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 14:35:58 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 0.661 0.663 0.001- 3 2.77 2 2.77 10 2.77 7 2.77 11 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 1 2.77 15 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.80 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 6 2.77 16 2.77 8 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79 32 2.80 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 25 2.79 18 2.79 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 2 2.77 5 2.77 4 2.77 23 2.79 22 2.80 24 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 10 2.77 12 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.78 16 2.78 20 2.80 28 2.80 17 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 16 2.77 14 2.78 10 2.78 27 2.79 26 2.79 28 2.80 13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80 30 2.80 14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.78 25 2.79 31 2.80 15 0.411 0.163 0.001- 11 2.77 2 2.77 8 2.77 13 2.77 16 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 17 0.744 0.746 0.080- 19 2.77 40 2.77 21 2.77 36 2.77 38 2.77 30 2.77 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 24 2.77 29 2.77 17 2.77 19 2.77 44 2.78 5 2.79 7 2.79 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 17 2.77 21 2.77 38 2.77 23 2.77 18 2.77 26 2.78 25 2.78 1 2.79 3 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 30 2.77 17 2.77 19 2.77 37 2.77 39 2.77 23 2.77 31 2.77 38 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.75 35 2.77 27 2.77 23 2.77 31 2.77 21 2.77 39 2.77 24 2.77 20 2.77 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.75 24 2.77 22 2.77 21 2.77 19 2.77 39 2.77 32 2.78 26 2.78 46 2.78 4 2.79 8 2.79 2 2.80 24 0.995 0.246 0.080- 35 2.75 44 2.75 23 2.77 20 2.77 18 2.77 29 2.77 22 2.77 46 2.77 32 2.77 6 2.79 8 2.80 5 2.81 25 0.495 0.495 0.080- 43 2.74 41 2.76 42 2.77 18 2.77 29 2.77 31 2.77 27 2.78 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.74 45 2.76 32 2.77 28 2.77 27 2.77 47 2.77 19 2.78 25 2.78 23 2.78 4 2.79 3 2.79 12 2.79 27 0.244 0.496 0.079- 43 2.75 34 2.76 22 2.77 20 2.77 28 2.77 31 2.77 33 2.77 26 2.77 25 2.78 14 2.78 16 2.79 12 2.79 28 0.994 0.746 0.080- 34 2.75 32 2.77 40 2.77 17 2.77 30 2.77 26 2.77 20 2.77 27 2.77 47 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.74 44 2.76 30 2.77 32 2.77 31 2.77 25 2.77 18 2.77 24 2.77 48 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 31 2.77 37 2.77 21 2.77 29 2.77 17 2.77 28 2.77 32 2.77 48 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 33 2.75 42 2.76 30 2.77 22 2.77 21 2.77 29 2.77 25 2.77 27 2.77 37 2.78 13 2.79 15 2.80 14 2.80 32 0.995 0.996 0.080- 47 2.76 48 2.76 46 2.76 26 2.77 28 2.77 29 2.77 30 2.77 24 2.77 23 2.78 9 2.80 6 2.80 4 2.80 33 0.328 0.328 0.157- 22 2.75 49 2.75 31 2.75 39 2.76 37 2.77 27 2.77 35 2.78 34 2.78 51 2.78 43 2.78 42 2.79 50 2.83 34 0.077 0.578 0.157- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.78 40 2.78 33 2.78 47 2.78 53 2.78 43 2.78 51 2.80 55 2.81 35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 2.77 36 2.77 34 2.78 33 2.78 20 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 55 2.77 34 2.77 20 2.77 38 2.77 35 2.77 44 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.76 33 2.77 30 2.77 21 2.77 38 2.77 39 2.77 42 2.77 31 2.78 48 2.78 52 2.79 50 2.80 56 2.80 38 0.578 0.829 0.158- 41 2.77 37 2.77 17 2.77 19 2.77 40 2.77 21 2.77 45 2.77 36 2.77 39 2.77 61 2.80 56 2.80 64 2.81 39 0.328 0.079 0.158- 45 2.75 33 2.76 21 2.77 35 2.77 37 2.77 46 2.77 22 2.77 38 2.77 23 2.77 61 2.80 50 2.80 57 2.81 40 0.828 0.829 0.158- 30 2.76 37 2.76 48 2.76 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 62 2.75 36 2.76 19 2.76 25 2.76 38 2.77 43 2.78 42 2.78 44 2.78 60 2.79 45 2.80 64 2.82 42 0.580 0.328 0.157- 29 2.74 31 2.76 49 2.76 48 2.76 25 2.77 44 2.77 37 2.77 41 2.78 60 2.78 33 2.79 43 2.79 52 2.81 43 0.328 0.579 0.156- 25 2.74 26 2.74 27 2.75 47 2.77 41 2.78 49 2.78 34 2.78 53 2.78 33 2.78 62 2.79 42 2.79 45 2.79 44 0.829 0.327 0.158- 35 2.75 24 2.75 46 2.76 29 2.76 60 2.76 48 2.77 42 2.77 36 2.77 18 2.78 41 2.78 58 2.80 59 2.82 45 0.327 0.831 0.157- 62 2.75 23 2.75 46 2.75 39 2.75 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.80 61 2.82 63 2.82 46 0.078 0.079 0.158- 45 2.75 44 2.76 35 2.76 32 2.76 47 2.77 48 2.77 39 2.77 24 2.77 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 46 2.77 45 2.77 40 2.77 43 2.77 28 2.77 26 2.77 34 2.78 63 2.81 54 2.81 48 0.828 0.078 0.158- 42 2.76 47 2.76 32 2.76 40 2.76 44 2.77 46 2.77 30 2.77 37 2.78 29 2.78 52 2.79 59 2.80 54 2.80 49 0.412 0.410 0.234- 33 2.75 42 2.76 50 2.77 52 2.77 43 2.78 53 2.79 51 2.79 60 2.80 62 2.83 50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80 33 2.83 51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.78 55 2.79 49 2.79 34 2.80 53 2.80 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.79 48 2.79 37 2.79 42 2.81 53 0.161 0.662 0.235- 47 2.75 54 2.77 63 2.78 34 2.78 43 2.78 49 2.79 55 2.79 62 2.80 51 2.80 54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.909 0.663 0.235- 64 2.75 56 2.76 36 2.77 54 2.77 58 2.77 40 2.77 51 2.79 53 2.79 34 2.81 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.76 52 2.77 64 2.77 54 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 58 2.77 50 2.78 46 2.79 39 2.81 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.75 64 2.77 59 2.77 55 2.77 57 2.77 44 2.80 35 2.81 36 2.81 59 0.912 0.161 0.237- 63 2.76 60 2.76 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.82 60 0.664 0.411 0.235- 58 2.75 59 2.76 44 2.76 66 2.77 64 2.77 42 2.78 41 2.79 52 2.79 49 2.80 62 2.81 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.76 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.234- 66 2.14 61 2.74 45 2.75 64 2.75 41 2.75 63 2.76 43 2.79 53 2.80 60 2.81 49 2.83 63 0.161 0.913 0.237- 57 2.75 62 2.76 59 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.81 36 2.81 41 2.82 65 0.535 0.422 0.330- 69 1.02 71 1.55 66 1.66 73 1.96 66 0.465 0.570 0.301- 69 1.01 65 1.66 62 2.14 60 2.77 67 0.248 0.502 0.329- 70 0.97 68 1.56 68 0.107 0.642 0.327- 70 0.98 67 1.56 69 0.444 0.506 0.319- 66 1.01 65 1.02 70 0.153 0.544 0.318- 67 0.97 68 0.98 71 0.589 0.340 0.376- 65 1.55 72 0.348 0.457 0.402- 73 0.470 0.469 0.394- 65 1.96 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 : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660663740 0.662980370 0.000814670 0.411032530 0.912890950 0.000665870 0.410958960 0.663073420 0.000876500 0.160738160 0.912934590 0.001003650 0.910648850 0.412983240 0.000907500 0.911056500 0.162712350 0.001251310 0.660895260 0.412926600 0.000966350 0.160948050 0.163030880 0.000906080 0.910751190 0.912985500 0.001144840 0.910483130 0.663113150 0.000691970 0.660697330 0.912948710 0.000836190 0.160865430 0.663007510 0.000706890 0.660873360 0.162771960 0.001063160 0.411164470 0.412709180 0.000888960 0.410951190 0.162728010 0.000940490 0.160888200 0.412741510 0.000699350 0.744242350 0.745919090 0.079834680 0.744596220 0.495605410 0.079877230 0.494626280 0.745988760 0.079798500 0.994216970 0.495780780 0.079532170 0.494629100 0.995731590 0.080006240 0.244775180 0.245774750 0.079908100 0.244550860 0.996200140 0.079655320 0.994701010 0.245658790 0.080054420 0.494803010 0.495491000 0.079697620 0.244313750 0.745848740 0.079661040 0.244408760 0.495554780 0.079297040 0.994289630 0.745796750 0.079736880 0.744703590 0.245455360 0.080051060 0.744267790 0.995836270 0.080137960 0.494751420 0.245540270 0.079981790 0.994544810 0.995502900 0.080392870 0.328091370 0.327845360 0.157062600 0.077414420 0.578476760 0.156520510 0.077471870 0.328164100 0.157435470 0.827618850 0.578304000 0.157409800 0.577895230 0.078513720 0.157938840 0.578013340 0.828679630 0.157785630 0.327868110 0.078870800 0.157789860 0.827508040 0.829487960 0.157557300 0.578752600 0.578633140 0.157093710 0.579630650 0.327610910 0.157137570 0.328073900 0.579009370 0.156326540 0.829488900 0.327328060 0.157583180 0.326834000 0.831168330 0.156882150 0.077997660 0.078726940 0.157963500 0.077794870 0.829133850 0.157728030 0.828495110 0.078311920 0.158098010 0.411694030 0.410353830 0.234096920 0.411700380 0.160538850 0.237205530 0.159800230 0.410392500 0.235089430 0.662093920 0.160679410 0.236778240 0.160980130 0.662475530 0.234632640 0.911050100 0.911618550 0.237352010 0.909139550 0.662538170 0.235463010 0.661050880 0.911728750 0.237184340 0.161179730 0.160957120 0.237106040 0.911140600 0.411462820 0.237027500 0.911652840 0.161103370 0.237424630 0.663722060 0.411074270 0.235345950 0.411286830 0.912776790 0.237025470 0.411501860 0.665964610 0.233992550 0.161206340 0.912643680 0.237166020 0.661505750 0.662001280 0.237139190 0.535341670 0.421713020 0.330012390 0.464804600 0.569991200 0.300538580 0.248453250 0.502119790 0.328604870 0.106817210 0.641861760 0.327444010 0.444285040 0.505562350 0.319489630 0.153307970 0.543791720 0.318022750 0.589441060 0.340111880 0.375883920 0.348138550 0.456977310 0.401771030 0.469883640 0.469392730 0.393685330 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) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 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 0.01735833 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) 0.66066374 0.66298037 0.00081467 0.41103253 0.91289095 0.00066587 0.41095896 0.66307342 0.00087650 0.16073816 0.91293459 0.00100365 0.91064885 0.41298324 0.00090750 0.91105650 0.16271235 0.00125131 0.66089526 0.41292660 0.00096635 0.16094805 0.16303088 0.00090608 0.91075119 0.91298550 0.00114484 0.91048313 0.66311315 0.00069197 0.66069733 0.91294871 0.00083619 0.16086543 0.66300751 0.00070689 0.66087336 0.16277196 0.00106316 0.41116447 0.41270918 0.00088896 0.41095119 0.16272801 0.00094049 0.16088820 0.41274151 0.00069935 0.74424235 0.74591909 0.07983468 0.74459622 0.49560541 0.07987723 0.49462628 0.74598876 0.07979850 0.99421697 0.49578078 0.07953217 0.49462910 0.99573159 0.08000624 0.24477518 0.24577475 0.07990810 0.24455086 0.99620014 0.07965532 0.99470101 0.24565879 0.08005442 0.49480301 0.49549100 0.07969762 0.24431375 0.74584874 0.07966104 0.24440876 0.49555478 0.07929704 0.99428963 0.74579675 0.07973688 0.74470359 0.24545536 0.08005106 0.74426779 0.99583627 0.08013796 0.49475142 0.24554027 0.07998179 0.99454481 0.99550290 0.08039287 0.32809137 0.32784536 0.15706260 0.07741442 0.57847676 0.15652051 0.07747187 0.32816410 0.15743547 0.82761885 0.57830400 0.15740980 0.57789523 0.07851372 0.15793884 0.57801334 0.82867963 0.15778563 0.32786811 0.07887080 0.15778986 0.82750804 0.82948796 0.15755730 0.57875260 0.57863314 0.15709371 0.57963065 0.32761091 0.15713757 0.32807390 0.57900937 0.15632654 0.82948890 0.32732806 0.15758318 0.32683400 0.83116833 0.15688215 0.07799766 0.07872694 0.15796350 0.07779487 0.82913385 0.15772803 0.82849511 0.07831192 0.15809801 0.41169403 0.41035383 0.23409692 0.41170038 0.16053885 0.23720553 0.15980023 0.41039250 0.23508943 0.66209392 0.16067941 0.23677824 0.16098013 0.66247553 0.23463264 0.91105010 0.91161855 0.23735201 0.90913955 0.66253817 0.23546301 0.66105088 0.91172875 0.23718434 0.16117973 0.16095712 0.23710604 0.91114060 0.41146282 0.23702750 0.91165284 0.16110337 0.23742463 0.66372206 0.41107427 0.23534595 0.41128683 0.91277679 0.23702547 0.41150186 0.66596461 0.23399255 0.16120634 0.91264368 0.23716602 0.66150575 0.66200128 0.23713919 0.53534167 0.42171302 0.33001239 0.46480460 0.56999120 0.30053858 0.24845325 0.50211979 0.32860487 0.10681721 0.64186176 0.32744401 0.44428504 0.50556235 0.31948963 0.15330797 0.54379172 0.31802275 0.58944106 0.34011188 0.37588392 0.34813855 0.45697731 0.40177103 0.46988364 0.46939273 0.39368533 position of ions in cartesian coordinates (Angst): 10.99991025 6.36563018 0.02366813 9.61764083 8.76515572 0.01934513 8.23197437 6.36652360 0.02546444 6.84289432 8.76557473 0.02915845 12.38562353 3.96527363 0.02636506 11.00277913 1.56228856 0.03635357 9.61631670 3.96472980 0.02807480 2.68816820 1.56534694 0.02632381 15.15849532 8.76606355 0.03326036 13.77036867 6.36690507 0.02010340 12.38596946 8.76571031 0.02429334 5.45884727 6.36589077 0.02053686 8.22935435 1.56286091 0.03088736 6.84637138 3.96264223 0.02582643 5.45824884 1.56243892 0.02732350 4.07176285 3.96295265 0.02031780 12.38630445 7.16196932 2.31939000 11.00262659 4.75857340 2.32062618 9.61922248 7.16263826 2.31833888 13.77111881 4.76025723 2.31060136 11.00369044 9.56055315 2.32437423 4.07623757 2.35981522 2.32152303 8.23369562 9.56505195 2.31417916 12.38994676 2.35870182 2.32577398 8.23256025 4.75747489 2.31540808 6.84325652 7.16129386 2.31434534 5.45681803 4.75808728 2.30377026 15.15787522 7.16079467 2.31654868 9.61712288 2.35674858 2.32567636 13.77198970 9.56155823 2.32820102 6.84639909 2.35756385 2.32366390 16.54493774 9.55835737 2.33560677 5.45491002 3.14781917 4.56304734 4.06504242 5.55426569 4.54729831 2.67808384 3.15087956 4.57388011 12.38152554 5.55260693 4.57313433 6.84230292 0.75385234 4.58850422 11.00211904 7.95659766 4.58405310 4.07225693 0.75728086 4.58417599 13.77272254 7.96435887 4.57741956 9.62419511 5.55576718 4.56395116 8.24240098 3.14556809 4.56522540 6.84703128 5.55937957 4.54166302 11.01098622 3.14285230 4.57817144 8.23111502 7.98049301 4.55780483 1.30117098 0.75589958 4.58922065 5.45876528 7.96095887 4.58237968 9.61955983 0.75191475 4.59312849 6.83918579 3.94002725 6.80108013 5.45441953 1.54141962 6.89139274 4.04667902 3.94039854 6.82991493 8.23128663 1.54276921 6.87897894 5.45716993 6.36078294 6.81664408 15.15423168 8.75293873 6.89564834 13.75228516 6.36138438 6.84076833 12.38312645 8.75399682 6.89077712 2.67924103 1.54543565 6.88850232 12.38264715 3.95067526 6.88622054 11.00047140 1.54683988 6.89775813 9.63738885 3.94694458 6.83736746 9.61982738 8.76405961 6.88616157 8.25402061 6.39428347 6.79804793 6.84647234 8.76278155 6.89024488 11.00381799 6.35622941 6.88946541 8.27302379 4.04909293 9.58765586 8.31295898 5.47279128 8.73137059 5.53805168 4.82112146 9.54676401 4.74239971 6.16285908 9.51303823 7.72830263 4.85417533 9.28194430 4.71419179 5.22123602 9.23932790 