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 2024.09.30 11:28:39 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- 10 2.77 3 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80 19 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 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 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.79 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80 17 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 15 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 0.000- 9 2.77 4 2.77 16 2.77 10 2.77 3 2.77 14 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 31 2.80 22 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.745 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 28 2.77 20 2.77 18 2.77 11 2.80 1 2.80 10 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 17 2.77 29 2.77 25 2.77 44 2.77 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 38 2.77 23 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 28 2.77 18 2.77 22 2.77 27 2.77 17 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 38 2.77 19 2.77 39 2.77 30 2.77 23 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.77 31 2.77 39 2.77 20 2.77 23 2.77 24 2.77 21 2.77 15 2.80 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.77 46 2.78 26 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.77 20 2.77 46 2.77 18 2.77 22 2.77 29 2.78 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.76 31 2.77 27 2.77 42 2.77 18 2.77 26 2.77 29 2.77 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 47 2.78 23 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 43 2.75 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 17 2.77 26 2.77 27 2.77 30 2.77 47 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.246 0.080- 42 2.75 44 2.76 30 2.77 31 2.77 32 2.77 18 2.77 25 2.77 24 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 17 2.77 48 2.77 31 2.77 28 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 25 2.77 27 2.77 30 2.77 29 2.77 21 2.77 37 2.78 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.76 37 2.77 43 2.77 42 2.77 39 2.77 34 2.78 35 2.78 27 2.78 51 2.79 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.78 47 2.78 40 2.78 43 2.78 53 2.78 51 2.80 55 2.80 35 0.078 0.329 0.158- 24 2.76 22 2.77 39 2.77 44 2.77 51 2.77 34 2.77 46 2.77 36 2.77 33 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78 55 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 42 2.77 38 2.77 21 2.77 39 2.77 48 2.77 31 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 37 2.77 40 2.77 41 2.77 45 2.77 19 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.079 0.158- 45 2.76 35 2.77 21 2.77 22 2.77 33 2.77 37 2.77 46 2.77 38 2.77 23 2.77 61 2.80 50 2.80 57 2.80 40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 62 2.75 18 2.75 36 2.76 19 2.76 25 2.76 38 2.77 42 2.77 43 2.78 44 2.78 60 2.79 45 2.80 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 37 2.77 33 2.77 25 2.77 44 2.77 41 2.77 43 2.78 49 2.78 60 2.79 52 2.82 43 0.328 0.579 0.156- 25 2.75 26 2.75 27 2.75 33 2.77 47 2.77 41 2.78 62 2.78 42 2.78 34 2.78 45 2.79 53 2.79 49 2.80 44 0.829 0.328 0.157- 24 2.76 46 2.76 29 2.76 48 2.77 35 2.77 60 2.77 36 2.77 42 2.77 18 2.77 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 62 2.74 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 47 2.77 38 2.77 43 2.79 41 2.80 61 2.82 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 24 2.77 39 2.77 47 2.77 23 2.78 57 2.80 63 2.80 59 2.80 47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.77 26 2.78 34 2.78 63 2.81 54 2.81 48 0.828 0.079 0.158- 32 2.77 44 2.77 40 2.77 42 2.77 47 2.77 46 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.411 0.235- 66 2.73 33 2.76 52 2.77 50 2.77 42 2.78 53 2.79 51 2.79 60 2.80 43 2.80 62 2.83 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.77 52 2.78 51 2.79 39 2.80 37 2.80 33 2.81 51 0.160 0.411 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.79 49 2.79 33 2.79 53 2.79 34 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 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 34 2.78 55 2.79 49 2.79 43 2.79 51 2.79 62 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 0.236- 64 2.75 56 2.76 54 2.77 58 2.77 40 2.78 36 2.78 51 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.161 0.237- 63 2.76 61 2.76 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.76 64 2.77 59 2.77 55 2.77 57 2.78 44 2.80 35 2.80 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.80 44 2.81 60 0.664 0.411 0.235- 58 2.74 59 2.76 64 2.77 44 2.77 66 2.78 52 2.78 42 2.79 41 2.79 49 2.80 62 2.81 61 0.411 0.913 0.237- 62 2.73 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.234- 66 2.13 61 2.73 45 2.74 64 2.75 41 2.75 63 2.75 43 2.78 53 2.80 60 2.81 49 2.83 63 0.161 0.912 0.237- 62 2.75 57 2.76 59 2.77 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.662 0.237- 62 2.75 55 2.75 60 2.77 56 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.81 65 0.530 0.420 0.322- 69 0.98 66 1.55 66 0.456 0.566 0.299- 69 0.99 65 1.55 62 2.13 49 2.73 60 2.78 67 0.248 0.508 0.329- 70 0.98 68 1.55 68 0.103 0.641 0.328- 70 0.97 67 1.55 69 0.438 0.497 0.315- 65 0.98 66 0.99 70 0.151 0.542 0.320- 68 0.97 67 0.98 71 0.599 0.350 0.383- 72 0.346 0.479 0.395- 73 0.482 0.437 0.413- 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) 0.660915690 0.663017080 0.000613700 0.411093330 0.913011860 0.000518460 0.411009690 0.663095250 0.000508520 0.160823810 0.913079580 0.000774280 0.910971480 0.412870520 0.000647460 0.911235450 0.162672320 0.001006220 0.661145010 0.412831810 0.000644900 0.161062490 0.163090710 0.000769580 0.910942410 0.912995990 0.000949930 0.910657500 0.663152280 0.000516760 0.660930620 0.912886150 0.000756970 0.160859270 0.663071920 0.000443860 0.661121390 0.162658690 0.000860870 0.411163920 0.412777980 0.000544430 0.411109810 0.162779350 0.000890910 0.161013500 0.412850090 0.000527740 0.744522890 0.745840140 0.079732070 0.744857880 0.495602090 0.079578300 0.494616520 0.746158390 0.079506180 0.994625110 0.495847150 0.079436970 0.494688550 0.995849300 0.079914500 0.244944170 0.246274030 0.079959610 0.244589220 0.996451290 0.079572380 0.995066970 0.245860400 0.079934750 0.494653060 0.495788990 0.079345730 0.244451600 0.745884710 0.079422520 0.244624660 0.495754320 0.079301230 0.994568390 0.745685220 0.079611050 0.744821980 0.245547990 0.079810350 0.744488300 0.995797490 0.080007800 0.494623880 0.245911040 0.079837710 0.994829930 0.995469120 0.080193770 0.328688670 0.328779770 0.157620050 0.077810440 0.578573090 0.156702120 0.078270570 0.328607300 0.157575200 0.828054420 0.578294920 0.157184800 0.578112790 0.078864860 0.157830000 0.577994050 0.829030680 0.157557350 0.327913310 0.079247980 0.157678970 0.827794860 0.829402770 0.157457920 0.578862770 0.578579690 0.156775340 0.578801000 0.328364300 0.157098780 0.328256490 0.578816430 0.156427100 0.829196050 0.327733630 0.157313290 0.327003640 0.830973900 0.156634920 0.077998600 0.078996620 0.157772290 0.078128160 0.828818580 0.157573130 0.828273570 0.078699450 0.157877280 0.411644950 0.411070830 0.235297350 0.411728350 0.160838230 0.237010860 0.159967470 0.411428370 0.235753900 0.661944340 0.161403450 0.236904400 0.160711530 0.662865670 0.234948170 0.911014010 0.912050910 0.237111590 0.909468380 0.662725320 0.235542770 0.661136850 0.912181440 0.236980130 0.161344600 0.161319640 0.236957940 0.911039710 0.411735550 0.236640330 0.911584520 0.161502910 0.237078450 0.663835620 0.411241590 0.235457120 0.411335060 0.912565950 0.236718050 0.411535560 0.666211580 0.233600550 0.161394300 0.912467420 0.236816890 0.661503970 0.662113260 0.236572150 0.530498960 0.419830540 0.321878500 0.455616410 0.565872690 0.298978760 0.248200420 0.508136040 0.328538820 0.102572190 0.640535870 0.327931480 0.437595380 0.497306750 0.315072750 0.151116450 0.542201800 0.319739630 0.599323270 0.350389670 0.382783470 0.345798710 0.479444170 0.395094200 0.482065250 0.436532570 0.413155050 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) 0.66091569 0.66301708 0.00061370 0.41109333 0.91301186 0.00051846 0.41100969 0.66309525 0.00050852 0.16082381 0.91307958 0.00077428 0.91097148 0.41287052 0.00064746 0.91123545 0.16267232 0.00100622 0.66114501 0.41283181 0.00064490 0.16106249 0.16309071 0.00076958 0.91094241 0.91299599 0.00094993 0.91065750 0.66315228 0.00051676 0.66093062 0.91288615 0.00075697 0.16085927 0.66307192 0.00044386 0.66112139 0.16265869 0.00086087 0.41116392 0.41277798 0.00054443 0.41110981 0.16277935 0.00089091 0.16101350 0.41285009 0.00052774 0.74452289 0.74584014 0.07973207 0.74485788 0.49560209 0.07957830 0.49461652 0.74615839 0.07950618 0.99462511 0.49584715 0.07943697 0.49468855 0.99584930 0.07991450 0.24494417 0.24627403 0.07995961 0.24458922 0.99645129 0.07957238 0.99506697 0.24586040 0.07993475 0.49465306 0.49578899 0.07934573 0.24445160 0.74588471 0.07942252 0.24462466 0.49575432 0.07930123 0.99456839 0.74568522 0.07961105 0.74482198 0.24554799 0.07981035 0.74448830 0.99579749 0.08000780 0.49462388 0.24591104 0.07983771 0.99482993 0.99546912 0.08019377 0.32868867 0.32877977 0.15762005 0.07781044 0.57857309 0.15670212 0.07827057 0.32860730 0.15757520 0.82805442 0.57829492 0.15718480 0.57811279 0.07886486 0.15783000 0.57799405 0.82903068 0.15755735 0.32791331 0.07924798 0.15767897 0.82779486 0.82940277 0.15745792 0.57886277 0.57857969 0.15677534 0.57880100 0.32836430 0.15709878 0.32825649 0.57881643 0.15642710 0.82919605 0.32773363 0.15731329 0.32700364 0.83097390 0.15663492 0.07799860 0.07899662 0.15777229 0.07812816 0.82881858 0.15757313 0.82827357 0.07869945 0.15787728 0.41164495 0.41107083 0.23529735 0.41172835 0.16083823 0.23701086 0.15996747 0.41142837 0.23575390 0.66194434 0.16140345 0.23690440 0.16071153 0.66286567 0.23494817 0.91101401 0.91205091 0.23711159 0.90946838 0.66272532 0.23554277 0.66113685 0.91218144 0.23698013 0.16134460 0.16131964 0.23695794 0.91103971 0.41173555 0.23664033 0.91158452 0.16150291 0.23707845 0.66383562 0.41124159 0.23545712 0.41133506 0.91256595 0.23671805 0.41153556 0.66621158 0.23360055 0.16139430 0.91246742 0.23681689 0.66150397 0.66211326 0.23657215 0.53049896 0.41983054 0.32187850 0.45561641 0.56587269 0.29897876 0.24820042 0.50813604 0.32853882 0.10257219 0.64053587 0.32793148 0.43759538 0.49730675 0.31507275 0.15111645 0.54220180 0.31973963 0.59932327 0.35038967 0.38278347 0.34579871 0.47944417 0.39509420 0.48206525 0.43653257 0.41315505 position of ions in cartesian coordinates (Angst): 11.00290709 6.36598265 0.01782947 9.61898517 8.76631664 0.01506251 8.23265782 6.36673321 0.01477373 6.84464766 8.76696686 0.02249470 12.38857564 3.96419134 0.01881027 11.00454123 1.56190421 0.02923312 9.61856019 3.96381967 0.01873590 2.68976865 1.56592140 0.02235816 15.16067350 8.76616427 0.02759776 13.77251881 6.36728078 0.01501312 12.38820912 8.76510963 0.02199180 5.45913603 6.36650920 0.01289520 8.23147633 1.56177334 0.02501035 6.84674667 3.96330282 0.01581700 5.46029204 1.56293186 0.02588308 4.07375394 3.96399518 0.01533212 12.38897711 7.16121128 2.31640893 11.00550918 4.75854153 2.31194154 9.62005461 7.16426697 2.30984628 13.77601173 4.76089448 2.30783557 11.00500208 9.56168334 2.32170896 4.08087888 2.36460907 2.32301952 8.23551315 9.56746337 2.31176955 12.39512173 2.36063759 2.32229728 8.23254966 4.76033605 2.30518482 6.84498425 7.16163922 2.30741576 5.46031783 4.76000317 2.30389199 15.16034754 7.15972381 2.31289301 9.61894895 2.35763797 2.31868316 13.77421949 9.56118589 2.32441955 6.84704041 2.36112381 2.31947803 16.54791158 9.55803303 2.32982243 5.46671208 3.15679094 4.57924260 4.06996705 5.55519061 4.55257452 2.68939580 3.15513497 4.57793960 12.38630433 5.55251975 4.56659754 6.84666151 0.75722383 4.58534216 11.00385120 7.95996828 4.57742102 4.07484893 0.76090237 4.58095437 13.77543024 7.96354092 4.57453234 9.62512026 5.55525398 4.55470174 8.23737911 3.15280179 4.56409845 6.84798608 5.55752704 4.54458453 11.00998767 3.14674639 4.57033049 8.23191799 7.97862618 4.55062220 1.30267636 0.75848893 4.58366554 5.46071275 7.95793180 4.57787946 9.61925190 0.75563564 4.58671576 6.84261630 3.94691155 6.83595551 5.45638923 1.54429413 6.88573711 4.05427548 3.95034449 6.84921939 8.23364193 1.54972111 6.88264419 5.45635471 6.36452889 6.82581099 15.15622832 8.75709005 6.88866356 13.75696833 6.36318131 6.84308556 12.38658905 8.75834334 6.88484433 2.68307853 1.54891640 6.88419966 12.38304045 3.95329389 6.87497232 11.00192877 1.55067608 6.88770076 9.63957541 3.94855111 6.84059722 9.61919332 8.76203522 6.87723027 8.25576330 6.39665476 6.78665938 6.84757914 8.76108918 6.88010181 11.00441901 6.35730459 6.87299153 8.20889772 4.03101823 9.35134674 8.18825969 5.43324725 8.68605406 5.56859936 4.87888670 9.54484510 4.68798560 6.15012850 9.52720041 7.60837055 4.77490888 9.15362329 4.68108099 5.20597034 9.28920741 8.58700397 3.36427918 11.12078301 6.49160982 4.60340067 11.47843941 7.76450492 4.19138338 12.00315066 -------------------------------------------------------------------------------------------------------- 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 4621 (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 : 8992 total energy-change (2. order) : 0.4225131E+04 (-0.2538457E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14413.926451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004052 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634443 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403458.90411238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77994205 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00195470 eigenvalues EBANDS = 2466.40240404 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.13133138 eV energy without entropy = 4225.12937669 energy(sigma->0) = 4225.13067982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4329258E+04 (-0.3928400E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14413.926451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004052 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634443 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403458.90411238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77994205 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00256377 eigenvalues EBANDS = -1862.85622597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.12668955 eV energy without entropy = -104.12925332 energy(sigma->0) = -104.12754414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3232469E+03 (-0.3019771E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14413.926451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004052 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634443 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403458.90411238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77994205 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00934501 eigenvalues EBANDS = -2186.10991472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.37359707 eV energy without entropy = -427.38294207 energy(sigma->0) = -427.37671207 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10728 total energy-change (2. order) :-0.8452868E+01 (-0.8357633E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14413.926451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004052 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634443 