3.26036 10.23322 -0.058923 0.039432 0.025795 6.46213 4.10127 10.33166 0.186589 -0.030538 -0.051339 7.83322 4.38937 10.83501 0.017079 0.044111 -0.382510 ----------------------------------------------------------------------------------- total drift: 0.000089 -0.000471 -0.001403 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.7650718742 eV energy without entropy= -455.7647214068 energy(sigma->0) = -455.76495505 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.791 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 7.835 18 0.365 0.272 7.195 7.832 19 0.365 0.272 7.198 7.835 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 0.365 0.272 7.201 7.837 33 0.366 0.273 7.198 7.837 34 0.366 0.274 7.198 7.838 35 0.366 0.273 7.198 7.837 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 7.215 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 0.241 7.164 7.761 54 0.374 0.212 7.210 7.797 55 0.374 0.212 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 7.792 59 0.375 0.215 7.202 7.792 60 0.378 0.219 7.209 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 1.123 0.620 0.328 2.071 66 1.100 0.615 0.306 2.021 67 1.114 0.709 0.331 2.155 68 1.161 0.605 0.342 2.108 69 0.151 0.632 0.000 0.783 70 0.147 0.639 0.000 0.786 71 0.150 0.634 0.000 0.784 72 0.152 0.629 0.000 0.782 73 0.518 0.671 0.099 1.288 -------------------------------------------------- tot 29.29 21.36 462.23 512.88 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): 5307.494 User time (sec): 4228.980 System time (sec): 1078.514 Elapsed time (sec): 5312.229 Maximum memory used (kb): 220000. Average memory used (kb): N/A Minor page faults: 328124 Major page faults: 0 Voluntary context switches: 3502