8.42046649 3.26559661 10.92033444 6.39300750 4.38768429 11.67241742 7.81160727 4.50689140 11.43750833 -------------------------------------------------------------------------------------------------------- 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 4612 (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) : 0.4229458E+04 (-0.2538969E+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 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14410.060157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005085 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737795 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404406.64840564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24814008 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00522657 eigenvalues EBANDS = 2469.21089331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.45759296 eV energy without entropy = 4229.45236639 energy(sigma->0) = 4229.45585077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4333059E+04 (-0.3931801E+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 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14410.060157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005085 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737795 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404406.64840564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24814008 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00193035 eigenvalues EBANDS = -1863.84098555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.60144281 eV energy without entropy = -103.59951246 energy(sigma->0) = -103.60079936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3228185E+03 (-0.3020308E+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 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14410.060157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005085 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737795 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404406.64840564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24814008 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01117357 eigenvalues EBANDS = -2186.67262757 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.41998091 eV energy without entropy = -426.43115448 energy(sigma->0) = -426.42370543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10760 total energy-change (2. order) :-0.8545432E+01 (-0.8441263E+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 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14410.060157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005085 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737795 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404406.64840564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24814008 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01117305 eigenvalues EBANDS = -2195.21805860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.96541247 eV energy without entropy = -434.97658552 energy(sigma->0) = -434.96913682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11232 total energy-change (2. order) :-0.3023006E+00 (-0.3015173E+00) number of electron 674.0000009 magnetization 69.8706186 augmentation part 188.3142414 magnetization 53.6424139 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem Tr[quadrupol] -14410.060157 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99892E+01 rms(broyden)= 0.99889E+01 rms(prec ) = 0.10065E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65737795 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404406.64840564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24814008 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01128116 eigenvalues EBANDS = -2195.52046734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.26771309 eV energy without entropy = -435.27899426 energy(sigma->0) = -435.27147348 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9707 total energy-change (2. order) : 0.4679044E+02 (-0.1118443E+02) number of electron 674.0000010 magnetization 67.2174818 augmentation part 199.3844453 magnetization 50.3358378 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.868163 electrons x Angstroem Tr[quadrupol] -14396.661705 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022050 eV added-field ion interaction 7.353813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73534E+01 rms(broyden)= 0.73528E+01 rms(prec ) = 0.79151E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8951 0.8951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.98405579 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403564.59684568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.96051044 PAW double counting = 52096.94953564 -50389.05365953 entropy T*S EENTRO = 0.00741014 eigenvalues EBANDS = -2912.86071334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.47726956 eV energy without entropy = -388.48467969 energy(sigma->0) = -388.47973960 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11394 total energy-change (2. order) :-0.4323423E+03 (-0.4647644E+02) number of electron 674.0000009 magnetization 65.7246415 augmentation part 181.1459953 magnetization 46.4724593 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -6.529082 electrons x Angstroem Tr[quadrupol] -14402.202389 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.247133 eV added-field ion interaction -328.030539 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15549E+02 rms(broyden)= 0.15549E+02 rms(prec ) = 0.20827E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5901 1.0466 0.1336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1024.37462069 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404334.51060700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.32681026 PAW double counting = 55936.11855368 -54260.51994015 entropy T*S EENTRO = 0.00495102 eigenvalues EBANDS = -2198.74637524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -820.81954975 eV energy without entropy = -820.82450077 energy(sigma->0) = -820.82120009 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9996 total energy-change (2. order) : 0.3229775E+03 (-0.1106255E+02) number of electron 674.0000010 magnetization 62.8507064 augmentation part 195.4649389 magnetization 51.0382145 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 1.956343 electrons x Angstroem Tr[quadrupol] -14411.012906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.111969 eV added-field ion interaction 86.615471 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92139E+01 rms(broyden)= 0.92136E+01 rms(prec ) = 0.10294E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6169 1.3738 0.3149 0.1621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1440.15579396 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404117.06038086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.12479901 PAW double counting = 57925.78374301 -56274.58984162 entropy T*S EENTRO = -0.00621169 eigenvalues EBANDS = -2484.38240542 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -497.84206662 eV energy without entropy = -497.83585493 energy(sigma->0) = -497.83999606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10187 total energy-change (2. order) : 0.6158464E+02 (-0.6651437E+01) number of electron 674.0000010 magnetization 60.2395083 augmentation part 199.3030093 magnetization 50.2764896 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.796051 electrons x Angstroem Tr[quadrupol] -14389.248315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018539 eV added-field ion interaction -28.119134 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65403E+01 rms(broyden)= 0.65401E+01 rms(prec ) = 0.89732E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 1.6744 0.6730 0.3629 0.1185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.51461943 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403493.78512317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.80385715 PAW double counting = 60736.99660193 -59116.04151551 entropy T*S EENTRO = -0.01790627 eigenvalues EBANDS = -2905.86039861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.25742807 eV energy without entropy = -436.23952180 energy(sigma->0) = -436.25145932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10319 total energy-change (2. order) : 0.5876557E+02 (-0.3848551E+01) number of electron 674.0000010 magnetization 58.0178825 augmentation part 199.5965441 magnetization 42.0132888 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -2.364808 electrons x Angstroem Tr[quadrupol] -14423.640842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.163606 eV added-field ion interaction -62.365567 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30605E+01 rms(broyden)= 0.30603E+01 rms(prec ) = 0.44183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7111 1.6977 0.7027 0.7027 0.3315 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.12311873 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404266.51924846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 377.27665906 PAW double counting = 61063.30206517 -59435.47696919 entropy T*S EENTRO = -0.00161341 eigenvalues EBANDS = -2051.32830682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.49185793 eV energy without entropy = -377.49024452 energy(sigma->0) = -377.49132012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10480 total energy-change (2. order) :-0.9966819E+01 (-0.1921288E+01) number of electron 674.0000010 magnetization 56.3447184 augmentation part 200.5833881 magnetization 41.0878825 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.578582 electrons x Angstroem Tr[quadrupol] -14428.505898 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009794 eV added-field ion interaction -25.616260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46232E+01 rms(broyden)= 0.46228E+01 rms(prec ) = 0.61540E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7191 2.1561 0.7403 0.5022 0.5022 0.1212 0.2924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.02623911 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404301.40062982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85810401 PAW double counting = 61554.25273278 -59928.86655883 entropy T*S EENTRO = -0.00626512 eigenvalues EBANDS = -2058.45473601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.45867689 eV energy without entropy = -387.45241178 energy(sigma->0) = -387.45658852 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9933 total energy-change (2. order) : 0.1703199E+02 (-0.5168569E+00) number of electron 674.0000010 magnetization 55.2482376 augmentation part 200.7562388 magnetization 40.0546990 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.460206 electrons x Angstroem Tr[quadrupol] -14423.123691 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006196 eV added-field ion interaction -20.375236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22382E+01 rms(broyden)= 0.22381E+01 rms(prec ) = 0.26810E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6737 2.0670 0.5287 0.5287 0.5940 0.5940 0.1212 0.2820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.27086053 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404209.21768224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69040244 PAW double counting = 62361.65568927 -60745.46376772 entropy T*S EENTRO = -0.00909886 eigenvalues EBANDS = -2129.48552885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.42668844 eV energy without entropy = -370.41758958 energy(sigma->0) = -370.42365549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10128 total energy-change (2. order) : 0.3499544E+00 (-0.1562638E+00) number of electron 674.0000010 magnetization 54.1920567 augmentation part 200.9697785 magnetization 38.0044281 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.082689 electrons x Angstroem Tr[quadrupol] -14417.555233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000200 eV added-field ion interaction -2.427423 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14545E+01 rms(broyden)= 0.14545E+01 rms(prec ) = 0.16775E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6399 2.0657 0.6088 0.6088 0.5430 0.5430 0.1212 0.3595 0.2692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.22466973 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404085.50940862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93148822 PAW double counting = 62267.12322837 -60649.98556189 entropy T*S EENTRO = -0.01039416 eigenvalues EBANDS = -2270.98319268 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.07673405 eV energy without entropy = -370.06633988 energy(sigma->0) = -370.07326932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10307 total energy-change (2. order) :-0.4300971E+01 (-0.1403427E+00) number of electron 674.0000010 magnetization 51.6736005 augmentation part 200.9917512 magnetization 35.8904237 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.086189 electrons x Angstroem Tr[quadrupol] -14413.629554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000217 eV added-field ion interaction 2.787320 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12961E+01 rms(broyden)= 0.12961E+01 rms(prec ) = 0.13840E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6816 2.1422 0.8944 0.8944 0.5873 0.4830 0.4830 0.1212 0.2947 0.2343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.43939564 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404002.27300249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.48572319 PAW double counting = 62248.82751306 -60631.10540733 entropy T*S EENTRO = -0.01116938 eigenvalues EBANDS = -2360.87319447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.37770480 eV energy without entropy = -374.36653542 energy(sigma->0) = -374.37398167 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10840 total energy-change (2. order) :-0.8385393E+01 (-0.2149751E+00) number of electron 674.0000010 magnetization 49.2402170 augmentation part 201.0677447 magnetization 33.6199686 