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403458.90411238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77994205 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01116528 eigenvalues EBANDS = -2194.56460320 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.82646527 eV energy without entropy = -435.83763055 energy(sigma->0) = -435.83018703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.2893452E+00 (-0.2885605E+00) number of electron 674.0000009 magnetization 69.8738458 augmentation part 188.3560811 magnetization 53.6107085 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14413.926451 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99667E+01 rms(broyden)= 0.99663E+01 rms(prec ) = 0.10043E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65634443 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403458.90411238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.77994205 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01126363 eigenvalues EBANDS = -2194.85404674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -436.11581046 eV energy without entropy = -436.12707409 energy(sigma->0) = -436.11956500 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9704 total energy-change (2. order) : 0.4720596E+02 (-0.1119912E+02) number of electron 674.0000009 magnetization 67.2081725 augmentation part 199.3372780 magnetization 50.3715403 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.803435 electrons x Angstroem Tr[quadrupol] -14401.275769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018885 eV added-field ion interaction 9.181544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73525E+01 rms(broyden)= 0.73519E+01 rms(prec ) = 0.78953E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8908 0.8908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.81495195 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -402631.05939692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34507214 PAW double counting = 52088.91867284 -50380.92810616 entropy T*S EENTRO = 0.01104273 eigenvalues EBANDS = -2899.35495985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.90984843 eV energy without entropy = -388.92089116 energy(sigma->0) = -388.91352934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11350 total energy-change (2. order) :-0.4226973E+03 (-0.4511937E+02) number of electron 674.0000008 magnetization 65.6971116 augmentation part 181.1648966 magnetization 46.7939392 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -6.519325 electrons x Angstroem Tr[quadrupol] -14406.865053 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.243408 eV added-field ion interaction -346.820094 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15005E+02 rms(broyden)= 0.15005E+02 rms(prec ) = 0.20332E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5970 1.0474 0.1466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1005.58879027 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403416.24020248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.41527451 PAW double counting = 55954.56373627 -54278.88059165 entropy T*S EENTRO = -0.00017390 eigenvalues EBANDS = -2139.39690352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -811.60719565 eV energy without entropy = -811.60702176 energy(sigma->0) = -811.60713769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10039 total energy-change (2. order) : 0.3129277E+03 (-0.1178360E+02) number of electron 674.0000009 magnetization 62.8374993 augmentation part 195.8417177 magnetization 50.7425250 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 2.458486 electrons x Angstroem Tr[quadrupol] -14414.747883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.176825 eV added-field ion interaction 108.782773 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91779E+01 rms(broyden)= 0.91776E+01 rms(prec ) = 0.10306E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6225 1.3857 0.3232 0.1586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1462.25824029 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403137.02069195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.33865554 PAW double counting = 57894.29251584 -56243.13905224 entropy T*S EENTRO = -0.00835340 eigenvalues EBANDS = -2537.74371860 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -498.67952968 eV energy without entropy = -498.67117628 energy(sigma->0) = -498.67674522 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10165 total energy-change (2. order) : 0.7774204E+02 (-0.6571396E+01) number of electron 674.0000009 magnetization 60.2574562 augmentation part 200.5643599 magnetization 49.6708452 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.224439 electrons x Angstroem Tr[quadrupol] -14392.022122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001474 eV added-field ion interaction -7.252354 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58274E+01 rms(broyden)= 0.58272E+01 rms(prec ) = 0.77552E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7105 1.6830 0.6653 0.3737 0.1199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.39846454 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -402503.80451766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.87980247 PAW double counting = 60722.80113801 -59102.05409202 entropy T*S EENTRO = -0.01742466 eigenvalues EBANDS = -2951.48373856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.93749304 eV energy without entropy = -420.92006838 energy(sigma->0) = -420.93168482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10332 total energy-change (2. order) : 0.1945232E+02 (-0.4209749E+01) number of electron 674.0000009 magnetization 58.4437660 augmentation part 199.6088873 magnetization 44.7240902 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -2.897111 electrons x Angstroem Tr[quadrupol] -14424.763130 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.245549 eV added-field ion interaction -93.615262 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45689E+01 rms(broyden)= 0.45684E+01 rms(prec ) = 0.67388E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6946 1.7793 0.6138 0.6138 0.3422 0.1238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1259.79148164 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403298.46425044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23187382 PAW double counting = 61231.55538938 -59603.33907296 entropy T*S EENTRO = 0.00199184 eigenvalues EBANDS = -2060.60545894 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.48517083 eV energy without entropy = -401.48716266 energy(sigma->0) = -401.48583477 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10354 total energy-change (2. order) : 0.1563868E+02 (-0.2555634E+01) number of electron 674.0000009 magnetization 56.7628946 augmentation part 199.2208976 magnetization 39.7408257 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.418904 electrons x Angstroem Tr[quadrupol] -14439.636590 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.058900 eV added-field ion interaction -62.783476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43489E+01 rms(broyden)= 0.43486E+01 rms(prec ) = 0.53658E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6681 2.0711 0.6808 0.4559 0.4559 0.1251 0.2198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.80991660 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403588.49331446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.00743015 PAW double counting = 61641.79271214 -60014.41932351 entropy T*S EENTRO = -0.02422973 eigenvalues EBANDS = -1788.86255359 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.84648755 eV energy without entropy = -385.82225782 energy(sigma->0) = -385.83841097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10029 total energy-change (2. order) : 0.1188090E+02 (-0.8199132E+00) number of electron 674.0000009 magnetization 55.6177355 augmentation part 200.3628717 magnetization 38.9034119 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.574139 electrons x Angstroem Tr[quadrupol] -14432.152360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009644 eV added-field ion interaction -25.404426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30650E+01 rms(broyden)= 0.30643E+01 rms(prec ) = 0.39349E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6416 2.0909 0.4571 0.4571 0.5885 0.4980 0.1244 0.2752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.23822254 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403387.76060611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.36367600 PAW double counting = 62315.13356361 -60696.60272344 entropy T*S EENTRO = -0.00361233 eigenvalues EBANDS = -2004.67698256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.96558743 eV energy without entropy = -373.96197510 energy(sigma->0) = -373.96438332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10150 total energy-change (2. order) : 0.6278980E+00 (-0.3692576E+00) number of electron 674.0000009 magnetization 54.9377925 augmentation part 200.8541260 magnetization 39.2143393 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.119547 electrons x Angstroem Tr[quadrupol] -14424.552906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000418 eV added-field ion interaction -3.506263 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22343E+01 rms(broyden)= 0.22343E+01 rms(prec ) = 0.28158E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6098 2.0835 0.5039 0.5039 0.5284 0.5284 0.1245 0.3703 0.2359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.14561107 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403216.55563302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.61918485 PAW double counting = 62312.54826564 -60695.37802926 entropy T*S EENTRO = -0.00561891 eigenvalues EBANDS = -2193.05434460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.33768939 eV energy without entropy = -373.33207048 energy(sigma->0) = -373.33581642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10126 total energy-change (2. order) : 0.9579029E+00 (-0.1354685E+00) number of electron 674.0000009 magnetization 53.5386917 augmentation part 200.9613934 magnetization 37.8213846 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.006977 electrons x Angstroem Tr[quadrupol] -14421.166309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.267074 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15206E+01 rms(broyden)= 0.15205E+01 rms(prec ) = 0.17984E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6211 2.0706 0.6847 0.6847 0.5736 0.5736 0.4279 0.1245 0.2497 0.2004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.38521760 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403141.11152180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.34187466 PAW double counting = 62286.84385336 -60669.56252047 entropy T*S EENTRO = -0.01635054 eigenvalues EBANDS = -2269.60321417 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.37978651 eV energy without entropy = -372.36343596 energy(sigma->0) = -372.37433633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10426 total energy-change (2. order) :-0.3728469E+01 (-0.1300018E+00) number of electron 674.0000009 magnetization 51.7982917 augmentation part 201.1029390 magnetization 36.1619926 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.212674 electrons x Angstroem Tr[quadrupol] -14415.407309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001323 eV added-field ion interaction 6.237675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11328E+01 rms(broyden)= 0.11328E+01 rms(prec ) = 0.11666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6329 2.0714 0.9249 0.9249 0.5593 0.5593 0.3956 0.1245 0.2793 0.2793 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.88864402 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403025.90973248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.80533800 PAW double counting = 62261.75709033 -60644.07395253 entropy T*S EENTRO = -0.01457384 eigenvalues EBANDS = -2391.90394394 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.10825558 eV energy without entropy = -376.09368174 energy(sigma->0) = -376.10339764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10405 total energy-change (2. order) :-0.5027322E+01 (-0.1107112E+00) number of electron 674.0000009 magnetization 48.3970442 augmentation part 201.1471297 magnetization 33.0720051 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.419917 electrons x Angstroem Tr[quadrupol] -14411.925458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005159 eV added-field ion interaction 22.339044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10563E+01 rms(broyden)= 0.10563E+01 rms(prec ) = 0.11588E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6807 2.0599 1.2237 1.2237 0.6166 0.6166 0.4267 0.4267 0.1245 0.3154 0.2612 0.1928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.98617767 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -402952.95650015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.38101961 PAW double counting = 62260.80813079 -60642.48736307 entropy T*S EENTRO = -0.00418027 eigenvalues EBANDS = -2483.20573655 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.13557713 eV energy without entropy = -381.13139686 energy(sigma->0) = -381.13418370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11628 total energy-change (2. order) :-0.7477268E+01 (-0.2567628E+00) number of electron 674.0000009 magnetization 45.8690322 augmentation part 200.8449333 magnetization 31.4687750 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.685161 electrons x Angstroem Tr[quadrupol] -14409.966539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013734 eV added-field ion interaction 46.671090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10305E+01 rms(broyden)= 0.10305E+01 rms(prec ) = 0.11253E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6802 1.9052 1.6305 1.0016 0.6440 0.6440 0.7338 0.3876 0.3876 0.1245 0.2722 0.2396 0.1920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.30964834 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -402919.75629288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.12695053 PAW double counting = 62245.44803102 -60625.14927896 entropy T*S EENTRO = -0.00213665 eigenvalues EBANDS = -2545.93264148 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.61284523 eV energy without entropy = -388.61070858 energy(sigma->0) = -388.61213301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10850 total energy-change (2. order) :-0.3322423E+01 (-0.1193932E+00) number of electron 674.0000009 magnetization 44.3472191 augmentation part 200.6574315 magnetization 30.3946040 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.801510 electrons x Angstroem Tr[quadrupol] -14409.224158 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018794 eV added-field ion interaction 54.596449 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72168E+00 rms(broyden)= 0.72167E+00 rms(prec ) = 0.77247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6863 1.9423 1.9423 0.8594 0.8594 0.6526 0.6526 0.4354 0.4354 0.1245 0.3301 0.2484 0.2484 0.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1408.22994709 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -402915.92091971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.08911818 PAW double counting = 62212.84462010 -60591.21417065 entropy T*S EENTRO = -0.00679992 eigenvalues EBANDS = -2560.29993802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.93526808 eV energy without entropy = -391.92846817 energy(sigma->0) = -391.93300144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10323 total energy-change (2. order) :-0.2474709E+01 (-0.3801939E-01) number of electron 674.0000009 magnetization 42.3637037 augmentation part 200.6088394 magnetization 28.8964707 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.770011 electrons x Angstroem Tr[quadrupol] -14408.919331 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017346 eV added-field ion interaction 52.450793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73532E+00 rms(broyden)= 0.73531E+00 rms(prec ) = 0.82952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6943 2.0705 2.0705 0.8222 0.8222 0.6353 0.6353 0.5839 0.5839 0.3873 0.1245 0.2962 0.2663 0.2310 0.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1406.08573952 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -402916.68545501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.25200686 PAW double counting = 62193.51525049 -60571.59157002 entropy T*S EENTRO = -0.01078738 eigenvalues EBANDS = -2558.31803660 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.40997729 eV energy without entropy = -394.39918991 energy(sigma->0) = -394.40638150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11088 total energy-change (2. order) :-0.2549049E+01 (-0.5198017E-01) number of electron 674.0000009 magnetization 38.8575429 augmentation part 200.5554882 magnetization 26.0839493 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.704336 electrons x Angstroem Tr[quadrupol] -14409.109436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014513 eV added-field ion interaction 47.977253 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76579E+00 rms(broyden)= 0.76578E+00 rms(prec ) = 0.89822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7359 2.3060 2.3060 1.0851 1.0851 0.7567 0.6109 0.6109 0.4402 0.4402 0.1245 0.3448 0.2710 0.1908 0.2451 0.2214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1401.61503207 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -402928.10318614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.42197481 PAW double counting = 62170.71798490 -60548.55546095 entropy T*S EENTRO = -0.01186234 eigenvalues EBANDS = -2543.38638385 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.95902666 eV energy without entropy = -396.94716432 energy(sigma->0) = -396.95507254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12198 total energy-change (2. order) :-0.3510392E+01 (-0.1200863E+00) number of electron 674.0000009 magnetization 33.5041141 augmentation part 200.4641729 magnetization 21.9315048 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.589649 electrons x Angstroem Tr[quadrupol] -14410.109372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010172 eV added-field ion interaction 36.646481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69731E+00 rms(broyden)= 0.69730E+00 rms(prec ) = 0.81967E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7829 2.8646 2.4791 1.2374 1.2374 0.7680 0.6172 0.6172 0.5238 0.4248 0.4248 0.1245 0.3144 0.2561 0.2420 0.1909 0.2036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1390.28860197 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -402961.79736892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.85985491 PAW double counting = 62118.70895475 -60496.01471532 entropy T*S EENTRO = -0.01761164 eigenvalues EBANDS = -2499.84000877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.46941817 eV energy without entropy = -400.45180653 energy(sigma->0) = -400.46354763 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12884 total energy-change (2. order) :-0.4059691E+01 (-0.2023844E+00) number of electron 674.0000009 magnetization 27.4018430 augmentation part 200.2613541 magnetization 17.6480415 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.362005 electrons x Angstroem Tr[quadrupol] -14412.622906 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003834 eV added-field ion interaction 19.258235 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51670E+00 rms(broyden)= 0.51668E+00 rms(prec ) = 0.58266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8844 4.6855 2.2366 1.3718 1.3718 0.7708 0.7708 0.6274 0.6274 0.4420 0.4420 0.3781 0.1245 0.2991 0.2611 0.2362 0.1912 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.90669367 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403025.70912238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.79409559 PAW double counting = 62032.30598536 -60408.80453938 entropy T*S EENTRO = -0.01583668 eigenvalues EBANDS = -2420.34925986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.52910885 eV energy without entropy = -404.51327217 energy(sigma->0) = -404.52382996 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13050 total energy-change (2. order) :-0.4492619E+01 (-0.2089120E+00) number of electron 674.0000009 magnetization 24.8439454 augmentation part 200.0293018 magnetization 17.4925570 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.006570 electrons x Angstroem Tr[quadrupol] -14416.087436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.290692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58457E+00 rms(broyden)= 0.58454E+00 rms(prec ) = 0.66354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8875 5.2438 2.2741 1.4136 1.4136 0.7632 0.7632 0.6299 0.6299 0.4377 0.4377 0.4118 0.1245 0.2825 0.2825 0.2377 0.2377 0.1908 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.36159883 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403101.11970946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.22474809 PAW double counting = 61933.56786138 -60309.69426330 entropy T*S EENTRO = -0.02471695 eigenvalues EBANDS = -2326.68012094 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.02172751 eV energy without entropy = -408.99701056 energy(sigma->0) = -409.01348853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11496 total energy-change (2. order) :-0.1325039E+01 (-0.3880644E-01) number of electron 674.0000009 magnetization 23.6789595 augmentation part 199.9592018 magnetization 17.4479965 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.161806 electrons x Angstroem Tr[quadrupol] -14417.701507 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000766 eV added-field ion interaction -13.435552 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53472E+00 rms(broyden)= 0.53471E+00 rms(prec ) = 0.59632E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8555 5.3551 2.2928 1.4269 1.4269 0.7510 0.7510 0.6311 0.6311 0.4336 0.4336 0.4121 0.1245 0.2786 0.2786 0.2281 0.2142 0.2142 0.1880 0.1836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.21597506 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403138.48770251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.10813418 PAW double counting = 61874.37046338 -60250.32673498 entropy T*S EENTRO = -0.02298314 eigenvalues EBANDS = -2276.54679324 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.34676641 eV energy without entropy = -410.32378327 energy(sigma->0) = -410.33910536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10670 total energy-change (2. order) :-0.8004426E+00 (-0.9953560E-02) number of electron 674.0000009 magnetization 23.5433160 augmentation part 199.4869567 magnetization 17.0472768 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.291908 electrons x Angstroem Tr[quadrupol] -14418.859271 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002493 eV added-field ion interaction -17.271049 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79677E+00 rms(broyden)= 0.79553E+00 rms(prec ) = 0.92259E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8127 5.3550 2.2928 1.4268 1.4268 0.7509 0.7509 0.6311 0.6311 0.4336 0.4336 0.4121 0.1245 0.2786 0.2786 0.2282 0.2142 0.2142 0.1879 0.1836 0.0003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.37875080 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403157.18007504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.51819398 PAW double counting = 61845.50319162 -60221.39613141 entropy T*S EENTRO = -0.02805262 eigenvalues EBANDS = -2254.28596121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.14720903 eV energy without entropy = -411.11915641 energy(sigma->0) = -411.13785816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10561 total energy-change (2. order) : 0.5560315E+00 (-0.3459405E-02) number of electron 674.0000009 magnetization 23.3918718 augmentation part 199.6085434 magnetization 16.9027625 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.235969 electrons x Angstroem Tr[quadrupol] -14418.266653 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001629 eV added-field ion interaction -21.001824 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71183E+00 rms(broyden)= 0.71179E+00 rms(prec ) = 0.80980E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8029 5.4707 2.2274 1.4482 1.4482 0.7600 0.7600 0.6294 0.6294 0.4436 0.4436 0.3907 0.2359 0.2359 0.1245 0.3092 0.2588 0.2420 0.2420 0.1906 0.2029 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.64884002 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403150.34858192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.02688161 PAW double counting = 61832.74607008 -60208.59332816 entropy T*S EENTRO = -0.03017508 eigenvalues EBANDS = -2257.38375897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.59117757 eV energy without entropy = -410.56100249 energy(sigma->0) = -410.58111921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10578 total energy-change (2. order) :-0.3255405E+00 (-0.1666748E-02) number of electron 674.0000009 magnetization 23.8274379 augmentation part 199.5441850 magnetization 17.4111284 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.237016 electrons x Angstroem Tr[quadrupol] -14418.374939 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001643 eV added-field ion interaction -24.630881 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75743E+00 rms(broyden)= 0.75740E+00 rms(prec ) = 0.86398E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8527 6.0325 2.0745 1.0745 1.3610 1.3610 0.8242 0.8242 0.6385 0.6385 0.4540 0.4540 0.4574 0.4574 0.3397 0.3397 0.1245 0.2607 0.2607 0.2340 0.1911 0.1985 0.1595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.01976834 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403157.25576157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.80600831 PAW double counting = 61845.66362034 -60221.64066785 entropy T*S EENTRO = -0.02710404 eigenvalues EBANDS = -2246.82545645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.91671807 eV energy without entropy = -410.88961402 energy(sigma->0) = -410.90768339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13709 total energy-change (2. order) : 0.7116682E+00 (-0.2419625E-01) number of electron 674.0000009 magnetization 23.2860889 augmentation part 199.9969728 magnetization 17.3683195 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.050156 electrons x Angstroem Tr[quadrupol] -14417.442127 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000074 eV added-field ion interaction -5.511524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57957E+00 rms(broyden)= 0.57804E+00 rms(prec ) = 0.62252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8552 6.2423 2.0629 1.4091 1.3741 1.3741 0.8171 0.8171 0.6537 0.6537 0.5540 0.5540 0.4382 0.4382 0.3284 0.3284 0.1245 0.2536 0.2372 0.2269 0.2269 0.1913 0.1982 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.14069478 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403125.47300100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.41303645 PAW double counting = 61887.55493424 -60263.87303198 entropy T*S EENTRO = -0.02624595 eigenvalues EBANDS = -2297.28431127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.20504987 eV energy without entropy = -410.17880392 energy(sigma->0) = -410.19630122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12907 total energy-change (2. order) :-0.5317636E+00 (-0.1417863E-01) number of electron 674.0000009 magnetization 23.2621120 augmentation part 199.9898483 magnetization 17.5095796 DIPCOR: dipole corrections for dipol direction 3 min pos 281, dipolmoment 0.000000 0.000000 -0.041979 electrons x Angstroem Tr[quadrupol] -14417.824383 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction -4.738188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58527E+00 rms(broyden)= 0.58521E+00 rms(prec ) = 0.60487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8342 6.2634 2.0639 1.5819 1.3827 1.3827 0.8099 0.8099 0.6618 0.6618 0.5771 0.5771 0.4370 0.4370 0.3294 0.3294 0.1245 0.2553 0.2370 0.2037 0.2037 0.1974 0.1934 0.1855 0.1150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.91405256 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403131.43397059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.86106735 PAW double counting = 61891.62312412 -60267.99414640 entropy T*S EENTRO = -0.02676655 eigenvalues EBANDS = -2292.02304883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.73681349 eV energy without entropy = -410.71004694 energy(sigma->0) = -410.72789131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10854 total energy-change (2. order) :-0.7167535E-01 (-0.3155028E-02) number of electron 674.0000009 magnetization 22.5549096 augmentation part 199.9813127 magnetization 16.7659148 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.030119 electrons x Angstroem Tr[quadrupol] -14417.974149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000027 eV added-field ion interaction -3.489438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59900E+00 rms(broyden)= 0.59899E+00 rms(prec ) = 0.60965E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8104 6.3190 2.0680 1.2914 1.3800 1.3800 0.8059 0.8059 0.6679 0.6679 0.5918 0.5918 0.3277 0.4346 0.4346 0.3533 0.1245 0.3033 0.2376 0.2376 0.2631 0.2352 0.2000 0.1906 0.1944 0.