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.333650 electrons x Angstroem Tr[quadrupol] -14407.580101 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003257 eV added-field ion interaction 19.749525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14285E+01 rms(broyden)= 0.14284E+01 rms(prec ) = 0.17216E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7187 2.2566 1.0351 1.0351 0.7203 0.5532 0.5532 0.4312 0.1212 0.2702 0.2105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.39856115 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403886.84419188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.92316187 PAW double counting = 62402.50223181 -60785.35756708 entropy T*S EENTRO = -0.00743938 eigenvalues EBANDS = -2495.51029083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76309735 eV energy without entropy = -382.75565797 energy(sigma->0) = -382.76061756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10706 total energy-change (2. order) :-0.4198042E+01 (-0.1592375E+00) number of electron 674.0000010 magnetization 47.4214140 augmentation part 200.6663292 magnetization 32.3664687 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.468634 electrons x Angstroem Tr[quadrupol] -14406.557700 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006425 eV added-field ion interaction 19.350168 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14618E+01 rms(broyden)= 0.14618E+01 rms(prec ) = 0.18364E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7072 2.2094 0.9825 0.9825 0.9779 0.6073 0.6073 0.1212 0.4026 0.4026 0.2850 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.99603571 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403897.96567880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.93700716 PAW double counting = 62461.44085333 -60842.97218844 entropy T*S EENTRO = -0.00951881 eigenvalues EBANDS = -2487.52008607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.96113893 eV energy without entropy = -386.95162012 energy(sigma->0) = -386.95796600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10590 total energy-change (2. order) :-0.2252053E+01 (-0.1023479E+00) number of electron 674.0000010 magnetization 45.1558528 augmentation part 200.4051701 magnetization 29.9919360 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.408944 electrons x Angstroem Tr[quadrupol] -14407.439800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004893 eV added-field ion interaction 24.206373 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11665E+01 rms(broyden)= 0.11665E+01 rms(prec ) = 0.14766E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7247 2.0924 1.7613 0.7097 0.7097 0.8244 0.7423 0.5091 0.5091 0.1212 0.2844 0.2370 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.85377249 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403925.46355664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.42234051 PAW double counting = 62381.36659520 -60761.00262071 entropy T*S EENTRO = -0.00719018 eigenvalues EBANDS = -2467.51496935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.21319171 eV energy without entropy = -389.20600153 energy(sigma->0) = -389.21079498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11134 total energy-change (2. order) :-0.3396333E+01 (-0.1143220E+00) number of electron 674.0000010 magnetization 42.7192605 augmentation part 200.2905295 magnetization 28.5925703 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.452699 electrons x Angstroem Tr[quadrupol] -14407.609383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005996 eV added-field ion interaction 29.497702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82529E+00 rms(broyden)= 0.82526E+00 rms(prec ) = 0.97765E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7365 2.3873 1.7841 1.0447 0.7492 0.7492 0.7273 0.4963 0.4963 0.1212 0.3122 0.2569 0.2569 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.14399871 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403926.45548025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.80353725 PAW double counting = 62287.18119019 -60665.67037666 entropy T*S EENTRO = -0.00926565 eigenvalues EBANDS = -2473.73556561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.60952503 eV energy without entropy = -392.60025938 energy(sigma->0) = -392.60643648 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10913 total energy-change (2. order) :-0.3078605E+01 (-0.7614042E-01) number of electron 674.0000010 magnetization 41.0116419 augmentation part 200.3990761 magnetization 27.8913719 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.640472 electrons x Angstroem Tr[quadrupol] -14406.392136 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012001 eV added-field ion interaction 41.732926 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72364E+00 rms(broyden)= 0.72363E+00 rms(prec ) = 0.82368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7287 2.3968 1.9194 0.8038 0.8038 0.8775 0.8775 0.5078 0.5078 0.1212 0.3375 0.3375 0.2841 0.2320 0.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.37321736 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403888.45358817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.31544311 PAW double counting = 62276.63687192 -60655.67468729 entropy T*S EENTRO = -0.01186315 eigenvalues EBANDS = -2524.00596042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.68812966 eV energy without entropy = -395.67626651 energy(sigma->0) = -395.68417528 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10605 total energy-change (2. order) :-0.2455824E+01 (-0.3767346E-01) number of electron 674.0000010 magnetization 38.9479172 augmentation part 200.4912810 magnetization 26.5351036 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.725707 electrons x Angstroem Tr[quadrupol] -14405.470674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015407 eV added-field ion interaction 47.286832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71310E+00 rms(broyden)= 0.71309E+00 rms(prec ) = 0.80585E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7335 2.3960 2.0641 0.8973 0.8973 0.8558 0.8558 0.5342 0.5342 0.4316 0.4316 0.1212 0.2940 0.2578 0.2393 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.92371731 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403861.42173476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.34307295 PAW double counting = 62219.96989981 -60598.85115646 entropy T*S EENTRO = -0.01313151 eigenvalues EBANDS = -2557.22705796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.14395365 eV energy without entropy = -398.13082213 energy(sigma->0) = -398.13957647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11321 total energy-change (2. order) :-0.1922564E+01 (-0.4508523E-01) number of electron 674.0000010 magnetization 33.4704856 augmentation part 200.5242750 magnetization 21.8679252 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.797855 electrons x Angstroem Tr[quadrupol] -14404.609273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018623 eV added-field ion interaction 47.226904 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70014E+00 rms(broyden)= 0.70014E+00 rms(prec ) = 0.78504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8181 3.1219 2.1810 1.2846 1.2846 0.7535 0.7535 0.6460 0.6460 0.5288 0.5288 0.1212 0.3194 0.2737 0.2424 0.1939 0.2101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.86057284 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403842.98488680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.00686376 PAW double counting = 62149.85129811 -60528.28497561 entropy T*S EENTRO = -0.01293501 eigenvalues EBANDS = -2576.63489149 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.06651721 eV energy without entropy = -400.05358220 energy(sigma->0) = -400.06220554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13143 total energy-change (2. order) :-0.4003618E+01 (-0.2037298E+00) number of electron 674.0000010 magnetization 28.6357659 augmentation part 200.4417057 magnetization 18.7914002 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.871061 electrons x Angstroem Tr[quadrupol] -14403.993418 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022198 eV added-field ion interaction 51.560127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66305E+00 rms(broyden)= 0.66304E+00 rms(prec ) = 0.72224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8872 4.4046 2.1045 1.4382 1.4382 0.7591 0.7591 0.7040 0.7040 0.5219 0.5219 0.1212 0.3890 0.3055 0.2756 0.2418 0.1932 0.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1405.19022221 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403824.97695046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.24660146 PAW double counting = 61999.12562466 -60376.37870809 entropy T*S EENTRO = -0.01544921 eigenvalues EBANDS = -2601.39391261 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.07013506 eV energy without entropy = -404.05468585 energy(sigma->0) = -404.06498532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12580 total energy-change (2. order) :-0.3212141E+01 (-0.1315322E+00) number of electron 674.0000010 magnetization 24.6308737 augmentation part 200.2723843 magnetization 16.6384609 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.812160 electrons x Angstroem Tr[quadrupol] -14403.911183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019297 eV added-field ion interaction 33.534533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60992E+00 rms(broyden)= 0.60991E+00 rms(prec ) = 0.65374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9502 5.5966 2.2084 1.5682 1.5682 0.7850 0.7850 0.7238 0.7238 0.5267 0.5267 0.4591 0.1212 0.3050 0.3050 0.2701 0.2398 0.1936 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.16752893 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403836.69099626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.77411749 PAW double counting = 61912.70492909 -60289.32557390 entropy T*S EENTRO = -0.02219589 eigenvalues EBANDS = -2573.02252253 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.28227607 eV energy without entropy = -407.26008018 energy(sigma->0) = -407.27487744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12086 total energy-change (2. order) :-0.2518149E+01 (-0.8483431E-01) number of electron 674.0000010 magnetization 22.3868891 augmentation part 200.1431537 magnetization 16.2515555 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.630967 electrons x Angstroem Tr[quadrupol] -14405.463924 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011647 eV added-field ion interaction 27.935553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57942E+00 rms(broyden)= 0.57941E+00 rms(prec ) = 0.61257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9515 6.1702 2.2726 1.6155 1.6155 0.7956 0.7956 0.7241 0.7241 0.5284 0.5284 0.4009 0.1212 0.3252 0.3252 0.2665 0.2392 0.2392 0.1923 0.1988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1381.57619835 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403861.26011340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.71836231 PAW double counting = 61812.28588651 -60188.29102517 entropy T*S EENTRO = -0.02769403 eigenvalues EBANDS = -2543.93447708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.80042553 eV energy without entropy = -409.77273149 energy(sigma->0) = -409.79119418 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11109 total energy-change (2. order) :-0.1000373E+01 (-0.2047067E-01) number of electron 674.0000010 magnetization 22.0752293 augmentation part 200.0978946 magnetization 16.9920482 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.511305 electrons x Angstroem Tr[quadrupol] -14406.357710 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007648 eV added-field ion interaction 19.586508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56498E+00 rms(broyden)= 0.56498E+00 rms(prec ) = 0.59087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9094 6.2168 2.2775 1.6215 1.6215 0.7959 0.7959 0.7227 0.7227 0.5284 0.5284 0.3982 0.3112 0.3112 0.1212 0.2645 0.2289 0.2101 0.2101 0.1907 0.1102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.23115257 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403877.45587462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.85098476 PAW double counting = 61757.75587056 -60133.51081537 entropy T*S EENTRO = -0.02694541 eigenvalues EBANDS = -2519.77760758 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.80079809 eV energy without entropy = -410.77385268 energy(sigma->0) = -410.79181628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10870 total energy-change (2. order) :-0.2288286E+00 (-0.1854789E-02) number of electron 674.0000010 magnetization 22.0949798 augmentation part 200.0914935 magnetization 17.1753068 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.489668 electrons x Angstroem Tr[quadrupol] -14406.512110 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007015 eV added-field ion interaction 17.296684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56673E+00 rms(broyden)= 0.56673E+00 rms(prec ) = 0.59344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8945 6.1006 2.2580 1.6046 1.6046 0.7979 0.7979 0.4791 0.7288 0.7288 0.5289 0.5289 0.3737 0.3737 0.1212 0.3510 0.2753 0.2753 0.2447 0.2225 0.1942 0.1942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.94196199 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403880.28479755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.63193424 PAW double counting = 61753.09110366 -60128.83658030 entropy T*S EENTRO = -0.02633605 eigenvalues EBANDS = -2514.67934970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.02962671 eV energy without entropy = -411.00329066 energy(sigma->0) = -411.02084803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11485 total energy-change (2. order) : 0.3880048E-02 (-0.3377220E-03) number of electron 674.0000010 magnetization 21.9926471 augmentation part 200.0914044 magnetization 17.0631014 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.490550 electrons x Angstroem Tr[quadrupol] -14406.500096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007040 eV added-field ion interaction 17.327847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56639E+00 rms(broyden)= 0.56639E+00 rms(prec ) = 0.59319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8521 6.1211 2.2541 1.6059 1.6059 0.7970 0.7970 0.7268 0.7268 0.3797 0.5289 0.5289 0.1212 0.3614 0.3614 0.3582 0.2762 0.2762 0.2462 0.2266 0.1944 0.1944 0.0577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.97309992 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403880.12655555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.63575576 PAW double counting = 61753.40908294 -60129.15660768 entropy T*S EENTRO = -0.02635839 eigenvalues EBANDS = -2514.86660064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.02574666 eV energy without entropy = -410.99938827 energy(sigma->0) = -411.01696053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10359 total energy-change (2. order) :-0.2471059E-01 (-0.7397019E-04) number of electron 674.0000010 magnetization 21.2483635 augmentation part 200.0896123 magnetization 16.3590734 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.484995 electrons x Angstroem Tr[quadrupol] -14406.541167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006881 eV added-field ion interaction 17.131592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56624E+00 rms(broyden)= 0.56624E+00 rms(prec ) = 0.59360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8774 6.2098 2.2226 1.6154 1.6154 0.7706 0.7706 0.7932 0.7932 0.7302 0.7302 0.5287 0.5287 0.4068 0.4068 0.1212 0.3345 0.2801 0.2801 0.2420 0.2251 0.1907 0.1921 0.