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.16282809 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403133.83552210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.72891654 PAW double counting = 61894.99878211 -60271.35909572 entropy T*S EENTRO = -0.02592430 eigenvalues EBANDS = -2290.82134830 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.80848884 eV energy without entropy = -410.78256454 energy(sigma->0) = -410.79984741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12745 total energy-change (2. order) :-0.7233708E+00 (-0.1134971E-01) number of electron 674.0000009 magnetization 21.3903776 augmentation part 199.9890086 magnetization 16.0654933 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.064610 electrons x Angstroem Tr[quadrupol] -14418.113744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction -7.485457 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57276E+00 rms(broyden)= 0.57276E+00 rms(prec ) = 0.59154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7900 6.3453 2.0662 1.3827 1.3827 1.0531 0.6492 0.8028 0.8028 0.6808 0.6808 0.6029 0.6029 0.4356 0.4356 0.3558 0.3059 0.1245 0.2275 0.2275 0.2609 0.2357 0.2115 0.1909 0.1980 0.1421 0.1373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.16671376 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403135.57195721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.16864952 PAW double counting = 61872.58024989 -60248.94102053 entropy T*S EENTRO = -0.02589693 eigenvalues EBANDS = -2285.25147303 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.53185966 eV energy without entropy = -411.50596274 energy(sigma->0) = -411.52322736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12967 total energy-change (2. order) :-0.3604689E+00 (-0.6329143E-02) number of electron 674.0000009 magnetization 21.5930072 augmentation part 199.9969719 magnetization 16.9019187 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.064490 electrons x Angstroem Tr[quadrupol] -14418.348392 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000122 eV added-field ion interaction -7.471535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56723E+00 rms(broyden)= 0.56723E+00 rms(prec ) = 0.58087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8370 6.3131 2.0937 2.1034 1.3570 1.3570 0.7373 0.7373 0.7760 0.7760 0.6395 0.6395 0.6903 0.6903 0.4284 0.4284 0.3949 0.2792 0.2792 0.1245 0.2898 0.2569 0.2569 0.2343 0.1911 0.1983 0.1674 0.1604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.18063617 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403133.69484711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.94061007 PAW double counting = 61853.12148128 -60229.48306938 entropy T*S EENTRO = -0.02281121 eigenvalues EBANDS = -2287.27720325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.89232858 eV energy without entropy = -411.86951737 energy(sigma->0) = -411.88472484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) : 0.3295888E-01 (-0.2100310E-03) number of electron 674.0000009 magnetization 23.3427685 augmentation part 199.9969835 magnetization 18.5310831 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.069563 electrons x Angstroem Tr[quadrupol] -14418.350209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000142 eV added-field ion interaction -8.059236 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56363E+00 rms(broyden)= 0.56363E+00 rms(prec ) = 0.57736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8999 6.3054 3.4037 2.1321 1.3285 1.3285 1.0240 1.0240 0.9301 0.9301 0.7366 0.7366 0.6311 0.6311 0.4397 0.4397 0.3616 0.3616 0.2968 0.2968 0.1245 0.2666 0.2666 0.2494 0.2349 0.1911 0.1983 0.1692 0.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.59291451 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403135.21405498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.95378353 PAW double counting = 61853.14828274 -60229.50446008 entropy T*S EENTRO = -0.02368516 eigenvalues EBANDS = -2285.15502510 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.85936970 eV energy without entropy = -411.83568453 energy(sigma->0) = -411.85147464 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15077 total energy-change (2. order) : 0.1029219E+00 (-0.8487535E-02) number of electron 674.0000009 magnetization 24.6008546 augmentation part 199.6121967 magnetization 19.5937548 DIPCOR: dipole corrections for dipol direction 3 min pos 282, dipolmoment 0.000000 0.000000 -0.187083 electrons x Angstroem Tr[quadrupol] -14418.763435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001024 eV added-field ion interaction -21.674479 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70953E+00 rms(broyden)= 0.70819E+00 rms(prec ) = 0.77987E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9141 6.2430 4.3244 2.1092 1.2950 1.2950 1.0319 1.0319 1.0391 1.0391 0.7597 0.7597 0.6306 0.6306 0.4444 0.4444 0.3542 0.3542 0.3032 0.3032 0.1245 0.2717 0.2717 0.2628 0.2344 0.2344 0.1911 0.1983 0.1687 0.1594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.97678993 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403163.96930797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.07798727 PAW double counting = 61845.40269609 -60221.83911823 entropy T*S EENTRO = -0.03000358 eigenvalues EBANDS = -2242.71836612 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.75644777 eV energy without entropy = -411.72644419 energy(sigma->0) = -411.74644657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15621 total energy-change (2. order) : 0.6198476E-01 (-0.1144246E-01) number of electron 674.0000009 magnetization 25.7812549 augmentation part 199.6198963 magnetization 20.0329062 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.403030 electrons x Angstroem Tr[quadrupol] -14419.352676 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004752 eV added-field ion interaction -27.453208 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81657E+00 rms(broyden)= 0.81650E+00 rms(prec ) = 0.99253E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9655 6.4648 5.6955 2.1417 1.4159 1.4159 1.0361 1.0361 1.1252 1.1252 0.7443 0.7443 0.6308 0.6308 0.4601 0.4601 0.3690 0.3690 0.3690 0.2976 0.2976 0.1245 0.3035 0.2582 0.2582 0.2362 0.2382 0.1911 0.1983 0.1690 0.1593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.19433293 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403179.17418826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.73481055 PAW double counting = 61849.39873001 -60226.09359655 entropy T*S EENTRO = -0.02794834 eigenvalues EBANDS = -2222.06947820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.69446300 eV energy without entropy = -411.66651466 energy(sigma->0) = -411.68514689 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16328 total energy-change (2. order) : 0.6968601E+00 (-0.3611937E-01) number of electron 674.0000009 magnetization 27.6658835 augmentation part 199.6247945 magnetization 21.0034740 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.547845 electrons x Angstroem Tr[quadrupol] -14420.497482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008781 eV added-field ion interaction -24.240980 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85793E+00 rms(broyden)= 0.85792E+00 rms(prec ) = 0.10743E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0087 7.0895 6.6742 2.2189 1.4771 1.4771 1.0565 1.0565 1.1789 1.1789 0.7229 0.7229 0.6324 0.6324 0.4873 0.4229 0.4229 0.4282 0.4282 0.2948 0.2948 0.3316 0.1245 0.2681 0.2681 0.2497 0.2347 0.1983 0.1911 0.1593 0.1688 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.40253212 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403199.31610041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.93698954 PAW double counting = 61846.52697335 -60223.34681400 entropy T*S EENTRO = -0.02793584 eigenvalues EBANDS = -2205.51612256 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.99760295 eV energy without entropy = -410.96966711 energy(sigma->0) = -410.98829100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17415 total energy-change (2. order) : 0.2086057E+01 (-0.3747603E+00) number of electron 674.0000009 magnetization 29.0405256 augmentation part 199.6345405 magnetization 21.0406667 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.627553 electrons x Angstroem Tr[quadrupol] -14422.165478 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011521 eV added-field ion interaction -20.278308 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77354E+00 rms(broyden)= 0.77351E+00 rms(prec ) = 0.89544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0005 7.6125 6.5785 2.2171 1.4757 1.4757 1.1959 1.1959 1.0700 1.0700 0.7361 0.7361 0.6323 0.6323 0.4572 0.4572 0.4548 0.4548 0.4036 0.2944 0.2944 0.3432 0.1245 0.2678 0.2678 0.2575 0.2343 0.1911 0.1987 0.2000 0.1690 0.1594 0.1573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.36246283 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403231.32589620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.17506495 PAW double counting = 61831.02790507 -60207.74201435 entropy T*S EENTRO = -0.00909648 eigenvalues EBANDS = -2176.74284649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.91154583 eV energy without entropy = -408.90244935 energy(sigma->0) = -408.90851367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13867 total energy-change (2. order) :-0.7411058E+00 (-0.6541688E-02) number of electron 674.0000009 magnetization 29.1226669 augmentation part 199.6234782 magnetization 20.6462791 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.667351 electrons x Angstroem Tr[quadrupol] -14422.829533 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013029 eV added-field ion interaction -17.582052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77060E+00 rms(broyden)= 0.77060E+00 rms(prec ) = 0.88549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 7.4019 6.6725 2.2587 1.4941 1.4941 1.1895 1.1895 1.0621 1.0621 0.7121 0.7121 0.6327 0.6327 0.4779 0.4779 0.4417 0.4417 0.4364 0.1623 0.2950 0.2950 0.3346 0.1245 0.2821 0.2619 0.2619 0.2330 0.2267 0.1983 0.1911 0.1593 0.1699 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.05721089 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403242.72015390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.72438117 PAW double counting = 61827.95879952 -60204.76644156 entropy T*S EENTRO = -0.00721476 eigenvalues EBANDS = -2168.24210779 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.65265158 eV energy without entropy = -409.64543682 energy(sigma->0) = -409.65024666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10903 total energy-change (2. order) :-0.8932955E-01 (-0.1869740E-03) number of electron 674.0000009 magnetization 27.6891360 augmentation part 199.6229930 magnetization 19.1842526 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.669519 electrons x Angstroem Tr[quadrupol] -14422.913639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013114 eV added-field ion interaction -15.641581 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77169E+00 rms(broyden)= 0.77169E+00 rms(prec ) = 0.88746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9526 6.9269 6.5316 2.2482 1.5151 1.5151 1.0398 1.0398 1.1899 1.1899 0.7305 0.6332 0.6332 0.7052 0.7052 0.4859 0.4859 0.4470 0.4470 0.4278 0.2959 0.2959 0.1245 0.3410 0.2599 0.2599 0.2698 0.2698 0.2501 0.2347 0.1983 0.1911 0.1593 0.1688 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.99759712 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403242.72045245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.63169256 PAW double counting = 61829.49731232 -60206.30593137 entropy T*S EENTRO = -0.00724457 eigenvalues EBANDS = -2170.17782959 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.74198113 eV energy without entropy = -409.73473656 energy(sigma->0) = -409.73956627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15331 total energy-change (2. order) :-0.9977654E+00 (-0.5487731E-01) number of electron 674.0000009 magnetization 22.9639105 augmentation part 199.6118402 magnetization 14.9494017 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.687084 electrons x Angstroem Tr[quadrupol] -14423.163733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013811 eV added-field ion interaction -14.001923 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73502E+00 rms(broyden)= 0.73501E+00 rms(prec ) = 0.86518E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9517 7.9156 3.6804 2.7611 2.1617 1.6069 1.6069 1.2138 1.2138 1.0118 1.0118 0.7237 0.7237 0.6340 0.6340 0.5260 0.5260 0.4858 0.4858 0.3926 0.3926 0.3568 0.3568 0.2955 0.2955 0.1245 0.2799 0.2637 0.2637 0.2369 0.2383 0.1911 0.1983 0.1593 0.1686 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.63655851 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403241.62150706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.03433454 PAW double counting = 61822.06346059 -60198.89039719 entropy T*S EENTRO = -0.00942119 eigenvalues EBANDS = -2173.29564954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.73974650 eV energy without entropy = -410.73032530 energy(sigma->0) = -410.73660610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17711 total energy-change (2. order) :-0.1043460E+01 (-0.7703876E-01) number of electron 674.0000009 magnetization 19.8555347 augmentation part 199.5720529 magnetization 13.9333065 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.705155 electrons x Angstroem Tr[quadrupol] -14423.042089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014547 eV added-field ion interaction -45.929062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70297E+00 rms(broyden)= 0.70296E+00 rms(prec ) = 0.79319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9804 8.4942 3.6028 3.6028 2.1733 1.6888 1.6888 1.2466 1.2466 1.0017 1.0017 0.7499 0.7499 0.6340 0.6340 0.5584 0.5584 0.4756 0.4756 0.4302 0.4302 0.3635 0.3635 0.2955 0.2955 0.1245 0.2896 0.2640 0.2640 0.2423 0.2355 0.2228 0.1983 0.1911 0.1593 0.1712 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1307.70868319 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403248.87846477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.03901837 PAW double counting = 61804.17413796 -60181.07290946 entropy T*S EENTRO = -0.02709267 eigenvalues EBANDS = -2134.06945390 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.78320643 eV energy without entropy = -411.75611376 energy(sigma->0) = -411.77417554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16951 total energy-change (2. order) :-0.2815140E+00 (-0.7330037E-02) number of electron 674.0000009 magnetization 12.5126545 augmentation part 199.5701702 magnetization 8.1550835 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.779158 electrons x Angstroem Tr[quadrupol] -14424.696216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017761 eV added-field ion interaction -32.151338 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76773E+00 rms(broyden)= 0.76772E+00 rms(prec ) = 0.83731E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9964 9.1542 3.8497 3.8497 2.1975 1.7408 1.7408 1.2583 1.2583 0.9946 0.9946 0.7685 0.7685 0.6343 0.6343 0.5253 0.5253 0.5493 0.5493 0.4304 0.4304 0.3631 0.3631 0.2958 0.2958 0.1245 0.2811 0.2634 0.2634 0.2469 0.2359 0.2359 0.1983 0.1911 0.1710 0.1687 0.1593 0.1576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.48319392 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403249.53116225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.52811400 PAW double counting = 61780.30027393 -60157.29805688 entropy T*S EENTRO = -0.03067148 eigenvalues EBANDS = -2146.85928648 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.06472040 eV energy without entropy = -412.03404892 energy(sigma->0) = -412.05449658 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17781 total energy-change (2. order) :-0.2524538E+00 (-0.2899129E-01) number of electron 674.0000009 magnetization 11.7375513 augmentation part 199.5963504 magnetization 10.7113132 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.786861 electrons x Angstroem Tr[quadrupol] -14425.785856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018114 eV added-field ion interaction -23.078397 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85806E+00 rms(broyden)= 0.85805E+00 rms(prec ) = 0.90421E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9574 8.6616 3.6393 3.6393 2.2092 1.7422 1.7422 1.2659 1.2659 0.9982 0.9982 0.7597 0.7597 0.6342 0.6342 0.5362 0.5362 0.5601 0.5601 0.3168 0.4293 0.4293 0.3631 0.3631 0.2958 0.2958 0.1245 0.2846 0.2743 0.2626 0.2626 0.2366 0.2385 0.1983 0.1911 0.1593 0.1686 0.1715 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.55578181 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403230.41639597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.82576426 PAW double counting = 61731.35835957 -60108.48972487 entropy T*S EENTRO = 0.00224811 eigenvalues EBANDS = -2174.49608190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.31717416 eV energy without entropy = -412.31942227 energy(sigma->0) = -412.31792353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12798 total energy-change (2. order) : 0.2230237E+00 (-0.1040985E-02) number of electron 674.0000009 magnetization 9.4906719 augmentation part 199.6012508 magnetization 8.7096318 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.772481 electrons x Angstroem Tr[quadrupol] -14425.909585 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017458 eV added-field ion interaction -18.047007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84663E+00 rms(broyden)= 0.84663E+00 rms(prec ) = 0.89238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9639 9.4710 3.5750 3.5750 2.1588 1.7151 1.7151 1.2294 1.2294 1.0072 1.0072 0.7584 0.7584 0.6330 0.6330 0.4962 0.4962 0.5610 0.5610 0.5118 0.5118 0.4371 0.4371 0.3928 0.3703 0.2958 0.2958 0.1245 0.3061 0.2638 0.2638 0.2649 0.2364 0.2390 0.1983 0.1911 0.1593 0.1686 0.1709 0.1735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.58782781 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403226.22687692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.02266259 PAW double counting = 61728.41849599 -60105.56653464 entropy T*S EENTRO = 0.00505695 eigenvalues EBANDS = -2183.67765705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.09415043 eV energy without entropy = -412.09920739 energy(sigma->0) = -412.09583608 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17492 total energy-change (2. order) :-0.1434700E+01 (-0.6092155E-01) number of electron 674.0000009 magnetization 9.6614127 augmentation part 199.5995781 magnetization 9.5690602 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.731642 electrons x Angstroem Tr[quadrupol] -14425.764501 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015660 eV added-field ion interaction -14.909963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66810E+00 rms(broyden)= 0.66809E+00 rms(prec ) = 0.71757E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0202 10.9922 3.7366 3.7366 2.0873 1.7856 1.7856 1.0757 1.0757 1.1820 1.1820 0.8719 0.8719 0.7918 0.7918 0.6317 0.6317 0.6050 0.6050 0.5328 0.5328 0.4381 0.4381 0.3746 0.3746 0.2959 0.2959 0.1245 0.3274 0.3274 0.2646 0.2646 0.2473 0.2360 0.2360 0.1983 0.1911 0.1593 0.1715 0.1689 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.72666932 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403212.21893781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.74509637 PAW double counting = 61718.64284121 -60095.63188650 entropy T*S EENTRO = 0.01530643 eigenvalues EBANDS = -2201.15081381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.52884994 eV energy without entropy = -413.54415637 energy(sigma->0) = -413.53395209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17414 total energy-change (2. order) :-0.1028265E+01 (-0.2320822E-01) number of electron 674.0000009 magnetization 3.8470635 augmentation part 199.5965425 magnetization 3.8673594 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.803537 electrons x Angstroem Tr[quadrupol] -14425.707503 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018890 eV added-field ion interaction -47.542122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62224E+00 rms(broyden)= 0.62224E+00 rms(prec ) = 0.66993E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0925 14.0790 3.8293 3.8293 1.9204 1.9204 1.8967 1.0762 1.0762 1.1284 1.1284 0.9571 0.9571 0.8735 0.8735 0.6308 0.6308 0.6320 0.6320 0.5312 0.5312 0.4300 0.4300 0.3774 0.3774 0.3764 0.2958 0.2958 0.3468 0.1245 0.2946 0.2637 0.2637 0.2488 0.2373 0.2373 0.1983 0.1911 0.1593 0.1715 0.1690 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1306.09128108 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403225.86777087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.84497713 PAW double counting = 61719.67570768 -60096.75038991 entropy T*S EENTRO = 0.01294128 eigenvalues EBANDS = -2154.90673586 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.55711463 eV energy without entropy = -414.57005591 energy(sigma->0) = -414.56142839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17454 total energy-change (2. order) :-0.3932321E+00 (-0.1534539E-01) number of electron 674.0000009 magnetization 1.2069863 augmentation part 199.8379871 magnetization 1.4942179 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.768609 electrons x Angstroem Tr[quadrupol] -14425.852230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017283 eV added-field ion interaction -56.941820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38585E+00 rms(broyden)= 0.38542E+00 rms(prec ) = 0.43114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1351 16.5564 3.6636 3.6636 2.0011 2.0011 1.8288 1.1806 1.1806 0.9724 0.9724 1.1140 1.1140 0.8548 0.8548 0.6317 0.6317 0.6422 0.6422 0.5829 0.4818 0.4818 0.4402 0.4402 0.4032 0.4032 0.2959 0.2959 0.1245 0.3237 0.3237 0.2643 0.2643 0.2675 0.2447 0.2362 0.2362 0.1983 0.1911 0.1593 0.1715 0.1689 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.69318972 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403205.95776541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06583461 PAW double counting = 61718.99768367 -60096.42406436 entropy T*S EENTRO = 0.00144508 eigenvalues EBANDS = -2164.66954492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.95034675 eV energy without entropy = -414.95179183 energy(sigma->0) = -414.95082845 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16872 total energy-change (2. order) :-0.5141903E+00 (-0.1359224E-01) number of electron 674.0000009 magnetization 0.9654111 augmentation part 200.1268133 magnetization 1.3337918 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.627687 electrons x Angstroem Tr[quadrupol] -14424.871580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011526 eV added-field ion interaction -52.120075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33502E+00 rms(broyden)= 0.33380E+00 rms(prec ) = 0.39307E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1653 18.1209 3.5946 3.5946 2.0801 2.0801 1.8160 1.1747 1.1747 1.1668 1.1668 0.9765 0.9765 0.9073 0.9073 0.6321 0.6321 0.6938 0.6938 0.5245 0.5245 0.5808 0.4406 0.4406 0.4362 0.4008 0.4008 0.2959 0.2959 0.1245 0.3352 0.3352 0.2783 0.2643 0.2643 0.2472 0.2371 0.2371 0.1983 0.1911 0.1593 0.1715 0.1690 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1301.52069132 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403164.14605520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59017492 PAW double counting = 61745.36165754 -60123.00493903 entropy T*S EENTRO = 0.00602363 eigenvalues EBANDS = -2211.13496509 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.46453706 eV energy without entropy = -415.47056069 energy(sigma->0) = -415.46654494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15729 total energy-change (2. order) :-0.2053911E+00 (-0.5340135E-02) number of electron 674.0000009 magnetization -0.0532764 augmentation part 200.1335132 magnetization 0.3536656 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.610569 electrons x Angstroem Tr[quadrupol] -14424.708930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010906 eV added-field ion interaction -50.698645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31295E+00 rms(broyden)= 0.31289E+00 rms(prec ) = 0.38116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2087 20.2053 3.5255 3.5255 2.2908 2.2908 1.6751 1.2405 1.2405 1.1499 1.1499 0.9782 0.9782 0.9295 0.9295 0.8221 0.8221 0.6294 0.6294 0.5452 0.5452 0.5650 0.5650 0.4238 0.4238 0.4043 0.4043 0.3807 0.2959 0.2959 0.1245 0.3316 0.3031 0.2640 0.2640 0.2555 0.2465 0.2366 0.2366 0.1983 0.1911 0.1593 0.1715 0.1690 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.94274172 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403150.58325332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.34490789 PAW double counting = 61757.89542829 -60135.65764529 entropy T*S EENTRO = 0.00618485 eigenvalues EBANDS = -2225.96116718 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66992819 eV energy without entropy = -415.67611304 energy(sigma->0) = -415.67198980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15290 total energy-change (2. order) : 0.9497313E-02 (-0.2582399E-02) number of electron 674.0000009 magnetization 3.6556308 augmentation part 200.1659903 magnetization 4.1719107 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.657085 electrons x Angstroem Tr[quadrupol] -14424.853254 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012631 eV added-field ion interaction -54.561106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29466E+00 rms(broyden)= 0.29465E+00 rms(prec ) = 0.34929E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1491 17.2479 3.3612 3.3612 2.2756 2.2756 1.2641 1.2641 0.9856 0.9856 1.0500 1.0500 0.8053 0.8053 0.7407 0.7407 0.5221 0.5221 0.5174 0.5174 0.5192 0.4371 0.4371 0.4128 0.3472 0.1451 0.1451 0.3179 0.2331 0.2331 0.1681 0.1681 0.1716 0.1925 0.1967 0.2774 0.2774 0.2655 0.2366 0.2478 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1299.07855528 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403141.98380571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.15381235 PAW double counting = 61759.12261802 -60137.21545649 entropy T*S EENTRO = 0.00783563 eigenvalues EBANDS = -2230.16686480 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66043087 eV energy without entropy = -415.66826650 energy(sigma->0) = -415.66304275 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17512 total energy-change (2. order) : 0.1733573E-01 (-0.1270942E-01) number of electron 674.0000009 magnetization 3.5699595 augmentation part 200.1909115 magnetization 3.1215573 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.600816 electrons x Angstroem Tr[quadrupol] -14423.251665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010561 eV added-field ion interaction -48.096212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18786E+00 rms(broyden)= 0.18785E+00 rms(prec ) = 0.19355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1414 17.8797 3.3217 3.3217 2.2378 2.2378 1.3017 1.3017 0.9855 0.9855 1.0189 1.0189 0.8225 0.8225 0.7907 0.7907 0.5226 0.5226 0.5173 0.5173 0.5233 0.4413 0.4413 0.4042 0.3375 0.1555 0.1555 0.3071 0.3071 0.2251 0.2251 0.1671 0.1671 0.1715 0.1883 0.1910 0.2018 0.2777 0.2662 0.2371 0.2424 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.54551969 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403107.49108830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.72751647 PAW double counting = 61794.22346872 -60172.87287927 entropy T*S EENTRO = 0.00217091 eigenvalues EBANDS = -2270.12067820 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.64309514 eV energy without entropy = -415.64526605 energy(sigma->0) = -415.64381878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13471 total energy-change (2. order) :-0.2387101E+00 (-0.1074214E-02) number of electron 674.0000009 magnetization 4.0684330 augmentation part 200.1974621 magnetization 3.6091746 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.651273 electrons x Angstroem Tr[quadrupol] -14424.137892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012409 eV added-field ion interaction -34.646930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16564E+00 rms(broyden)= 0.16564E+00 rms(prec ) = 0.16915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1645 18.7998 3.3223 3.3223 2.5916 1.8560 1.3210 1.3210 1.0269 1.0269 0.9506 0.9506 1.0354 1.0354 0.7577 0.7577 0.6023 0.6023 0.5440 0.5440 0.5192 0.5192 0.4917 0.3661 0.3661 0.3848 0.1142 0.3382 0.3161 0.2801 0.2801 0.1649 0.1696 0.1718 0.1818 0.1928 0.1928 0.2745 0.2288 0.2588 0.2489 0.2420 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.99295313 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403106.59709690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.37097683 PAW double counting = 61788.69734471 -60167.42319059 entropy T*S EENTRO = 0.00250745 eigenvalues EBANDS = -2284.26817468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88180521 eV energy without entropy = -415.88431266 energy(sigma->0) = -415.88264103 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13567 total energy-change (2. order) :-0.6447067E-01 (-0.1250393E-02) number of electron 674.0000009 magnetization 3.5703583 augmentation part 200.1911837 magnetization 3.0077901 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.644425 electrons x Angstroem Tr[quadrupol] -14424.310137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012149 eV added-field ion interaction -26.591709 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16600E+00 rms(broyden)= 0.16600E+00 rms(prec ) = 0.17138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2042 20.3721 3.3365 3.3365 2.8620 1.5683 1.5683 1.6179 1.0529 1.0529 0.9961 0.9961 1.0637 1.0637 0.7706 0.7706 0.6663 0.6663 0.5231 0.5231 0.5334 0.5334 0.5408 0.3843 0.3843 0.4028 0.1166 0.3420 0.2705 0.2705 0.3206 0.3122 0.1652 0.1698 0.1720 0.1834 0.1927 0.1927 0.2795 0.2240 0.2581 0.2378 0.2419 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.04843450 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403100.73294534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19722293 PAW double counting = 61789.47549735 -60168.24759386 entropy T*S EENTRO = 0.00435950 eigenvalues EBANDS = -2298.03412582 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94627588 eV energy without entropy = -415.95063538 energy(sigma->0) = -415.94772905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14493 total energy-change (2. order) :-0.1352230E+00 (-0.1754433E-02) number of electron 674.0000009 magnetization 2.7255010 augmentation part 200.2026281 magnetization 2.2849816 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.635668 electrons x Angstroem Tr[quadrupol] -14423.598786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011821 eV added-field ion interaction -35.713341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16452E+00 rms(broyden)= 0.16452E+00 rms(prec ) = 0.17557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2258 21.3330 3.3538 3.3538 3.0166 1.7851 1.7851 1.5995 1.0541 1.0541 1.0220 1.0220 1.0544 1.0544 0.8173 0.8173 0.7054 0.7054 0.5192 0.5192 0.5421 0.5421 0.5531 0.3736 0.3736 0.4147 0.1152 0.2812 0.2812 0.3674 0.3480 0.1658 0.1697 0.1719 0.1863 0.1929 0.1929 0.3123 0.2965 0.2806 0.2240 0.2378 0.2408 0.2448 0.2563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.92713015 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403089.71948365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92937067 PAW double counting = 61783.02478118 -60161.82650795 entropy T*S EENTRO = 0.00564604 eigenvalues EBANDS = -2299.76531020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.08149892 eV energy without entropy = -416.08714495 energy(sigma->0) = -416.08338093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13884 total energy-change (2. order) :-0.1217157E+00 (-0.1096255E-02) number of electron 674.0000009 magnetization 2.5421618 augmentation part 200.2110021 magnetization 2.2673637 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.635295 electrons x Angstroem Tr[quadrupol] -14423.117769 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011808 eV added-field ion interaction -39.483351 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14233E+00 rms(broyden)= 0.14233E+00 rms(prec ) = 0.15162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0655 12.0147 4.1306 4.1306 2.7229 1.8323 1.4267 1.4267 1.1715 1.1715 1.0109 1.0109 0.5166 0.5166 0.7180 0.7180 0.7120 0.7120 0.5639 0.5171 0.4518 0.4518 0.0718 0.3969 0.3854 0.2744 0.2744 0.3347 0.3001 0.3001 0.2499 0.2499 0.2609 0.2576 0.2227 0.2382 0.1988 0.1596 0.1767 0.1695 0.