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.77700344 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403880.87368397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.61999837 PAW double counting = 61753.66668877 -60129.42623490 entropy T*S EENTRO = -0.02623600 eigenvalues EBANDS = -2513.92042993 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.05045725 eV energy without entropy = -411.02422125 energy(sigma->0) = -411.04171192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13177 total energy-change (2. order) :-0.1001574E+00 (-0.7356698E-03) number of electron 674.0000010 magnetization 20.7686990 augmentation part 200.0768593 magnetization 16.1842539 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.438356 electrons x Angstroem Tr[quadrupol] -14406.953161 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005622 eV added-field ion interaction 15.484175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55866E+00 rms(broyden)= 0.55866E+00 rms(prec ) = 0.58674E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8803 6.2806 2.2066 1.6199 1.6199 1.0649 1.0649 0.7940 0.7940 0.7317 0.7317 0.5287 0.5287 0.3759 0.3759 0.3611 0.1212 0.2893 0.2893 0.2616 0.2375 0.1933 0.1969 0.2294 0.2294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.13084612 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403888.43466199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.54924223 PAW double counting = 61754.52821832 -60130.39251386 entropy T*S EENTRO = -0.02540633 eigenvalues EBANDS = -2504.63877615 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.15061467 eV energy without entropy = -411.12520834 energy(sigma->0) = -411.14214589 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11472 total energy-change (2. order) :-0.3778900E-01 (-0.2347832E-03) number of electron 674.0000010 magnetization 19.9631590 augmentation part 200.0696727 magnetization 15.5971545 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.413355 electrons x Angstroem Tr[quadrupol] -14407.212963 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004999 eV added-field ion interaction 14.601050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55761E+00 rms(broyden)= 0.55761E+00 rms(prec ) = 0.58554E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8467 6.2242 2.2104 1.6206 1.6206 0.8156 0.8156 0.7924 0.7924 0.5630 0.7321 0.7321 0.5286 0.5286 0.3988 0.3988 0.1212 0.3535 0.2912 0.2912 0.2635 0.2381 0.1933 0.1972 0.2218 0.2218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.24834372 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403893.05242103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.51224950 PAW double counting = 61754.96423322 -60130.90611151 entropy T*S EENTRO = -0.02436404 eigenvalues EBANDS = -2499.06277053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.18840367 eV energy without entropy = -411.16403963 energy(sigma->0) = -411.18028232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12157 total energy-change (2. order) :-0.5147766E-01 (-0.4393809E-03) number of electron 674.0000010 magnetization 21.5030471 augmentation part 200.0618739 magnetization 17.5013027 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.379734 electrons x Angstroem Tr[quadrupol] -14407.592274 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004219 eV added-field ion interaction 13.413432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55602E+00 rms(broyden)= 0.55602E+00 rms(prec ) = 0.58239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9087 6.0926 2.6272 2.2169 1.6246 1.6246 0.9131 0.9131 0.7867 0.7867 0.7339 0.7339 0.5288 0.5288 0.4431 0.4431 0.3828 0.1212 0.2974 0.2974 0.2712 0.2384 0.2274 0.2274 0.1970 0.1933 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.06150564 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403899.49104494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.45661935 PAW double counting = 61751.26570943 -60127.30314933 entropy T*S EENTRO = -0.02264848 eigenvalues EBANDS = -2491.33930998 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.23988133 eV energy without entropy = -411.21723285 energy(sigma->0) = -411.23233183 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13924 total energy-change (2. order) : 0.1630678E-01 (-0.1182131E-02) number of electron 674.0000010 magnetization 26.5149602 augmentation part 200.0775466 magnetization 21.7805417 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.441889 electrons x Angstroem Tr[quadrupol] -14406.902198 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005713 eV added-field ion interaction 15.608952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55732E+00 rms(broyden)= 0.55732E+00 rms(prec ) = 0.58431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1033 7.6698 6.0347 2.1684 1.6737 1.6737 1.1386 1.1386 0.7936 0.7936 0.7353 0.7353 0.5287 0.5287 0.6008 0.6008 0.4400 0.1212 0.3086 0.2942 0.2942 0.2743 0.2395 0.2213 0.2213 0.1931 0.1983 0.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.25553175 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403887.75691535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.49296459 PAW double counting = 61759.27425263 -60135.14660784 entropy T*S EENTRO = -0.02628894 eigenvalues EBANDS = -2505.44894836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.22357455 eV energy without entropy = -411.19728560 energy(sigma->0) = -411.21481157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17376 total energy-change (2. order) : 0.2273378E+00 (-0.1281536E-01) number of electron 674.0000010 magnetization 30.3393194 augmentation part 200.1129261 magnetization 22.8440754 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.552392 electrons x Angstroem Tr[quadrupol] -14405.578273 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008927 eV added-field ion interaction 19.512294 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50313E+00 rms(broyden)= 0.50312E+00 rms(prec ) = 0.51509E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2143 10.6824 6.4351 2.1984 1.7108 1.7108 1.2339 1.2339 0.8013 0.8013 0.7703 0.7703 0.5277 0.5277 0.6119 0.5355 0.5355 0.1212 0.3641 0.3156 0.3156 0.2861 0.2750 0.2394 0.2189 0.2189 0.1931 0.1980 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.15565943 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403867.16577318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.94457592 PAW double counting = 61810.63284529 -60186.38966279 entropy T*S EENTRO = -0.02203021 eigenvalues EBANDS = -2530.28428821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.99623677 eV energy without entropy = -410.97420656 energy(sigma->0) = -410.98889337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17626 total energy-change (2. order) :-0.2465862E+00 (-0.1269085E-01) number of electron 674.0000010 magnetization 33.4572819 augmentation part 200.0945814 magnetization 24.2184125 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.497051 electrons x Angstroem Tr[quadrupol] -14405.668583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007228 eV added-field ion interaction 17.557457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51090E+00 rms(broyden)= 0.51089E+00 rms(prec ) = 0.51824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2455 12.3176 6.4241 2.2191 1.6890 1.6890 1.3360 1.3360 0.8041 0.8041 0.7603 0.7603 0.5278 0.5278 0.6155 0.6155 0.4988 0.3685 0.3685 0.1212 0.3018 0.2867 0.2802 0.2387 0.2272 0.2272 0.1931 0.1982 0.2175 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.20252136 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403871.27382892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.10698120 PAW double counting = 61840.94266379 -60216.69188623 entropy T*S EENTRO = -0.01252813 eigenvalues EBANDS = -2524.64918303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.24282297 eV energy without entropy = -411.23029483 energy(sigma->0) = -411.23864692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15944 total energy-change (2. order) : 0.1167319E+00 (-0.4490003E-02) number of electron 674.0000010 magnetization 26.5328082 augmentation part 200.1029594 magnetization 16.4720418 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.574758 electrons x Angstroem Tr[quadrupol] -14406.113548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009664 eV added-field ion interaction 40.880731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60374E+00 rms(broyden)= 0.60374E+00 rms(prec ) = 0.61416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1123 8.5433 6.8953 2.2454 1.6942 1.6942 1.2142 1.2142 0.6738 0.8020 0.8020 0.7760 0.7760 0.6907 0.5277 0.5277 0.5282 0.5282 0.4258 0.1212 0.3326 0.2956 0.2956 0.2781 0.2444 0.2411 0.2217 0.2217 0.1931 0.1981 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.52335953 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403861.77793427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.49227584 PAW double counting = 61861.33520076 -60237.16290331 entropy T*S EENTRO = -0.01044197 eigenvalues EBANDS = -2557.65808464 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.12609107 eV energy without entropy = -411.11564910 energy(sigma->0) = -411.12261041 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17348 total energy-change (2. order) :-0.7420192E+00 (-0.1506039E-01) number of electron 674.0000010 magnetization 17.9648048 augmentation part 200.0701877 magnetization 10.0510689 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.491820 electrons x Angstroem Tr[quadrupol] -14408.541952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007077 eV added-field ion interaction 43.786070 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51955E+00 rms(broyden)= 0.51954E+00 rms(prec ) = 0.57197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0393 7.6925 3.4675 3.4675 2.2462 1.6934 1.6934 1.1604 1.1604 0.8000 0.8000 0.7904 0.7904 0.6382 0.6382 0.5282 0.5282 0.4850 0.4850 0.4012 0.1212 0.3025 0.2972 0.2972 0.2708 0.2398 0.2197 0.2197 0.1931 0.1980 0.2267 0.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1397.43128597 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403897.84045978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.39698480 PAW double counting = 61790.02273527 -60165.60080313 entropy T*S EENTRO = -0.01534607 eigenvalues EBANDS = -2524.39494435 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.86811030 eV energy without entropy = -411.85276424 energy(sigma->0) = -411.86299495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17818 total energy-change (2. order) :-0.2159805E+00 (-0.2289726E-01) number of electron 674.0000010 magnetization 5.9841998 augmentation part 199.9709856 magnetization 2.4300551 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.193161 electrons x Angstroem Tr[quadrupol] -14410.654215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001092 eV added-field ion interaction 9.704713 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55179E+00 rms(broyden)= 0.55176E+00 rms(prec ) = 0.57249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1757 10.3429 4.4853 4.4853 2.3099 1.7787 1.7787 1.0143 1.0143 0.9609 0.9609 0.7946 0.7946 0.6912 0.6912 0.5283 0.5283 0.5209 0.5209 0.4318 0.1212 0.3044 0.3044 0.3016 0.2733 0.2545 0.2392 0.2203 0.2203 0.1980 0.1930 0.1937 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.35591436 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403947.58155253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.84237437 PAW double counting = 61720.84551481 -60096.66246876 entropy T*S EENTRO = -0.01932379 eigenvalues EBANDS = -2439.99698627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.08409082 eV energy without entropy = -412.06476702 energy(sigma->0) = -412.07764955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17918 total energy-change (2. order) :-0.7127345E+00 (-0.4145313E-01) number of electron 674.0000010 magnetization -4.9653088 augmentation part 199.9576281 magnetization -5.8571982 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.152764 electrons x Angstroem Tr[quadrupol] -14414.783412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000683 eV added-field ion interaction -4.484540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42253E+00 rms(broyden)= 0.42250E+00 rms(prec ) = 0.43741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2698 14.5828 4.3283 4.3283 2.2735 1.7578 1.7578 1.0637 1.0637 0.9358 0.9358 0.7989 0.7989 0.6790 0.6488 0.6488 0.5284 0.5284 0.4957 0.4957 0.1212 0.3151 0.3151 0.2784 0.2809 0.2809 0.2443 0.2428 0.2194 0.2194 0.1931 0.1980 0.1665 0.1770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.16706982 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404004.70529444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.05966672 PAW double counting = 61605.44036115 -59981.43622985 entropy T*S EENTRO = 0.00677433 eigenvalues EBANDS = -2368.46161000 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.79682529 eV energy without entropy = -412.80359962 energy(sigma->0) = -412.79908340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17866 total energy-change (2. order) :-0.3347794E+00 (-0.3227936E-01) number of electron 674.0000010 magnetization -3.6883990 augmentation part 200.0409754 magnetization -2.7168829 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.353426 electrons x Angstroem Tr[quadrupol] -14418.063030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003654 eV added-field ion interaction -9.320680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70477E+00 rms(broyden)= 0.70476E+00 rms(prec ) = 0.72921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2268 14.4471 4.1906 4.1906 2.1722 1.7206 1.7206 1.0680 1.0680 0.9556 0.9556 0.7955 0.7955 0.7081 0.6632 0.6632 0.5285 0.5285 0.4764 0.4764 0.1212 0.3093 0.3093 0.3066 0.3066 0.2943 0.2701 0.2499 0.2386 0.2209 0.2209 0.1931 0.1981 0.1662 0.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.32795781 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404041.74476275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.81688471 PAW double counting = 61515.60976177 -59891.77061498 entropy T*S EENTRO = -0.00888524 eigenvalues EBANDS = -2326.49438299 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.13160469 eV energy without entropy = -413.12271945 energy(sigma->0) = -413.12864294 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14572 total energy-change (2. order) : 0.5039595E+00 (-0.1473307E-02) number of electron 674.0000010 magnetization -0.5237808 augmentation part 200.0436545 magnetization 0.2021828 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.324526 electrons x Angstroem Tr[quadrupol] -14417.619855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003081 eV added-field ion interaction -7.590238 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62151E+00 rms(broyden)= 0.62151E+00 rms(prec ) = 0.64565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2621 15.9240 3.7075 3.7075 2.0385 1.9728 1.9728 1.3448 1.3448 0.9563 0.9563 0.7816 0.7816 0.8112 0.8112 0.7270 0.5275 0.5275 0.5325 0.5325 0.4745 0.4745 0.1212 0.3150 0.3150 0.2906 0.2906 0.2757 0.2440 0.2403 0.2202 0.2202 0.1931 0.1980 0.1663 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.05897346 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404034.98426240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.29900053 PAW double counting = 61560.70549256 -59937.28558115 entropy T*S EENTRO = 0.00429777 eigenvalues EBANDS = -2334.55800292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.62764517 eV energy without entropy = -412.63194293 energy(sigma->0) = -412.62907775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17449 total energy-change (2. order) :-0.1287416E+01 (-0.1021330E-01) number of electron 674.0000010 magnetization -0.8404388 augmentation part 200.0464098 magnetization -0.1460195 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.446444 electrons x Angstroem Tr[quadrupol] -14418.346480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005831 eV added-field ion interaction -10.441746 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42372E+00 rms(broyden)= 0.42372E+00 rms(prec ) = 0.47009E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3156 18.1444 3.8185 3.8185 2.0321 1.9587 1.9587 1.4292 1.4292 1.0595 1.0595 0.7791 0.7791 0.7859 0.7859 0.6944 0.5284 0.5284 0.5881 0.5881 0.4884 0.4884 0.3841 0.1212 0.3104 0.3009 0.3009 0.2782 0.2691 0.2424 0.2391 0.2203 0.2203 0.1931 0.1980 0.1663 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.20471569 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404039.72656810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.98074593 PAW double counting = 61654.46001825 -60032.07127864 entropy T*S EENTRO = 0.00748210 eigenvalues EBANDS = -2325.90261365 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.91506143 eV energy without entropy = -413.92254353 energy(sigma->0) = -413.91755546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16444 total energy-change (2. order) :-0.6049425E+00 (-0.4771334E-02) number of electron 674.0000010 magnetization -0.0443576 augmentation part 200.0705640 magnetization 0.6807118 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.521830 electrons x Angstroem Tr[quadrupol] -14419.240525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007966 eV added-field ion interaction -12.204946 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37068E+00 rms(broyden)= 0.37068E+00 rms(prec ) = 0.42157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3110 18.5975 3.8809 3.8809 2.0460 2.0460 1.9095 1.4254 1.4254 1.1282 1.1282 0.7794 0.7794 0.7738 0.7738 0.6945 0.6190 0.6190 0.5281 0.5281 0.4917 0.4917 0.3950 0.1212 0.3200 0.3200 0.3043 0.2815 0.2810 0.2810 0.2404 0.2430 0.2202 0.2202 0.1931 0.1980 0.1663 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.43937973 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404044.01010389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21833251 PAW double counting = 61665.20657954 -60043.15922026 entropy T*S EENTRO = 0.00682928 eigenvalues EBANDS = -2319.35423779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.52000389 eV energy without entropy = -414.52683318 energy(sigma->0) = -414.52228032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14721 total energy-change (2. order) :-0.4309867E+00 (-0.1650821E-02) number of electron 674.0000010 magnetization 1.1269869 augmentation part 200.0719792 magnetization 1.6525534 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.529070 electrons x Angstroem Tr[quadrupol] -14419.202885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008189 eV added-field ion interaction -12.374272 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30008E+00 rms(broyden)= 0.30008E+00 rms(prec ) = 0.34332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3153 19.1097 3.9583 3.9583 2.2204 2.2204 1.7436 1.3585 1.3585 1.2172 1.2172 0.8202 0.8202 0.7724 0.7724 0.6986 0.6747 0.6747 0.5276 0.5276 0.5102 0.5102 0.4271 0.4271 0.1212 0.3074 0.3027 0.3027 0.2856 0.2789 0.2409 0.2409 0.2202 0.2202 0.1931 0.1981 0.1999 0.1663 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.26983131 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404039.25840199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.68591087 PAW double counting = 61686.57255215 -60064.71334512 entropy T*S EENTRO = 0.00446970 eigenvalues EBANDS = -2323.64444454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95099064 eV energy without entropy = -414.95546034 energy(sigma->0) = -414.95248054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14848 total energy-change (2. order) :-0.4963878E+00 (-0.1771515E-02) number of electron 674.0000010 magnetization 1.4794310 augmentation part 200.0670294 magnetization 1.6604459 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.520501 electrons x Angstroem Tr[quadrupol] -14418.478044 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007926 eV added-field ion interaction -27.703702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23359E+00 rms(broyden)= 0.23359E+00 rms(prec ) = 0.26967E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 19.8835 3.9271 3.9271 2.3837 2.3837 1.6312 1.3079 1.3079 1.2714 1.2714 0.8606 0.8606 0.7734 0.7734 0.7551 0.7551 0.6583 0.5276 0.5276 0.5285 0.5285 0.4604 0.4604 0.1212 0.3176 0.3176 0.2940 0.2940 0.2783 0.2720 0.2400 0.2421 0.2203 0.2203 0.1931 0.1980 0.1663 0.1765 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.94066421 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404031.18405853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.08954070 PAW double counting = 61708.55930368 -60086.79371096 entropy T*S EENTRO = 0.00121934 eigenvalues EBANDS = -2316.19277388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44737845 eV energy without entropy = -415.44859779 energy(sigma->0) = -415.44778490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13836 total energy-change (2. order) :-0.2505496E+00 (-0.8308838E-03) number of electron 674.0000010 magnetization 1.4569340 augmentation part 200.0642318 magnetization 1.5046254 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.505095 electrons x Angstroem Tr[quadrupol] -14418.188907 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007464 eV added-field ion interaction -32.911816 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20616E+00 rms(broyden)= 0.20616E+00 rms(prec ) = 0.24335E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3129 20.2738 3.8888 3.8888 2.4168 2.4168 1.6003 1.3119 1.3119 1.3092 1.3092 0.8945 0.8945 0.8442 0.8442 0.7775 0.7775 0.5280 0.5280 0.5435 0.5435 0.5651 0.5342 0.4470 0.4027 0.1212 0.3018 0.3018 0.3027 0.2791 0.2670 0.2670 0.2439 0.2399 0.2202 0.2202 0.1931 0.1980 0.1761 0.1662 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.73301276 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404026.18575087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.77463910 PAW double counting = 61717.92011869 -60096.20800888 entropy T*S EENTRO = 0.00010045 eigenvalues EBANDS = -2315.86447630 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.69792807 eV energy without entropy = -415.69802851 energy(sigma->0) = -415.69796155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12844 total energy-change (2. order) :-0.4907323E-01 (-0.5344378E-03) number of electron 674.0000010 magnetization 1.0911129 augmentation part 200.0751772 magnetization 1.0930021 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.491137 electrons x Angstroem Tr[quadrupol] -14417.843552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007057 eV added-field ion interaction -34.933066 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16479E+00 rms(broyden)= 0.16479E+00 rms(prec ) = 0.19083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3181 20.8004 3.8129 3.8129 2.2373 2.2373 2.0433 1.3681 1.3681 1.3859 1.3859 0.9980 0.9980 0.8803 0.8803 0.7831 0.7831 0.5281 0.5281 0.5602 0.5602 0.5522 0.5522 0.5543 0.4243 0.1212 0.3481 0.3105 0.3023 0.3023 0.2800 0.2800 0.2203 0.2203 0.2449 0.2391 0.2402 0.1931 0.1980 0.1762 0.1663 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.71216952 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -404017.34200267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.64132291 PAW double counting = 61722.77474539 -60101.15132599 entropy T*S EENTRO = -0.00027165 eigenvalues EBANDS = -2322.51407579 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.74700129 eV energy without entropy = -415.74672964 energy(sigma->0) = -415.74691074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13902 total energy-change (2. order) :-0.1534428E+00 (-0.1025415E-02) number of electron 674.0000010 magnetization 0.9466129 augmentation part 200.1040417 magnetization 0.9719233 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.457772 electrons x Angstroem Tr[quadrupol] -14417.293208 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006131 eV added-field ion interaction -32.559941 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12439E+00 rms(broyden)= 0.12439E+00 rms(prec ) = 0.13925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3159 21.0858 3.7337 3.7337 2.3575 2.1563 2.1563 1.5498 1.5498 1.3997 1.3997 1.0388 1.0388 0.8636 0.8636 0.7838 0.7838 0.6185 0.6185 0.5279 0.5279 0.5688 0.5299 0.5299 0.4456 0.4456 0.1212 0.3156 0.3156 0.2985 0.2985 0.2757 0.2757 0.2203 0.2203 0.2443 0.2395 0.2372 0.1931 0.1980 0.1762 0.1663 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.08622110 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403996.85108353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.36413582 PAW double counting = 61721.85253615 -60100.26409876 entropy T*S EENTRO = -0.00089331 eigenvalues EBANDS = -2345.21969856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.90044411 eV energy without entropy = -415.89955080 energy(sigma->0) = -415.90014634 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13204 total energy-change (2. order) :-0.1329649E+00 (-0.6621778E-03) number of electron 674.0000010 magnetization 0.5914433 augmentation part 200.1211642 magnetization 0.6106486 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.414304 electrons x Angstroem Tr[quadrupol] -14416.779036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005022 eV added-field ion interaction -28.232010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10476E+00 rms(broyden)= 0.10476E+00 rms(prec ) = 0.11744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3298 21.5763 3.6145 3.6145 2.4661 2.4661 2.1646 1.8063 1.8063 1.3569 1.3569 1.0995 1.0995 0.8737 0.8737 0.7808 0.7808 0.7178 0.7178 0.5279 0.5279 0.5756 0.5756 0.5351 0.5351 0.4455 0.1212 0.3593 0.3022 0.3022 0.2999 0.2832 0.2832 0.2765 0.2203 0.2203 0.1931 0.1980 0.2430 0.2404 0.2336 0.1762 0.1663 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.41526136 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403977.91169513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.14626291 PAW double counting = 61728.87912660 -60107.31291507 entropy T*S EENTRO = -0.00123389 eigenvalues EBANDS = -2368.38065280 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.03340902 eV energy without entropy = -416.03217513 energy(sigma->0) = -416.03299773 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14147 total energy-change (2. order) :-0.9516966E-01 (-0.1126264E-02) number of electron 674.0000010 magnetization 0.2971899 augmentation part 200.1459852 magnetization 0.3527150 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.333014 electrons x Angstroem Tr[quadrupol] -14415.900295 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003244 eV added-field ion interaction -20.705450 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93484E-01 rms(broyden)= 0.93481E-01 rms(prec ) = 0.11297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3395 21.9563 3.5916 3.5916 2.8985 2.8985 2.0280 2.0280 1.3665 1.3665 1.4923 1.0600 1.0600 0.8857 0.8857 0.7798 0.7798 0.8375 0.8375 0.6715 0.5279 0.5279 0.5461 0.5461 0.5302 0.5302 0.4315 0.1212 0.3607 0.3035 0.3035 0.3029 0.2813 0.2813 0.2723 0.2203 0.2203 0.1931 0.1980 0.2421 0.2402 0.2332 0.1762 0.1663 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.94359843 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403947.59109145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.93837701 PAW double counting = 61751.56169620 -60130.14610823 entropy T*S EENTRO = -0.00178917 eigenvalues EBANDS = -2405.96569846 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12857868 eV energy without entropy = -416.12678951 energy(sigma->0) = -416.12798229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12905 total energy-change (2. order) :-0.5045203E-01 (-0.6096547E-03) number of electron 674.0000010 magnetization 0.5161736 augmentation part 200.1707567 magnetization 0.6238135 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.275632 electrons x Angstroem Tr[quadrupol] -14415.246388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002223 eV added-field ion interaction -12.203360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80189E-01 rms(broyden)= 0.80187E-01 rms(prec ) = 0.97669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3569 21.8245 3.3918 3.3918 3.4327 2.1379 1.9744 1.9744 1.2982 1.2982 1.1123 1.1123 0.8365 0.8365 0.7372 0.7372 0.7405 0.5057 0.5057 0.5534 0.5534 0.4968 0.4169 0.4169 0.1262 0.3388 0.3373 0.1775 0.1657 0.1663 0.1981 0.1926 0.2215 0.2215 0.2989 0.2788 0.2788 0.2737 0.2322 0.2407 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.44671034 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403923.16318477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.80554935 PAW double counting = 61765.00503635 -60143.72395326 entropy T*S EENTRO = -0.00152320 eigenvalues EBANDS = -2438.68010250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17903071 eV energy without entropy = -416.17750751 energy(sigma->0) = -416.17852297 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13584 total energy-change (2. order) :-0.1116218E+00 (-0.9439208E-03) number of electron 674.0000010 magnetization 0.0855794 augmentation part 200.1958184 magnetization 0.1315384 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.177840 electrons x Angstroem Tr[quadrupol] -14413.788238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000925 eV added-field ion interaction -6.812502 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61626E-01 rms(broyden)= 0.61622E-01 rms(prec ) = 0.72787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 22.5524 3.4293 3.4293 3.5267 2.3502 1.9826 1.9826 1.2880 1.2880 1.1106 1.1106 0.8435 0.8435 0.8252 0.8252 0.6690 0.6690 0.5113 0.5113 0.5385 0.5385 0.4742 0.4292 0.1264 0.3614 0.3356 0.1657 0.1662 0.1776 0.1925 0.1979 0.2217 0.2217 0.3075 0.2946 0.2832 0.2832 0.2679 0.2327 0.2433 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.83886528 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403888.56341143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.61311900 PAW double counting = 61783.38583295 -60162.19399905 entropy T*S EENTRO = -0.00175271 eigenvalues EBANDS = -2478.50174353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.29065251 eV energy without entropy = -416.28889980 energy(sigma->0) = -416.29006827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11836 total energy-change (2. order) :-0.7015847E-01 (-0.2795336E-03) number of electron 674.0000010 magnetization -0.1074858 augmentation part 200.2067225 magnetization 0.0171356 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.136117 electrons x Angstroem Tr[quadrupol] -14412.972419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000542 eV added-field ion interaction -3.995838 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49952E-01 rms(broyden)= 0.49951E-01 rms(prec ) = 0.55712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3655 22.8029 3.4340 3.4340 3.7219 2.6281 1.8685 1.8685 1.2940 1.2940 1.1146 1.1146 0.9370 0.9370 0.8246 0.8246 0.6964 0.6964 0.5091 0.5091 0.5633 0.5515 0.5515 0.4583 0.3898 0.3898 0.1267 0.3269 0.1657 0.1663 0.1771 0.2216 0.2216 0.1925 0.1978 0.2968 0.2968 0.2810 0.2810 0.2705 0.2434 0.2398 0.2327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.65591219 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403869.96246314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.50647693 PAW double counting = 61783.22758563 -60162.04281980 entropy T*S EENTRO = -0.00106913 eigenvalues EBANDS = -2499.87687064 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.36081098 eV energy without entropy = -416.35974185 energy(sigma->0) = -416.36045460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11156 total energy-change (2. order) :-0.2836175E-01 (-0.1728603E-03) number of electron 674.0000010 magnetization -0.1380405 augmentation part 200.2082138 magnetization 0.0072220 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.105728 electrons x Angstroem Tr[quadrupol] -14412.299694 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000327 eV added-field ion interaction -2.788285 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44395E-01 rms(broyden)= 0.44394E-01 rms(prec ) = 0.47136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3730 22.7788 4.2039 3.4367 3.4367 2.9505 1.8475 1.6025 1.6025 1.2901 1.2901 1.0884 1.0884 0.8475 0.8475 0.8089 0.8089 0.7182 0.7182 0.5113 0.5113 0.5527 0.5527 0.4855 0.3976 0.3976 0.1249 0.3328 0.3328 0.1657 0.1662 0.1775 0.2213 0.2213 0.1925 0.1978 0.2328 0.2406 0.2431 0.2998 0.2820 0.2820 0.2850 0.2669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.86368008 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403856.47587618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45556565 PAW double counting = 61782.91049627 -60161.69689487 entropy T*S EENTRO = -0.00087452 eigenvalues EBANDS = -2514.57770616 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.38917273 eV energy without entropy = -416.38829822 energy(sigma->0) = -416.38888123 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11480 total energy-change (2. order) :-0.4158091E-01 (-0.2081561E-03) number of electron 674.0000010 magnetization -0.1761133 augmentation part 200.2032013 magnetization -0.0514213 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.080794 electrons x Angstroem Tr[quadrupol] -14411.613734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000191 eV added-field ion interaction -2.130738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35187E-01 rms(broyden)= 0.35187E-01 rms(prec ) = 0.36703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3814 22.7351 4.9273 3.4384 3.4384 3.1591 1.8561 1.7416 1.7416 1.2848 1.2848 1.0969 1.0969 0.8651 0.8651 0.8770 0.8770 0.7013 0.7013 0.5191 0.5191 0.5552 0.5552 0.4911 0.4372 0.3929 0.3929 0.1221 0.3249 0.3249 0.1657 0.1662 0.1777 0.1925 0.1978 0.2210 0.2210 0.2992 0.2806 0.2806 0.2328 0.2410 0.2427 0.2627 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.52136378 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403844.38016768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40183177 PAW double counting = 61784.44749411 -60163.20633118 entropy T*S EENTRO = -0.00109682 eigenvalues EBANDS = -2527.34628460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43075364 eV energy without entropy = -416.42965682 energy(sigma->0) = -416.43038803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11194 total energy-change (2. order) :-0.3693120E-01 (-0.1355708E-03) number of electron 674.0000010 magnetization -0.2621535 augmentation part 200.1985656 magnetization -0.1496497 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.066957 electrons x Angstroem Tr[quadrupol] -14411.126748 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000131 eV added-field ion interaction -1.765808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26089E-01 rms(broyden)= 0.26089E-01 rms(prec ) = 0.26799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0874 10.3572 4.5084 3.5814 3.5814 1.9587 1.9587 1.7532 1.0723 1.0723 1.1261 1.1261 0.7939 0.7939 0.7724 0.7724 0.6476 0.6476 0.5825 0.5825 0.5914 0.4302 0.3921 0.1262 0.3377 0.3377 0.1660 0.1657 0.1780 0.3155 0.3039 0.3039 0.2984 0.1959 0.2204 0.2204 0.2196 0.2699 0.2330 0.2512 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.88635383 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403836.46861638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36159303 PAW double counting = 61785.60601967 -60164.36265543 entropy T*S EENTRO = -0.00121111 eigenvalues EBANDS = -2535.62160543 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46768484 eV energy without entropy = -416.46647373 energy(sigma->0) = -416.46728113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11392 total energy-change (2. order) :-0.3590064E-01 (-0.1426708E-03) number of electron 674.0000010 magnetization -0.1941073 augmentation part 200.1930285 magnetization -0.0806408 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.073444 electrons x Angstroem Tr[quadrupol] -14410.822346 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000158 eV added-field ion interaction -2.156033 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22351E-01 rms(broyden)= 0.22351E-01 rms(prec ) = 0.23496E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1235 11.8052 4.6587 3.6166 3.6166 1.9269 1.9269 1.8229 1.1266 1.1266 1.1414 1.0417 1.0417 0.7991 0.7991 0.8312 0.6377 0.6377 0.5877 0.5877 0.5752 0.5752 0.4299 0.1285 0.3591 0.3591 0.3237 0.3237 0.1659 0.1659 0.1779 0.1959 0.2204 0.2204 0.2195 0.2994 0.2994 0.2911 0.2330 0.2697 0.2476 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.49610163 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403833.23991319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.33334801 PAW double counting = 61785.67313470 -60164.46985067 entropy T*S EENTRO = -0.00116630 eigenvalues EBANDS = -2538.42767665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.50358548 eV energy without entropy = -416.50241918 energy(sigma->0) = -416.50319671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11003 total energy-change (2. order) :-0.2688563E-01 (-0.8220394E-04) number of electron 674.0000010 magnetization -0.0089563 augmentation part 200.1935501 magnetization 0.0774338 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.073317 electrons x Angstroem Tr[quadrupol] -14410.613322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000157 eV added-field ion interaction -2.371044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15751E-01 rms(broyden)= 0.15750E-01 rms(prec ) = 0.16720E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1439 12.1822 4.8446 3.7662 3.7662 1.9505 1.9505 1.7750 1.7750 1.1038 1.1038 1.0627 1.0627 0.8130 0.8130 0.8403 0.6570 0.6570 0.6799 0.5635 0.5635 0.5752 0.4300 0.1262 0.3951 0.3477 0.3477 0.3243 0.3243 0.1780 0.1660 0.1657 0.1959 0.2197 0.2197 0.2194 0.2951 0.2951 0.2911 0.2697 0.2331 0.2475 0.2475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.28109149 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403830.11875830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30363795 PAW double counting = 61787.14526606 -60165.96945259 entropy T*S EENTRO = -0.00122101 eigenvalues EBANDS = -2541.30347171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.53047111 eV energy without entropy = -416.52925010 energy(sigma->0) = -416.53006411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11335 total energy-change (2. order) :-0.3832275E-01 (-0.9457433E-04) number of electron 674.0000010 magnetization 0.1979631 augmentation part 200.1917069 magnetization 0.2285537 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.078132 electrons x Angstroem Tr[quadrupol] -14410.448816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction -2.759880 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11273E-01 rms(broyden)= 0.11272E-01 rms(prec ) = 0.12807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1583 11.7327 5.5360 3.8388 3.8388 2.2620 2.2620 1.8375 1.8375 1.1183 1.1183 1.1048 1.1048 0.7842 0.7842 0.8556 0.7337 0.6920 0.6920 0.5880 0.5880 0.5088 0.5088 0.4302 0.1272 0.3647 0.3617 0.1662 0.1654 0.1777 0.3233 0.3233 0.2978 0.2978 0.3117 0.1956 0.2192 0.2192 0.2194 0.2798 0.2331 0.2697 0.2483 0.2483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.89223345 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403828.40152198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26832954 PAW double counting = 61787.99682688 -60166.83468946 entropy T*S EENTRO = -0.00139782 eigenvalues EBANDS = -2542.62101146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56879387 eV energy without entropy = -416.56739605 energy(sigma->0) = -416.56832793 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11232 total energy-change (2. order) :-0.4099715E-01 (-0.7247921E-04) number of electron 674.0000010 magnetization 0.2500335 augmentation part 200.1893046 magnetization 0.2209231 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.083067 electrons x Angstroem Tr[quadrupol] -14410.352090 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000202 eV added-field ion interaction -3.182036 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10984E-01 rms(broyden)= 0.10983E-01 rms(prec ) = 0.11814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1670 11.3236 6.8312 3.6292 3.6292 2.4512 2.4512 1.8243 