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.15713395 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403079.44623108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73163020 PAW double counting = 61775.36995171 -60154.16611056 entropy T*S EENTRO = 0.00373347 eigenvalues EBANDS = -2306.19619711 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.20321458 eV energy without entropy = -416.20694805 energy(sigma->0) = -416.20445907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13138 total energy-change (2. order) :-0.1413346E+00 (-0.9322652E-03) number of electron 674.0000009 magnetization 1.3392393 augmentation part 200.2129954 magnetization 1.0966927 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.621835 electrons x Angstroem Tr[quadrupol] -14422.659977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011312 eV added-field ion interaction -38.646830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13353E+00 rms(broyden)= 0.13353E+00 rms(prec ) = 0.14452E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0798 12.7559 4.1354 4.1354 2.9147 1.5418 1.5418 1.4754 1.1543 1.1543 1.1671 1.1671 0.5136 0.5136 0.7071 0.7071 0.7419 0.7419 0.6264 0.6264 0.4544 0.4544 0.0738 0.4013 0.3896 0.3823 0.2785 0.2785 0.1547 0.3165 0.2960 0.2960 0.1761 0.1703 0.1695 0.1983 0.2194 0.2465 0.2465 0.2381 0.2549 0.2549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.99415011 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403070.46669088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56257737 PAW double counting = 61775.18489718 -60153.94426428 entropy T*S EENTRO = 0.00369005 eigenvalues EBANDS = -2316.02178360 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.34454921 eV energy without entropy = -416.34823926 energy(sigma->0) = -416.34577922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13724 total energy-change (2. order) :-0.1464633E+00 (-0.1926296E-02) number of electron 674.0000009 magnetization 0.5743090 augmentation part 200.2125168 magnetization 0.5188019 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.602910 electrons x Angstroem Tr[quadrupol] -14422.166646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010634 eV added-field ion interaction -33.872927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68581E-01 rms(broyden)= 0.68577E-01 rms(prec ) = 0.74212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0874 13.3843 4.1470 4.1470 2.9583 1.6567 1.6567 1.1744 1.1744 1.3356 1.1942 1.1942 0.5209 0.5209 0.7615 0.7615 0.7036 0.7036 0.6216 0.6216 0.5400 0.4559 0.4559 0.0951 0.4011 0.3839 0.1359 0.2950 0.2950 0.3360 0.3085 0.3085 0.1704 0.1704 0.1688 0.2922 0.1986 0.2152 0.2341 0.2341 0.2547 0.2378 0.2437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.76873156 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403054.95694949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.37320271 PAW double counting = 61771.17021133 -60149.88015793 entropy T*S EENTRO = -0.00003740 eigenvalues EBANDS = -2336.30888816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.49101253 eV energy without entropy = -416.49097512 energy(sigma->0) = -416.49100006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11549 total energy-change (2. order) :-0.7960676E-01 (-0.4343541E-03) number of electron 674.0000009 magnetization 0.4489799 augmentation part 200.2174268 magnetization 0.5307513 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.584002 electrons x Angstroem Tr[quadrupol] -14422.059912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009978 eV added-field ion interaction -29.325750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52886E-01 rms(broyden)= 0.52884E-01 rms(prec ) = 0.65466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0985 13.6959 4.1573 4.1573 3.0242 1.6568 1.6568 1.4789 1.1703 1.1703 1.3098 1.3098 0.5177 0.5177 0.8103 0.8103 0.7355 0.7355 0.7697 0.6148 0.6148 0.4842 0.4422 0.4422 0.0783 0.3873 0.3873 0.3453 0.1447 0.2848 0.2848 0.1688 0.1716 0.1716 0.3056 0.3056 0.2888 0.1985 0.2152 0.2387 0.2387 0.2372 0.2542 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.31656474 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403048.32474755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.28954586 PAW double counting = 61770.48859334 -60149.18670279 entropy T*S EENTRO = 0.00011537 eigenvalues EBANDS = -2347.49686310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.57061929 eV energy without entropy = -416.57073466 energy(sigma->0) = -416.57065775 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11807 total energy-change (2. order) :-0.8773334E-01 (-0.3474697E-03) number of electron 674.0000009 magnetization 0.4031424 augmentation part 200.2161627 magnetization 0.4742149 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.564301 electrons x Angstroem Tr[quadrupol] -14421.648733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009316 eV added-field ion interaction -26.652793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51760E-01 rms(broyden)= 0.51759E-01 rms(prec ) = 0.64129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1223 13.9077 4.1643 4.1643 3.5307 2.4308 1.4387 1.4387 1.4256 1.4256 1.1778 1.1778 0.5180 0.5180 0.8525 0.7267 0.7267 0.7699 0.7699 0.7254 0.7254 0.5773 0.4517 0.4517 0.0745 0.4113 0.3784 0.3653 0.1461 0.2793 0.2793 0.3202 0.3202 0.1688 0.1717 0.1717 0.2900 0.1984 0.2140 0.2806 0.2402 0.2402 0.2542 0.2372 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.99018386 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403040.09592613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19901791 PAW double counting = 61775.99774369 -60154.68723620 entropy T*S EENTRO = 0.00018676 eigenvalues EBANDS = -2358.40519737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65835263 eV energy without entropy = -416.65853939 energy(sigma->0) = -416.65841488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13079 total energy-change (2. order) :-0.1009462E+00 (-0.8008441E-03) number of electron 674.0000009 magnetization 0.0501798 augmentation part 200.2094342 magnetization 0.0743984 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.577233 electrons x Angstroem Tr[quadrupol] -14419.882731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009748 eV added-field ion interaction -49.652897 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46256E-01 rms(broyden)= 0.46253E-01 rms(prec ) = 0.48751E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0583 10.4080 3.7606 3.7606 3.8679 2.4013 1.2093 1.2093 1.4185 1.4185 1.0341 1.0341 0.4972 0.4972 0.7462 0.7462 0.8005 0.6847 0.6847 0.4686 0.4686 0.4964 0.0749 0.4071 0.3775 0.1430 0.3398 0.1688 0.1705 0.1705 0.2899 0.2899 0.2975 0.2975 0.2127 0.2400 0.2400 0.2691 0.2556 0.2331 0.2436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.98964788 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403030.79041926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.08112644 PAW double counting = 61780.51006923 -60159.18351094 entropy T*S EENTRO = -0.00010512 eigenvalues EBANDS = -2344.70898188 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75929880 eV energy without entropy = -416.75919368 energy(sigma->0) = -416.75926376 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12333 total energy-change (2. order) :-0.3705811E-01 (-0.4842641E-03) number of electron 674.0000009 magnetization -0.1184509 augmentation part 200.2124441 magnetization -0.0806295 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.600300 electrons x Angstroem Tr[quadrupol] -14419.045372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010543 eV added-field ion interaction -62.383547 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56335E-01 rms(broyden)= 0.56334E-01 rms(prec ) = 0.63225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0973 11.4107 4.5569 3.7783 3.7783 2.4134 1.2201 1.2201 1.4380 1.4380 1.1706 1.1706 0.4873 0.4873 0.7229 0.7229 0.7259 0.7259 0.7253 0.7253 0.4531 0.4531 0.4910 0.0735 0.3873 0.3873 0.1430 0.1687 0.1705 0.1705 0.3319 0.2898 0.2898 0.2112 0.2405 0.2405 0.2317 0.2434 0.2544 0.2687 0.2768 0.2933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1291.25820290 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403027.52078899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01706283 PAW double counting = 61776.34888021 -60155.00939026 entropy T*S EENTRO = 0.00192370 eigenvalues EBANDS = -2335.23512215 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79635691 eV energy without entropy = -416.79828062 energy(sigma->0) = -416.79699815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11835 total energy-change (2. order) :-0.3443465E-01 (-0.3151826E-03) number of electron 674.0000009 magnetization 0.0115644 augmentation part 200.0948776 magnetization 0.3010415 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.615457 electrons x Angstroem Tr[quadrupol] -14418.662377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011082 eV added-field ion interaction -67.631271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12101E+00 rms(broyden)= 0.12035E+00 rms(prec ) = 0.14335E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1087 11.5937 5.2929 3.8429 3.8429 2.4200 1.4498 1.4498 1.2106 1.2106 1.2421 1.2421 0.4498 0.4498 0.7598 0.7598 0.7378 0.7378 0.6937 0.6937 0.4739 0.4739 0.5066 0.4587 0.0756 0.1261 0.3878 0.3562 0.1708 0.1708 0.1685 0.1886 0.3033 0.3033 0.3164 0.2925 0.2235 0.2380 0.2380 0.2695 0.2410 0.2467 0.2542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.00993949 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403026.47030366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97266196 PAW double counting = 61775.78461515 -60154.43673807 entropy T*S EENTRO = -0.00300116 eigenvalues EBANDS = -2331.03084012 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83079156 eV energy without entropy = -416.82779040 energy(sigma->0) = -416.82979117 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12140 total energy-change (2. order) :-0.5495238E-01 (-0.4284282E-03) number of electron 674.0000009 magnetization -0.0500919 augmentation part 199.9274669 magnetization 0.5743815 DIPCOR: dipole corrections for dipol direction 3 min pos 280, dipolmoment 0.000000 0.000000 -0.612508 electrons x Angstroem Tr[quadrupol] -14418.399511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010976 eV added-field ion interaction -67.307233 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33041E+00 rms(broyden)= 0.32974E+00 rms(prec ) = 0.37612E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0788 11.5043 5.3178 3.7484 3.7484 2.4166 1.4466 1.4466 1.1724 1.1724 1.2404 1.2404 0.7739 0.7739 0.4922 0.4922 0.7381 0.7381 0.6757 0.6757 0.4756 0.4756 0.5199 0.0376 0.4601 0.0753 0.3874 0.3577 0.1436 0.3084 0.3084 0.3161 0.1706 0.1706 0.1687 0.1896 0.2933 0.2373 0.2373 0.2299 0.2694 0.2419 0.2468 0.2540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1286.33408377 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403022.60439475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93019152 PAW double counting = 61778.95529613 -60157.60666894 entropy T*S EENTRO = 0.00089179 eigenvalues EBANDS = -2335.23801832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88574394 eV energy without entropy = -416.88663573 energy(sigma->0) = -416.88604120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10784 total energy-change (2. order) : 0.4100145E-01 (-0.1380721E-03) number of electron 674.0000009 magnetization 0.0007651 augmentation part 200.0035588 magnetization 0.4630598 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.600458 electrons x Angstroem Tr[quadrupol] -14418.413288 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010548 eV added-field ion interaction -64.191543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22640E+00 rms(broyden)= 0.22637E+00 rms(prec ) = 0.26207E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0989 11.5836 6.0464 3.7035 3.7035 2.4948 1.2306 1.2306 1.4333 1.4333 1.3574 1.3574 0.8438 0.8438 0.8398 0.8398 0.3742 0.3742 0.5827 0.5827 0.6218 0.5372 0.5372 0.4063 0.4063 0.0760 0.3983 0.3983 0.3520 0.1367 0.3050 0.3050 0.1704 0.1704 0.1686 0.2017 0.3045 0.2435 0.2435 0.2777 0.2661 0.2549 0.2319 0.2414 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.45020104 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403019.71866727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95895553 PAW double counting = 61779.59452655 -60158.25046894 entropy T*S EENTRO = -0.00233822 eigenvalues EBANDS = -2341.21982604 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84474249 eV energy without entropy = -416.84240427 energy(sigma->0) = -416.84396309 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12643 total energy-change (2. order) :-0.4047145E-01 (-0.3784410E-03) number of electron 674.0000009 magnetization -0.2490963 augmentation part 200.1710606 magnetization -0.1883553 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.576930 electrons x Angstroem Tr[quadrupol] -14418.252640 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009738 eV added-field ion interaction -59.954930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68063E-01 rms(broyden)= 0.65415E-01 rms(prec ) = 0.71932E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9894 8.9012 3.5537 3.5537 2.9705 2.0673 2.0673 1.0881 1.0881 1.2015 1.2015 0.8958 0.8958 0.4154 0.4154 0.7471 0.5707 0.5707 0.6294 0.5519 0.5519 0.5019 0.5019 0.5238 0.0930 0.0930 0.3928 0.3578 0.1714 0.1714 0.1678 0.3273 0.3242 0.3098 0.2730 0.2173 0.2373 0.2373 0.2292 0.2490 0.2605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.68762483 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403013.41238717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91872586 PAW double counting = 61782.24703893 -60160.90415290 entropy T*S EENTRO = -0.00086987 eigenvalues EBANDS = -2351.76406847 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.88521394 eV energy without entropy = -416.88434407 energy(sigma->0) = -416.88492399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11955 total energy-change (2. order) :-0.4961821E-01 (-0.4746400E-03) number of electron 674.0000009 magnetization -0.1492855 augmentation part 200.2170124 magnetization -0.1118284 