1.8243 1.1955 1.1955 1.1252 1.1252 0.7716 0.7716 0.8650 0.7834 0.7301 0.7301 0.6017 0.6017 0.5140 0.5140 0.1145 0.4283 0.4035 0.3933 0.3334 0.3291 0.3291 0.1662 0.1654 0.1757 0.3043 0.3043 0.1963 0.2176 0.2176 0.2186 0.2909 0.2789 0.2683 0.2331 0.2453 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.47005440 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403827.85397959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23175142 PAW double counting = 61788.00892423 -60166.84151543 entropy T*S EENTRO = -0.00148627 eigenvalues EBANDS = -2542.75597676 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.60979102 eV energy without entropy = -416.60830474 energy(sigma->0) = -416.60929559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.3533137E-01 (-0.4069572E-04) number of electron 674.0000010 magnetization 0.1269744 augmentation part 200.1890983 magnetization 0.0754371 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.086325 electrons x Angstroem Tr[quadrupol] -14410.305075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000218 eV added-field ion interaction -3.564405 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93696E-02 rms(broyden)= 0.93693E-02 rms(prec ) = 0.97452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1208 9.3277 5.7850 3.5572 3.5572 2.4121 2.3771 1.9894 1.0448 1.0448 1.1224 1.1224 0.7390 0.7390 0.8299 0.8299 0.6781 0.6781 0.5719 0.5719 0.5297 0.4792 0.1172 0.3924 0.3526 0.3526 0.1744 0.1654 0.1658 0.2150 0.2150 0.2158 0.3260 0.2960 0.2960 0.2945 0.2315 0.2685 0.2714 0.2467 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.08766912 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403827.66208449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19736583 PAW double counting = 61786.53517492 -60165.35344068 entropy T*S EENTRO = -0.00153658 eigenvalues EBANDS = -2542.58070750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64512239 eV energy without entropy = -416.64358581 energy(sigma->0) = -416.64461020 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10726 total energy-change (2. order) :-0.1616152E-01 (-0.2010459E-04) number of electron 674.0000010 magnetization 0.0660015 augmentation part 200.1910690 magnetization 0.0396115 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.089146 electrons x Angstroem Tr[quadrupol] -14410.309329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000232 eV added-field ion interaction -3.680905 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59889E-02 rms(broyden)= 0.59887E-02 rms(prec ) = 0.68732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1204 9.5692 5.9503 3.5938 3.5938 2.4288 2.4288 1.9350 1.5052 0.9957 0.9957 0.9071 0.9071 0.7537 0.7537 0.7579 0.7579 0.6693 0.5701 0.5701 0.5083 0.4796 0.4796 0.1163 0.3707 0.3707 0.3542 0.1756 0.1654 0.1658 0.3177 0.2970 0.2970 0.2156 0.2156 0.2154 0.2881 0.2315 0.2466 0.2466 0.2649 0.2706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.97115518 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403827.67747949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17993474 PAW double counting = 61785.34938581 -60164.16402143 entropy T*S EENTRO = -0.00153498 eigenvalues EBANDS = -2542.45116073 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66128391 eV energy without entropy = -416.65974894 energy(sigma->0) = -416.66077225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9223 total energy-change (2. order) :-0.7226468E-02 (-0.7226278E-05) number of electron 674.0000010 magnetization 0.0127141 augmentation part 200.1914594 magnetization 0.0003826 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.091746 electrons x Angstroem Tr[quadrupol] -14410.327829 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000246 eV added-field ion interaction -3.788233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41874E-02 rms(broyden)= 0.41872E-02 rms(prec ) = 0.51591E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1359 10.3279 5.7942 3.6259 3.6259 2.5376 2.4195 1.7756 1.7756 1.0033 1.0033 1.0950 1.0950 0.8254 0.8254 0.6938 0.6938 0.6271 0.6271 0.5863 0.5863 0.5469 0.4860 0.1142 0.3970 0.3563 0.3563 0.3459 0.1654 0.1658 0.1753 0.2967 0.2967 0.2146 0.2146 0.2150 0.2988 0.2305 0.2776 0.2693 0.2479 0.2479 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.86381376 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403828.11752725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17363793 PAW double counting = 61785.19848044 -60164.01509870 entropy T*S EENTRO = -0.00154260 eigenvalues EBANDS = -2541.90271094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66851038 eV energy without entropy = -416.66696778 energy(sigma->0) = -416.66799618 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8456 total energy-change (2. order) :-0.6654175E-02 (-0.6156827E-05) number of electron 674.0000010 magnetization -0.0198942 augmentation part 200.1915778 magnetization -0.0199157 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.095218 electrons x Angstroem Tr[quadrupol] -14410.340753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000265 eV added-field ion interaction -3.931616 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41656E-02 rms(broyden)= 0.41654E-02 rms(prec ) = 0.55247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1525 10.9227 5.9091 3.6462 3.6462 2.9379 2.4254 1.8037 1.3638 1.3638 1.0159 1.0159 1.1698 0.7404 0.7404 0.8313 0.8313 0.7739 0.7739 0.5480 0.5480 0.5252 0.5252 0.1139 0.4148 0.3794 0.3566 0.3566 0.3383 0.1752 0.1654 0.1658 0.2974 0.2974 0.2163 0.2163 0.2134 0.2922 0.2272 0.2732 0.2679 0.2393 0.2467 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.72041139 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403828.58523905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16905121 PAW double counting = 61785.60808877 -60164.43051498 entropy T*S EENTRO = -0.00152214 eigenvalues EBANDS = -2541.28787675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67516455 eV energy without entropy = -416.67364242 energy(sigma->0) = -416.67465718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8348 total energy-change (2. order) :-0.4560065E-02 (-0.5922031E-05) number of electron 674.0000010 magnetization -0.0125372 augmentation part 200.1913124 magnetization -0.0054587 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.098526 electrons x Angstroem Tr[quadrupol] -14410.369587 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000284 eV added-field ion interaction -4.068172 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21741E-02 rms(broyden)= 0.21737E-02 rms(prec ) = 0.24456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1736 11.4503 5.8495 3.6484 3.6484 3.3158 2.4372 1.7554 1.7554 1.6967 1.0040 1.0040 1.0590 1.0590 0.7366 0.7366 0.7814 0.7814 0.6775 0.6775 0.5517 0.5517 0.5254 0.5254 0.1074 0.3983 0.3631 0.3631 0.3423 0.1745 0.1654 0.1658 0.2162 0.2162 0.2093 0.2970 0.2970 0.3135 0.2872 0.2244 0.2651 0.2712 0.2390 0.2458 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.58383672 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403829.36848897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16647614 PAW double counting = 61785.77871455 -60164.60101383 entropy T*S EENTRO = -0.00151761 eigenvalues EBANDS = -2540.37016860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67972462 eV energy without entropy = -416.67820701 energy(sigma->0) = -416.67921875 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7978 total energy-change (2. order) :-0.2075634E-02 (-0.3985068E-05) number of electron 674.0000010 magnetization 0.0208673 augmentation part 200.1912422 magnetization 0.0252120 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.101745 electrons x Angstroem Tr[quadrupol] -14410.365197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000303 eV added-field ion interaction -4.808225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15319E-02 rms(broyden)= 0.15315E-02 rms(prec ) = 0.16946E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0747 10.1821 3.3248 3.3248 3.3407 2.6117 2.0276 2.0276 1.5183 0.9381 0.9381 1.0524 0.8271 0.8271 0.7876 0.7876 0.5005 0.5005 0.6585 0.5902 0.5902 0.5678 0.1053 0.4659 0.1654 0.1658 0.1777 0.1918 0.3723 0.3723 0.3499 0.2198 0.3090 0.3090 0.3059 0.2884 0.2636 0.2706 0.2386 0.2454 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.84376469 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403830.07956029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16612125 PAW double counting = 61785.69629194 -60164.51483360 entropy T*S EENTRO = -0.00152814 eigenvalues EBANDS = -2538.92449310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68180025 eV energy without entropy = -416.68027211 energy(sigma->0) = -416.68129087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7085 total energy-change (2. order) :-0.7594678E-03 (-0.1646065E-05) number of electron 674.0000010 magnetization 0.0009445 augmentation part 200.1909909 magnetization -0.0030238 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.103096 electrons x Angstroem Tr[quadrupol] -14410.357167 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000311 eV added-field ion interaction -5.179706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15401E-02 rms(broyden)= 0.15397E-02 rms(prec ) = 0.17750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0876 10.4508 3.3244 3.3244 3.6795 2.6218 2.0867 2.0867 1.6489 0.9436 0.9436 1.1267 0.8860 0.8860 0.8008 0.8008 0.7238 0.4950 0.4950 0.5950 0.5950 0.6025 0.5699 0.1085 0.4072 0.3603 0.3603 0.1654 0.1656 0.1772 0.1912 0.3138 0.3138 0.3149 0.2138 0.2926 0.2701 0.2701 0.2387 0.2435 0.2454 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.47227550 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403830.39836325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16632083 PAW double counting = 61785.83009254 -60164.64660723 entropy T*S EENTRO = -0.00153329 eigenvalues EBANDS = -2538.23718181 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68255972 eV energy without entropy = -416.68102643 energy(sigma->0) = -416.68204862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6490 total energy-change (2. order) :-0.5875875E-03 (-0.6989070E-06) number of electron 674.0000010 magnetization 0.0038347 augmentation part 200.1913588 magnetization 0.0035766 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.104909 electrons x Angstroem Tr[quadrupol] -14410.370428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000322 eV added-field ion interaction -5.583811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89258E-03 rms(broyden)= 0.89201E-03 rms(prec ) = 0.97494E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0914 10.7005 3.3031 3.3031 3.7346 2.6221 2.2287 2.2287 1.6193 0.9883 0.9883 1.1289 0.9352 0.9352 0.8342 0.8342 0.7586 0.4907 0.4907 0.6126 0.6126 0.5956 0.5570 0.1008 0.4428 0.4110 0.3610 0.3610 0.1656 0.1654 0.1770 0.1911 0.2074 0.3159 0.3159 0.3152 0.2931 0.2701 0.2701 0.2378 0.2412 0.2495 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.06815921 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403830.96002495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16597004 PAW double counting = 61785.44999057 -60164.26539404 entropy T*S EENTRO = -0.00153404 eigenvalues EBANDS = -2537.27275109 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68314731 eV energy without entropy = -416.68161327 energy(sigma->0) = -416.68263596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5462 total energy-change (2. order) :-0.3713206E-03 (-0.3644335E-06) number of electron 674.0000010 magnetization -0.0051655 augmentation part 200.1913024 magnetization -0.0061877 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.105799 electrons x Angstroem Tr[quadrupol] -14410.369459 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000327 eV added-field ion interaction -5.946830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85878E-03 rms(broyden)= 0.85822E-03 rms(prec ) = 0.90997E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0947 10.8423 3.3314 3.3314 3.7980 2.6315 2.3431 2.3431 1.4577 0.9501 0.9501 1.1482 1.1482 1.1189 0.8462 0.8462 0.7678 0.7239 0.4784 0.4784 0.5908 0.5908 0.5995 0.5631 0.1000 0.4085 0.3615 0.3615 0.1655 0.1656 0.1772 0.1919 0.1992 0.3259 0.3155 0.3155 0.3065 0.2879 0.2679 0.2699 0.2493 0.2453 0.2414 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.70513522 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403831.32211749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16611639 PAW double counting = 61785.43963883 -60164.25463519 entropy T*S EENTRO = -0.00153982 eigenvalues EBANDS = -2536.54855355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68351863 eV energy without entropy = -416.68197881 energy(sigma->0) = -416.68300536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4420 total energy-change (2. order) :-0.2265439E-03 (-0.1434767E-06) number of electron 674.0000010 magnetization -0.0086694 augmentation part 200.1913050 magnetization -0.0072894 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.106687 electrons x Angstroem Tr[quadrupol] -14410.365335 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000333 eV added-field ion interaction -6.315047 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74559E-03 rms(broyden)= 0.74495E-03 rms(prec ) = 0.84713E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1020 10.8700 3.3592 3.3592 4.1710 2.6339 2.2454 2.2454 1.9461 0.9410 0.9410 1.2386 1.1421 1.1421 0.8386 0.8386 0.8131 0.7605 0.4674 0.4674 0.5929 0.5929 0.5913 0.5913 0.5330 0.0942 0.4088 0.3619 0.3619 0.1651 0.1655 0.1777 0.1949 0.1949 0.3238 0.3143 0.3143 0.3017 0.2803 0.2700 0.2664 0.2371 0.2388 0.2448 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.33691214 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403831.62544395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16657824 PAW double counting = 61785.42692310 -60164.24332660 entropy T*S EENTRO = -0.00153548 eigenvalues EBANDS = -2535.87628961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68374517 