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.577018 electrons x Angstroem Tr[quadrupol] -14418.254261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009741 eV added-field ion interaction -59.964017 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74863E-01 rms(broyden)= 0.74384E-01 rms(prec ) = 0.78936E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0164 10.0225 3.6690 3.6690 3.1010 2.1467 2.1467 1.0702 1.0702 1.2193 1.2193 0.9022 0.9022 0.4022 0.4022 0.6063 0.6063 0.7231 0.7231 0.6060 0.6060 0.4828 0.4828 0.5131 0.0685 0.1113 0.3870 0.3650 0.1720 0.1720 0.1677 0.3309 0.3309 0.3094 0.2082 0.2735 0.2735 0.2651 0.2242 0.2372 0.2372 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.67853484 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403012.50322863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.87928971 PAW double counting = 61779.85428853 -60158.51405972 entropy T*S EENTRO = 0.00052376 eigenvalues EBANDS = -2352.67305549 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93483215 eV energy without entropy = -416.93535591 energy(sigma->0) = -416.93500674 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10854 total energy-change (2. order) :-0.3194954E-01 (-0.5101151E-04) number of electron 674.0000009 magnetization -0.1847888 augmentation part 200.2157511 magnetization -0.1777450 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.575684 electrons x Angstroem Tr[quadrupol] -14418.194525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009696 eV added-field ion interaction -59.825369 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70261E-01 rms(broyden)= 0.70239E-01 rms(prec ) = 0.72343E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0148 10.0913 3.6967 3.6967 3.3688 2.1476 2.1476 1.1016 1.1016 1.2399 1.2399 0.8610 0.8610 0.4204 0.4204 0.7071 0.7071 0.7221 0.7221 0.5927 0.5927 0.5392 0.4368 0.4368 0.0740 0.4240 0.1125 0.3919 0.3541 0.3308 0.1716 0.1716 0.1677 0.3128 0.2801 0.2801 0.2727 0.2727 0.2215 0.2215 0.2321 0.2321 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.81722757 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403011.97092544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85119692 PAW double counting = 61780.45567542 -60159.11008358 entropy T*S EENTRO = 0.00053021 eigenvalues EBANDS = -2353.35327764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.96678169 eV energy without entropy = -416.96731190 energy(sigma->0) = -416.96695843 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9949 total energy-change (2. order) :-0.1765719E-01 (-0.3490025E-04) number of electron 674.0000009 magnetization -0.1801359 augmentation part 200.2149292 magnetization -0.1607047 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.574753 electrons x Angstroem Tr[quadrupol] -14418.184803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009664 eV added-field ion interaction -59.728710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62005E-01 rms(broyden)= 0.62004E-01 rms(prec ) = 0.63466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0137 9.9981 3.7139 3.7139 3.7492 2.1432 2.1432 1.1111 1.1111 1.2590 1.2590 0.8506 0.8506 0.8191 0.8191 0.4896 0.4896 0.7313 0.7313 0.5313 0.5313 0.4618 0.4618 0.5393 0.4618 0.0766 0.3901 0.1293 0.3670 0.1677 0.1773 0.1773 0.1790 0.3325 0.3147 0.2989 0.2989 0.2723 0.2723 0.2461 0.2274 0.2274 0.2325 0.2325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.91391791 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403011.87071490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.83839537 PAW double counting = 61780.41651180 -60159.06888568 entropy T*S EENTRO = 0.00008814 eigenvalues EBANDS = -2353.55662636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.98443889 eV energy without entropy = -416.98452702 energy(sigma->0) = -416.98446826 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11190 total energy-change (2. order) :-0.1946799E-01 (-0.1137664E-03) number of electron 674.0000009 magnetization -0.0688543 augmentation part 200.2147372 magnetization -0.0463652 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.575779 electrons x Angstroem Tr[quadrupol] -14418.210656 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009699 eV added-field ion interaction -59.835277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48300E-01 rms(broyden)= 0.48299E-01 rms(prec ) = 0.49309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0192 9.8617 4.2385 3.7034 3.7034 2.1900 2.1900 1.3502 1.3502 1.0598 1.0598 0.9432 0.9432 0.8417 0.8417 0.5863 0.5863 0.7379 0.7379 0.4149 0.4149 0.5099 0.5099 0.5341 0.4739 0.4739 0.0721 0.3854 0.3696 0.3310 0.3155 0.3075 0.1472 0.1685 0.1721 0.1721 0.1906 0.1906 0.2767 0.2767 0.2669 0.2351 0.2351 0.2307 0.2466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1293.80731693 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403012.76333174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82901717 PAW double counting = 61780.32367106 -60158.97745747 entropy T*S EENTRO = -0.00013872 eigenvalues EBANDS = -2352.56585895 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.00390687 eV energy without entropy = -417.00376815 energy(sigma->0) = -417.00386063 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11373 total energy-change (2. order) :-0.1382826E-01 (-0.6789133E-04) number of electron 674.0000009 magnetization -0.0596463 augmentation part 200.2131262 magnetization -0.0592540 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.577530 electrons x Angstroem Tr[quadrupol] -14418.312547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009758 eV added-field ion interaction -58.294153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37844E-01 rms(broyden)= 0.37843E-01 rms(prec ) = 0.39110E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9376 8.4507 4.1749 2.2134 2.2134 2.1298 2.1298 1.2756 0.8389 0.8389 1.0013 1.0013 1.0161 0.8007 0.7024 0.7024 0.6292 0.5182 0.5182 0.5338 0.5338 0.4544 0.4544 0.0750 0.0750 0.3934 0.3934 0.3557 0.1690 0.1690 0.1736 0.3161 0.3083 0.2059 0.2135 0.2790 0.2546 0.2546 0.2586 0.2352 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.34838201 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403013.95986493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82038142 PAW double counting = 61780.97626276 -60159.63334800 entropy T*S EENTRO = -0.00011031 eigenvalues EBANDS = -2352.91231292 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01773514 eV energy without entropy = -417.01762482 energy(sigma->0) = -417.01769836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12568 total energy-change (2. order) :-0.1104924E-01 (-0.2370710E-03) number of electron 674.0000009 magnetization -0.0145834 augmentation part 200.2137293 magnetization -0.0072015 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.587467 electrons x Angstroem Tr[quadrupol] -14418.415114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010097 eV added-field ion interaction -59.297146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21920E-01 rms(broyden)= 0.21919E-01 rms(prec ) = 0.24539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9680 9.7317 4.4979 2.1893 2.1893 2.2606 2.2606 0.8285 0.8285 1.1803 0.9925 0.9925 0.9729 0.9729 0.7094 0.7094 0.6138 0.5164 0.5164 0.5485 0.5485 0.4491 0.4491 0.0766 0.0766 0.4339 0.3879 0.3879 0.3471 0.1693 0.1693 0.1734 0.3163 0.2005 0.2099 0.2252 0.2839 0.2386 0.2692 0.2582 0.2582 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.34504956 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403016.69474021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.81230504 PAW double counting = 61779.25433496 -60157.92242090 entropy T*S EENTRO = 0.00000878 eigenvalues EBANDS = -2349.16619645 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02878438 eV energy without entropy = -417.02879316 energy(sigma->0) = -417.02878731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10997 total energy-change (2. order) :-0.1960273E-01 (-0.2118486E-04) number of electron 674.0000009 magnetization 0.0896961 augmentation part 200.2114513 magnetization 0.0849359 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.590607 electrons x Angstroem Tr[quadrupol] -14418.457472 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010205 eV added-field ion interaction -57.851868 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18561E-01 rms(broyden)= 0.18561E-01 rms(prec ) = 0.20502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9894 9.8980 5.5673 2.1247 2.1247 2.2346 2.2346 0.8228 0.8228 1.2170 1.1067 1.1067 1.0074 1.0074 0.7040 0.7040 0.6547 0.6547 0.5151 0.5151 0.5296 0.5296 0.4540 0.4540 0.0766 0.0766 0.3892 0.3892 0.3676 0.3165 0.1746 0.1699 0.1699 0.1680 0.2070 0.3004 0.2184 0.2800 0.2360 0.2638 0.2568 0.2568 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.79022007 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403016.71495013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78924944 PAW double counting = 61779.46596215 -60158.13208979 entropy T*S EENTRO = -0.00009362 eigenvalues EBANDS = -2350.58956008 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04838711 eV energy without entropy = -417.04829349 energy(sigma->0) = -417.04835590 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10644 total energy-change (2. order) :-0.1467059E-01 (-0.1562727E-04) number of electron 674.0000009 magnetization 0.0017703 augmentation part 200.2089517 magnetization -0.0242064 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.594053 electrons x Angstroem Tr[quadrupol] -14418.452638 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010324 eV added-field ion interaction -58.189432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17428E-01 rms(broyden)= 0.17428E-01 rms(prec ) = 0.18913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0048 10.6060 5.3282 2.1585 2.1585 2.3386 2.3386 1.6197 0.8293 0.8293 1.1084 1.1084 1.0383 1.0383 0.6882 0.6882 0.7411 0.5145 0.5145 0.5799 0.5799 0.5656 0.4476 0.4476 0.0766 0.0766 0.4025 0.4025 0.3953 0.3541 0.1747 0.1715 0.1696 0.1678 0.3158 0.2069 0.2111 0.2359 0.2787 0.2787 0.2567 0.2567 0.2598 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.45253634 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403017.50866278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77630809 PAW double counting = 61780.03261998 -60158.69844798 entropy T*S EENTRO = -0.00010552 eigenvalues EBANDS = -2349.46018067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.06305770 eV energy without entropy = -417.06295218 energy(sigma->0) = -417.06302253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10080 total energy-change (2. order) :-0.1353863E-01 (-0.1591638E-04) number of electron 674.0000009 magnetization -0.0108243 augmentation part 200.2096670 magnetization -0.0173259 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.597497 electrons x Angstroem Tr[quadrupol] -14418.539483 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010444 eV added-field ion interaction -56.744072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15901E-01 rms(broyden)= 0.15901E-01 rms(prec ) = 0.17481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0177 10.7998 5.4338 2.1732 2.1732 2.5225 2.1680 2.1680 0.8386 0.8386 1.0359 1.0359 1.0845 1.0845 0.9198 0.6858 0.6858 0.6586 0.6586 0.5046 0.5046 0.5222 0.5222 0.4525 0.4525 0.0759 0.0759 0.3989 0.3989 0.3557 0.3512 0.3157 0.1676 0.1699 0.1699 0.1731 0.2002 0.2079 0.2815 0.2360 0.2585 0.2585 0.2464 0.2591 0.2538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.89777667 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403017.73383789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76073405 PAW double counting = 61778.95906321 -60157.62390203 entropy T*S EENTRO = -0.00012474 eigenvalues EBANDS = -2350.67918045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07659633 eV energy without entropy = -417.07647159 energy(sigma->0) = -417.07655475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8884 total energy-change (2. order) :-0.5264130E-02 (-0.6682402E-05) number of electron 674.0000009 magnetization -0.0444891 augmentation part 200.2099035 magnetization -0.0480472 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.598359 electrons x Angstroem Tr[quadrupol] -14418.629619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010474 eV added-field ion interaction -55.040695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15783E-01 rms(broyden)= 0.15783E-01 rms(prec ) = 0.17373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9837 10.8069 3.9380 2.6234 2.1495 2.1495 0.9885 0.9885 1.3385 1.0521 1.0521 1.0845 0.8959 0.8959 0.6933 0.6933 0.6795 0.6030 0.6030 0.4734 0.4734 0.0734 0.0734 0.4455 0.4455 0.4279 0.3864 0.1796 0.1688 0.1736 0.1713 0.2084 0.2084 0.3284 0.3172 0.2861 0.2409 0.2481 0.2481 0.2652 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.60112324 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403017.81099221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75551154 PAW double counting = 61778.89992247 -60157.56514082 entropy T*S EENTRO = -0.00010957 eigenvalues EBANDS = -2352.30504997 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08186046 eV energy without entropy = -417.08175089 energy(sigma->0) = -417.08182394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 76) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7499 total energy-change (2. order) :-0.1707718E-02 (-0.2391207E-05) number of electron 674.0000009 magnetization -0.0647303 augmentation part 200.2102634 magnetization -0.0616511 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.599429 electrons x Angstroem Tr[quadrupol] -14418.632847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010512 eV added-field ion interaction -55.139102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15871E-01 rms(broyden)= 0.15870E-01 rms(prec ) = 0.17473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9846 10.8923 3.6472 3.4853 2.1011 2.1011 0.9939 0.9939 1.2737 1.1776 1.0416 1.0416 0.9045 0.9045 0.7052 0.7052 0.6493 0.6008 0.6008 0.5929 0.4682 0.4682 0.0730 0.0730 0.4307 0.4307 0.4256 0.3428 0.1909 0.1686 0.1711 0.1742 0.1742 0.3168 0.2260 0.2260 0.2896 0.2819 0.2679 0.2623 0.2450 0.2479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.50267811 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403017.87572321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75331875 PAW double counting = 61778.58386785 -60157.24882283 entropy T*S EENTRO = -0.00010273 eigenvalues EBANDS = -2352.14165897 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08356818 eV energy without entropy = -417.08346545 energy(sigma->0) = -417.08353394 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 77) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6927 total energy-change (2. order) :-0.1300614E-02 (-0.1414604E-05) number of electron 674.0000009 magnetization -0.0564158 augmentation part 200.2105572 magnetization -0.0488795 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.600062 electrons x Angstroem Tr[quadrupol] -14418.641490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010534 eV added-field ion interaction -55.197310 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16187E-01 rms(broyden)= 0.16187E-01 rms(prec ) = 0.17842E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9962 10.9449 3.8097 3.8097 2.0998 2.0998 0.9981 0.9981 1.3064 1.3064 1.0990 1.0990 1.0185 1.0185 0.7217 0.7217 0.6689 0.6689 0.6155 0.6155 0.4573 0.4573 0.0707 0.0707 0.4321 0.4321 0.4266 0.3851 0.1700 0.1700 0.1747 0.1747 0.1728 0.1999 0.3227 0.3186 0.2210 0.2882 0.2717 0.2652 0.2456 0.2456 0.