eV energy without entropy = -416.68220969 energy(sigma->0) = -416.68323335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4530 total energy-change (2. order) :-0.1432432E-03 (-0.1132341E-06) number of electron 674.0000010 magnetization -0.0174112 augmentation part 200.1912107 magnetization -0.0151733 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.107529 electrons x Angstroem Tr[quadrupol] -14410.360979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000338 eV added-field ion interaction -6.685745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63407E-03 rms(broyden)= 0.63332E-03 rms(prec ) = 0.69606E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0540 10.2693 2.4587 2.4587 2.8857 2.8857 1.7936 1.7936 1.6446 1.6446 1.2295 0.9808 0.9808 0.6951 0.6951 0.8034 0.8034 0.7739 0.6431 0.6431 0.5473 0.5473 0.0994 0.4067 0.1657 0.1699 0.1763 0.1916 0.3671 0.3604 0.3598 0.2147 0.3240 0.3162 0.2969 0.2776 0.2717 0.2360 0.2534 0.2468 0.2494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.96620892 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403831.92726999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16720547 PAW double counting = 61785.37308458 -60164.19037857 entropy T*S EENTRO = -0.00153607 eigenvalues EBANDS = -2535.20363975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68388842 eV energy without entropy = -416.68235235 energy(sigma->0) = -416.68337639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5007 total energy-change (2. order) :-0.1280170E-03 (-0.1525098E-06) number of electron 674.0000010 magnetization -0.0052591 augmentation part 200.1911669 magnetization -0.0012161 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.108110 electrons x Angstroem Tr[quadrupol] -14410.349612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000342 eV added-field ion interaction -7.044375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75078E-03 rms(broyden)= 0.75014E-03 rms(prec ) = 0.77145E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0478 10.2279 2.9594 2.9594 2.4280 2.4280 2.0122 1.6572 1.6572 1.8284 1.2027 1.0015 1.0015 0.9106 0.7987 0.7987 0.6892 0.6892 0.6567 0.6567 0.5621 0.5358 0.0972 0.4055 0.4055 0.1657 0.1698 0.1758 0.1758 0.1985 0.3615 0.3582 0.3260 0.3174 0.3174 0.2971 0.2775 0.2355 0.2691 0.2503 0.2471 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.60757520 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403832.07393661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16752954 PAW double counting = 61785.30103860 -60164.11982489 entropy T*S EENTRO = -0.00153061 eigenvalues EBANDS = -2534.69730465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68401643 eV energy without entropy = -416.68248582 energy(sigma->0) = -416.68350623 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3362 total energy-change (2. order) :-0.3534248E-04 (-0.6013634E-07) number of electron 674.0000010 magnetization 0.0012126 augmentation part 200.1910957 magnetization 0.0024067 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.108299 electrons x Angstroem Tr[quadrupol] -14410.352626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000343 eV added-field ion interaction -7.056741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25857E-03 rms(broyden)= 0.25673E-03 rms(prec ) = 0.27831E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0606 10.1502 3.2041 3.2041 2.7532 2.7532 2.3380 1.7938 1.5926 1.5926 1.1832 0.9059 0.9059 0.9979 0.7080 0.7080 0.7848 0.7848 0.6708 0.6708 0.5945 0.4921 0.4921 0.0949 0.4319 0.3984 0.1657 0.1859 0.1698 0.1750 0.1750 0.3582 0.3582 0.3237 0.3237 0.2974 0.2824 0.2793 0.2347 0.2673 0.2503 0.2469 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.59520876 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403832.18797142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16785715 PAW double counting = 61785.31302253 -60164.13150976 entropy T*S EENTRO = -0.00153193 eigenvalues EBANDS = -2534.57156410 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68405178 eV energy without entropy = -416.68251985 energy(sigma->0) = -416.68354113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4774 total energy-change (2. order) :-0.1292123E-04 (-0.1140490E-06) number of electron 674.0000010 magnetization 0.0005072 augmentation part 200.1910693 magnetization 0.0003102 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.106947 electrons x Angstroem Tr[quadrupol] -14410.582149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000335 eV added-field ion interaction -2.501355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12202E-02 rms(broyden)= 0.12197E-02 rms(prec ) = 0.17919E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0542 10.1517 3.2813 3.2813 2.7261 2.7261 2.3378 1.8118 1.6088 1.6088 1.1833 1.0551 0.9149 0.9149 0.6882 0.6882 0.8006 0.8006 0.7084 0.7055 0.7055 0.0267 0.5426 0.4692 0.4692 0.4172 0.4004 0.1656 0.1698 0.1854 0.1779 0.1734 0.3577 0.3369 0.3251 0.3144 0.2966 0.2350 0.2829 0.2785 0.2676 0.2494 0.2451 0.2469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.15060310 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403832.26323974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16800360 PAW double counting = 61785.28295549 -60164.10111153 entropy T*S EENTRO = -0.00153213 eigenvalues EBANDS = -2539.05218047 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68406470 eV energy without entropy = -416.68253256 energy(sigma->0) = -416.68355399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2348 total energy-change (2. order) :-0.2726549E-05 (-0.5487443E-08) number of electron 674.0000010 magnetization 0.0005072 augmentation part 200.1910693 magnetization 0.0003102 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.106352 electrons x Angstroem Tr[quadrupol] -14410.694018 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000331 eV added-field ion interaction -0.266227 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.38573441 Ewald energy TEWEN = 353925.18180367 -Hartree energ DENC = -403832.23277458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16790029 PAW double counting = 61785.26477880 -60164.08282301 entropy T*S EENTRO = -0.00153142 eigenvalues EBANDS = -2541.31778890 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68406742 eV energy without entropy = -416.68253600 energy(sigma->0) = -416.68355695 -------------------------------------------------------------------------------------------------------- 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 -73.8614 2 -73.8522 3 -73.8576 4 -73.8628 5 -73.8658 6 -73.8678 7 -73.8626 8 -73.8722 9 -73.8684 10 -73.8504 11 -73.8582 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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) -37.75293 E6 (eV) : -19.9615 E8 (eV) : -17.7914 % E8 : 47.13 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65229 1353.65229 1353.65229 Ewald 389462.09413388903.48363************ -361.18849 -171.05829 -27.13289 Hartree399700.61060399241.34281************ -246.50870 -157.42360 18.28857 E(xc) -2991.51087 -2991.69587 -3010.52551 -0.42977 -0.18833 -0.16533 Local ************************807372.41925 586.84757 321.67546 4.81898 n-local 308.85532 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-.937E-04 -.197E-03 -.152E-01 ----------------------------------------------------------------------------------------------- -.816E+02 -.536E+02 -.148E+02 0.284E-13 0.142E-12 0.102E-10 0.816E+02 0.536E+02 0.110E+02 -.119E-02 0.119E-03 0.378E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99991 6.36563 0.02367 0.010088 0.002059 -0.021799 9.61764 8.76516 0.01935 0.005906 -0.002749 -0.008013 8.23197 6.36652 0.02546 -0.001401 -0.003903 -0.033835 6.84289 8.76557 0.02916 -0.003646 0.002775 -0.018363 12.38562 3.96527 0.02637 0.004837 -0.002233 -0.025909 11.00278 1.56229 0.03635 -0.004038 -0.003606 -0.017373 9.61632 3.96473 0.02807 0.006455 -0.004679 -0.028095 2.68817 1.56535 0.02632 -0.004325 0.000675 -0.009536 15.15850 8.76606 0.03326 0.000429 -0.002947 -0.015953 13.77037 6.36691 0.02010 0.004739 0.001396 -0.017474 12.38597 8.76571 0.02429 0.005142 -0.004530 -0.008702 5.45885 6.36589 0.02054 -0.010205 0.001860 -0.035265 8.22935 1.56286 0.03089 0.002493 -0.010982 -0.019232 6.84637 3.96264 0.02583 -0.005349 -0.000656 -0.045384 5.45825 1.56244 0.02732 0.007625 -0.000416 -0.011335 4.07176 3.96295 0.02032 -0.001765 0.002855 -0.035712 12.38630 7.16197 2.31939 0.009157 -0.003491 0.003480 11.00263 4.75857 2.32063 0.017254 -0.000257 -0.022383 9.61922 7.16264 2.31834 0.000840 0.014750 -0.026658 13.77112 4.76026 2.31060 0.008184 0.002952 -0.014720 11.00369 9.56055 2.32437 -0.004580 -0.004665 0.000245 4.07624 2.35982 2.32152 -0.006168 0.009455 -0.016607 8.23370 9.56505 2.31418 -0.004523 0.011967 -0.003221 12.38995 2.35870 2.32577 0.016897 0.000542 -0.012095 8.23256 4.75747 2.31541 -0.009879 0.015302 -0.059314 6.84326 7.16129 2.31435 -0.005182 0.010230 -0.032818 5.45682 4.75809 2.30377 -0.009095 0.005061 -0.018542 15.15788 7.16079 2.31655 -0.000737 -0.002399 -0.015481 9.61712 2.35675 2.32568 0.011753 -0.012096 -0.033135 13.77199 9.56156 2.32820 0.002690 -0.013027 -0.005872 6.84640 2.35756 2.32366 -0.020873 -0.003994 -0.034924 16.54494 9.55836 2.33561 0.006272 -0.010041 -0.010982 5.45491 3.14782 4.56305 0.015844 0.022906 0.015792 4.06504 5.55427 4.54730 0.008611 0.001789 0.000653 2.67808 3.15088 4.57388 0.036617 0.011739 0.008737 12.38153 5.55261 4.57313 0.007707 -0.006874 -0.009866 6.84230 0.75385 4.58850 0.006546 -0.000582 -0.011199 11.00212 7.95660 4.58405 0.001066 0.009679 -0.003011 4.07226 0.75728 4.58418 -0.002959 0.010904 -0.005826 13.77272 7.96436 4.57742 0.004247 -0.009608 -0.000531 9.62420 5.55577 4.56395 0.004606 0.003621 -0.053160 8.24240 3.14557 4.56523 -0.028495 0.023326 -0.059815 6.84703 5.55938 4.54166 -0.007694 -0.014599 -0.011005 11.01099 3.14285 4.57817 -0.002453 0.006982 -0.029017 8.23112 7.98049 4.55780 -0.002584 0.012984 -0.030897 1.30117 0.75590 4.58922 0.001180 0.004703 -0.008183 5.45877 7.96096 4.58238 0.001275 -0.017997 -0.014298 9.61956 0.75191 4.59313 -0.007962 0.006271 -0.014178 6.83919 3.94003 6.80108 0.026220 0.011426 0.057535 5.45442 1.54142 6.89139 0.007016 0.025214 -0.048147 4.04668 3.94040 6.82991 0.047211 0.030690 0.039348 8.23129 1.54277 6.87898 0.000809 0.038657 0.009177 5.45717 6.36078 6.81664 -0.002294 -0.010541 0.028232 15.15423 8.75294 6.89565 -0.001159 0.007964 -0.020797 13.75229 6.36138 6.84077 0.021341 -0.005521 0.017331 12.38313 8.75400 6.89078 0.011744 0.011305 -0.007425 2.67924 1.54544 6.88850 0.008825 0.010662 -0.008277 12.38265 3.95068 6.88622 -0.004849 0.002197 -0.042232 11.00047 1.54684 6.89776 -0.002294 0.014265 -0.030291 9.63739 3.94694 6.83737 -0.040466 0.009166 0.015903 9.61983 8.76406 6.88616 -0.008564 -0.004256 -0.019544 8.25402 6.39428 6.79805 -0.020076 -0.043907 -0.040950 6.84647 8.76278 6.89024 0.002799 -0.011968 -0.037103 11.00382 6.35623 6.88947 0.001314 0.004445 -0.047148 8.27302 4.04909 9.58766 -0.024065 0.202621 -1.358063 8.31296 5.47279 8.73137 -0.164211 -0.173287 0.166307 5.53805 4.82112 9.54676 0.551542 -0.145230 0.268208 4.74240 6.16286 9.51304 -0.028378 -0.269594 0.036359 7.72830 4.85418 9.28194 0.155621 0.146332 -0.083151 4.71419 5.22124 9.23933 -0.586679 0.505917 -0.034477 8.42047 3.26560 10.92033 0.509137 -0.312084 0.727288 6.39301 4.38768 11.67242 -0.558975 0.282688 0.346572 7.81161 4.50689 11.43751 0.033883 -0.387614 0.946152 ----------------------------------------------------------------------------------- total drift: -0.000500 -0.000052 0.009938 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.4370008207 eV energy without entropy= -454.4354693972 energy(sigma->0) = -454.43649035 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.375 0.214 7.202 7.792 2 0.375 0.214 7.203 7.791 3 0.375 0.214 7.203 7.792 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.376 0.214 7.203 7.793 8 0.376 0.214 7.202 7.792 9 0.376 0.214 7.202 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.214 7.203 7.792 13 0.376 0.214 7.202 7.792 14 0.375 0.214 7.203 7.792 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.792 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.838 19 0.366 0.273 7.198 7.837 20 0.366 0.274 7.199 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.838 23 0.366 0.274 7.198 7.838 24 0.366 0.275 7.196 7.837 25 0.366 0.275 7.198 7.839 26 0.366 0.274 7.198 7.838 27 0.366 0.275 7.199 7.840 28 0.365 0.274 7.198 7.838 29 0.366 0.275 7.197 7.838 30 0.366 0.273 7.197 7.836 31 0.366 0.274 7.198 7.838 32 0.366 0.274 7.196 7.836 33 0.367 0.277 7.193 7.837 34 0.366 0.275 7.200 7.841 35 0.367 0.276 7.194 7.837 36 0.365 0.273 7.198 7.837 37 0.365 0.273 7.198 7.836 38 0.364 0.271 7.199 7.835 39 0.365 0.273 7.198 7.837 40 0.365 0.273 7.198 7.836 41 0.367 0.275 7.198 7.841 42 0.367 0.276 7.198 7.841 43 0.368 0.276 7.199 7.843 44 0.367 0.275 7.198 7.841 45 0.367 0.274 7.202 7.843 46 0.366 0.275 7.198 7.838 47 0.366 0.275 7.193 7.835 48 0.365 0.274 7.199 7.838 49 0.368 0.215 7.217 7.801 50 0.374 0.212 7.206 7.793 51 0.367 0.213 7.209 7.789 52 0.375 0.214 7.204 7.793 53 0.367 0.217 7.211 7.795 54 0.374 0.213 7.206 7.793 55 0.377 0.215 7.208 7.800 56 0.376 0.215 7.201 7.792 57 0.376 0.215 7.202 7.793 58 0.375 0.214 7.204 7.793 59 0.375 0.214 7.202 7.792 60 0.377 0.218 7.213 7.808 61 0.377 0.217 7.201 7.794 62 0.386 0.228 7.223 7.836 63 0.375 0.214 7.204 7.793 64 0.375 0.215 7.204 7.794 65 1.130 0.771 0.380 2.281 66 1.133 0.651 0.327 2.110 67 1.181 0.657 0.362 2.200 68 1.169 0.619 0.346 2.133 69 0.150 0.636 0.000 0.786 70 0.147 0.640 0.000 0.787 71 0.154 0.628 0.000 0.781 72 0.154 0.626 0.000 0.780 73 0.524 0.692 0.108 1.325 -------------------------------------------------- tot 29.45 21.57 462.41 513.43 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): 6753.950 User time (sec): 5365.330 System time (sec): 1388.620 Elapsed time (sec): 6759.502 Maximum memory used (kb): 219132. Average memory used (kb): N/A Minor page faults: 238716 Major page faults: 0 Voluntary context switches: 3706