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.44444799 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403018.00544201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75259924 PAW double counting = 61778.41283825 -60157.07819348 entropy T*S EENTRO = -0.00010884 eigenvalues EBANDS = -2351.95388479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08486879 eV energy without entropy = -417.08475995 energy(sigma->0) = -417.08483251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 78) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7304 total energy-change (2. order) :-0.1428472E-02 (-0.2138664E-05) number of electron 674.0000009 magnetization -0.0314203 augmentation part 200.2101047 magnetization -0.0259315 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.600674 electrons x Angstroem Tr[quadrupol] -14419.839643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010556 eV added-field ion interaction -31.955114 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15951E-01 rms(broyden)= 0.15951E-01 rms(prec ) = 0.17687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0122 10.9263 4.6754 3.5197 2.1173 2.1173 1.6468 1.4162 0.9969 0.9969 1.0774 1.0774 1.0222 1.0222 0.9168 0.7653 0.6564 0.6564 0.5890 0.5890 0.5778 0.4520 0.4520 0.0647 0.0647 0.4332 0.4332 0.4096 0.3766 0.3159 0.3117 0.2866 0.2714 0.2573 0.2573 0.2476 0.2420 0.2249 0.1996 0.1790 0.1729 0.1698 0.1698 0.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.68662324 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403018.46609268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75181035 PAW double counting = 61778.30395112 -60156.96949987 entropy T*S EENTRO = -0.00010223 eigenvalues EBANDS = -2374.73586204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08629727 eV energy without entropy = -417.08619503 energy(sigma->0) = -417.08626319 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 79) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6852 total energy-change (2. order) :-0.5943458E-03 (-0.1298323E-05) number of electron 674.0000009 magnetization -0.0157908 augmentation part 200.2092563 magnetization -0.0155478 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.603018 electrons x Angstroem Tr[quadrupol] -14420.496360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010638 eV added-field ion interaction -19.485524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15144E-01 rms(broyden)= 0.15144E-01 rms(prec ) = 0.16699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0255 10.9103 5.5101 3.4322 2.0872 2.0872 1.8937 1.4594 0.9981 0.9981 1.0869 1.0869 1.0859 1.0859 0.8387 0.8387 0.6555 0.6555 0.6188 0.6188 0.6166 0.4539 0.4539 0.0630 0.0630 0.4296 0.4296 0.4241 0.3978 0.3775 0.1780 0.1729 0.1696 0.1696 0.1708 0.1995 0.3171 0.3038 0.2222 0.2879 0.2704 0.2644 0.2420 0.2500 0.2476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.15613078 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403018.99574437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75108484 PAW double counting = 61778.25647638 -60156.92155382 entropy T*S EENTRO = -0.00010603 eigenvalues EBANDS = -2386.67605424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08689161 eV energy without entropy = -417.08678558 energy(sigma->0) = -417.08685627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 80) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6737 total energy-change (2. order) :-0.3624010E-03 (-0.1153750E-05) number of electron 674.0000009 magnetization -0.0095236 augmentation part 200.2085712 magnetization -0.0123449 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.605475 electrons x Angstroem Tr[quadrupol] -14420.882786 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010725 eV added-field ion interaction -12.338841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14405E-01 rms(broyden)= 0.14405E-01 rms(prec ) = 0.15839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0557 10.5369 5.9574 3.4312 2.3520 1.8514 1.5007 1.2952 1.2952 1.0477 0.9659 0.9659 0.7833 0.7833 0.7152 0.6810 0.6810 0.6416 0.5052 0.5052 0.5925 0.0542 0.0542 0.4850 0.4410 0.3768 0.1726 0.1726 0.1692 0.1692 0.1863 0.3414 0.3414 0.3161 0.3025 0.2839 0.2768 0.2586 0.2407 0.2477 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.30272683 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403019.50044381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75049779 PAW double counting = 61778.15362861 -60156.81809363 entropy T*S EENTRO = -0.00010432 eigenvalues EBANDS = -2393.31834033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08725401 eV energy without entropy = -417.08714969 energy(sigma->0) = -417.08721924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 81) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5444 total energy-change (2. order) :-0.9340134E-04 (-0.5609747E-06) number of electron 674.0000009 magnetization -0.0085377 augmentation part 200.2081782 magnetization -0.0125155 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.606967 electrons x Angstroem Tr[quadrupol] -14421.174885 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010778 eV added-field ion interaction -6.936335 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13903E-01 rms(broyden)= 0.13903E-01 rms(prec ) = 0.15306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0479 10.5668 6.1997 3.4643 2.3716 1.8193 1.5847 1.2856 1.2856 1.0151 1.0151 0.9667 0.7900 0.7900 0.7025 0.7025 0.6818 0.5200 0.5200 0.5982 0.5982 0.0586 0.0586 0.5108 0.4211 0.3839 0.3538 0.3538 0.1718 0.1718 0.1689 0.1698 0.1895 0.3180 0.3066 0.2740 0.2740 0.2834 0.2834 0.2357 0.2477 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.70517995 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403019.85093812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75018577 PAW double counting = 61778.07297531 -60156.73698751 entropy T*S EENTRO = -0.00010392 eigenvalues EBANDS = -2398.37053375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08734741 eV energy without entropy = -417.08724350 energy(sigma->0) = -417.08731277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 82) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4848 total energy-change (2. order) :-0.5269687E-04 (-0.2497884E-06) number of electron 674.0000009 magnetization -0.0102908 augmentation part 200.2079944 magnetization -0.0143470 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.607912 electrons x Angstroem Tr[quadrupol] -14420.354481 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010812 eV added-field ion interaction -23.271237 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13683E-01 rms(broyden)= 0.13683E-01 rms(prec ) = 0.15053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0563 10.7876 6.4194 3.4953 2.4523 1.7356 1.7356 1.4131 1.4131 1.1385 0.9253 0.9253 0.8626 0.8626 0.6397 0.6397 0.6810 0.6810 0.6803 0.5891 0.0652 0.0652 0.5092 0.5092 0.4000 0.4000 0.3894 0.3838 0.1928 0.1788 0.1698 0.1698 0.1710 0.1710 0.3187 0.3187 0.3028 0.2842 0.2659 0.2449 0.2522 0.2485 0.2753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.37024359 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403020.00844633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74997520 PAW double counting = 61778.03710478 -60156.70091509 entropy T*S EENTRO = -0.00010377 eigenvalues EBANDS = -2381.87813334 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08740011 eV energy without entropy = -417.08729634 energy(sigma->0) = -417.08736552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 83) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5389 total energy-change (2. order) :-0.5136103E-04 (-0.3659212E-06) number of electron 674.0000009 magnetization -0.0129638 augmentation part 200.2077420 magnetization -0.0163547 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.609127 electrons x Angstroem Tr[quadrupol] -14420.182856 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010855 eV added-field ion interaction -26.952564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13260E-01 rms(broyden)= 0.13260E-01 rms(prec ) = 0.14631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0607 10.8860 6.4522 3.5503 2.4675 1.9941 1.7697 1.4098 1.4098 1.1168 0.9264 0.9264 0.9243 0.9243 0.7790 0.7790 0.6822 0.6822 0.6872 0.0395 0.5882 0.4550 0.4550 0.4832 0.4832 0.0738 0.4168 0.3862 0.1693 0.1693 0.1713 0.1713 0.1810 0.1884 0.3299 0.3299 0.3080 0.2963 0.2827 0.2761 0.2396 0.2476 0.2476 0.2520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.68887330 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403020.28723879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74960640 PAW double counting = 61777.97091546 -60156.63442315 entropy T*S EENTRO = -0.00010018 eigenvalues EBANDS = -2377.91795935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08745147 eV energy without entropy = -417.08735129 energy(sigma->0) = -417.08741808 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 84) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5759 total energy-change (2. order) :-0.4566301E-04 (-0.6743321E-06) number of electron 674.0000009 magnetization -0.0129098 augmentation part 200.2072571 magnetization -0.0153977 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.610854 electrons x Angstroem Tr[quadrupol] -14420.109520 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010917 eV added-field ion interaction -28.851573 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12532E-01 rms(broyden)= 0.12532E-01 rms(prec ) = 0.13898E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0524 10.9853 6.5320 3.5432 2.5303 2.0090 1.7082 1.4079 1.4079 1.0635 1.0635 0.9707 0.9707 0.7692 0.7692 0.8472 0.0131 0.6820 0.6820 0.6999 0.6064 0.4757 0.4757 0.5249 0.5249 0.1075 0.4164 0.1670 0.1670 0.1706 0.1706 0.1739 0.1915 0.3734 0.3423 0.3423 0.2196 0.3141 0.2960 0.2755 0.2755 0.2885 0.2518 0.2512 0.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.78980307 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403020.71524946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74870057 PAW double counting = 61777.88070205 -60156.54386387 entropy T*S EENTRO = -0.00009220 eigenvalues EBANDS = -2375.59037214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08749713 eV energy without entropy = -417.08740494 energy(sigma->0) = -417.08746640 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 85) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4902 total energy-change (2. order) :-0.3689638E-05 (-0.3541340E-06) number of electron 674.0000009 magnetization -0.0129098 augmentation part 200.2072571 magnetization -0.0153977 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.612070 electrons x Angstroem Tr[quadrupol] -14420.121263 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010960 eV added-field ion interaction -28.908987 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.73234539 Ewald energy TEWEN = 352976.39224153 -Hartree energ DENC = -403021.00746196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.74821831 PAW double counting = 61777.84883190 -60156.51178211 entropy T*S EENTRO = -0.00008760 eigenvalues EBANDS = -2375.24043961 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08750082 eV energy without entropy = -417.08741322 energy(sigma->0) = -417.08747162 -------------------------------------------------------------------------------------------------------- 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 -73.5944 2 -73.5866 3 -73.5864 4 -73.5919 5 -73.5968 6 -73.5943 7 -73.5923 8 -73.5996 9 -73.6012 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0.00000 412 5.6481 0.00000 413 5.6767 0.00000 414 5.7109 0.00000 415 5.7915 0.00000 416 5.8541 0.00000 417 5.9773 0.00000 418 6.0704 0.00000 419 6.1031 0.00000 420 6.1061 0.00000 421 6.1662 0.00000 422 6.1945 0.00000 423 6.2141 0.00000 424 6.2296 0.00000 425 6.2950 0.00000 426 6.3504 0.00000 427 6.5389 0.00000 428 6.6030 0.00000 429 6.6212 0.00000 430 6.6470 0.00000 431 6.6696 0.00000 432 6.6983 0.00000 433 6.7817 0.00000 434 6.8004 0.00000 435 6.8435 0.00000 436 6.8558 0.00000 437 7.0256 0.00000 438 7.1878 0.00000 439 7.2447 0.00000 440 7.2716 0.00000 441 7.2978 0.00000 442 7.3744 0.00000 443 7.3863 0.00000 444 7.4215 0.00000 445 7.4761 0.00000 446 7.5076 0.00000 447 7.5437 0.00000 448 7.5995 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.0829 1.00000 2 -21.5702 1.00000 3 -21.0493 1.00000 4 -20.5419 1.00000 5 -11.2075 1.00000 6 -9.3102 1.00000 7 -9.0148 1.00000 8 -8.6206 1.00000 9 -8.4269 1.00000 10 -8.0137 1.00000 11 -8.0104 1.00000 12 -7.9412 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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) -37.70383 E6 (eV) : -19.9337 E8 (eV) : -17.7701 % 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 388580.84957387850.24826************ -491.43769 -129.23622 122.06168 Hartree398970.88165398412.70481************ -310.02943 -129.26150 98.24714 E(xc) -2990.95603 -2991.59489 -3010.18856 -0.70455 0.04565 0.09009 Local ************************805588.87825 781.60109 251.30056 -220.86492 n-local 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-.706E+02 0.298E+03 -.494E+01 0.642E+01 -.176E+01 -.271E-02 -.929E-03 0.544E-01 -.564E+02 -.639E+02 -.280E+03 0.606E+02 0.690E+02 0.276E+03 -.424E+01 -.497E+01 0.333E+01 -.275E-02 -.821E-02 0.374E-01 -.395E+02 0.248E+02 -.313E+03 0.471E+02 -.278E+02 0.315E+03 -.740E+01 0.295E+01 -.209E+01 0.163E-01 -.470E-02 0.381E-01 0.182E+02 -.940E+02 -.325E+03 -.185E+02 0.102E+03 0.327E+03 0.160E+00 -.804E+01 -.196E+01 0.911E-02 -.631E-02 0.246E-01 -.151E+02 -.542E+02 -.177E+04 -.250E+02 0.605E+02 0.178E+04 0.397E+02 -.620E+01 -.108E+02 0.869E-02 -.412E-01 0.289E+00 0.168E+03 0.457E+00 -.183E+04 -.202E+03 -.255E+02 0.181E+04 0.340E+02 0.250E+02 0.161E+02 0.652E-01 -.220E-01 0.166E+00 -.222E+03 0.205E+03 -.151E+04 0.251E+03 -.234E+03 0.149E+04 -.286E+02 0.281E+02 0.269E+02 -.160E+00 0.154E+00 0.224E+00 0.235E+03 -.747E+02 -.156E+04 -.282E+03 0.900E+02 0.154E+04 0.450E+02 -.150E+02 0.176E+02 0.245E+00 -.787E-01 0.148E+00 -.106E+03 -.422E+02 -.169E+04 0.107E+03 0.445E+02 0.170E+04 -.798E+00 -.283E+01 -.613E+01 -.194E-01 -.130E-01 -.125E-01 ----------------------------------------------------------------------------------------------- -.734E+02 -.261E+02 -.489E+02 0.142E-12 0.284E-12 0.523E-11 0.732E+02 0.261E+02 0.417E+02 0.159E+00 -.180E-01 0.722E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00291 6.36598 0.01783 0.001980 -0.001988 -0.013762 9.61899 8.76632 0.01506 -0.000109 0.000628 -0.011154 8.23266 6.36673 0.01477 0.001772 -0.000599 -0.016404 6.84465 8.76697 0.02249 -0.000512 0.000156 -0.012106 12.38858 3.96419 0.01881 0.002473 -0.001815 -0.010648 11.00454 1.56190 0.02923 0.002128 -0.002836 -0.004935 9.61856 3.96382 0.01874 0.001912 -0.002974 -0.014067 2.68977 1.56592 0.02236 0.002320 -0.001629 -0.005751 15.16067 8.76616 0.02760 0.000359 -0.001613 -0.013247 13.77252 6.36728 0.01501 0.000661 -0.001721 -0.008391 12.38821 8.76511 0.02199 0.002428 -0.003655 -0.006918 5.45914 6.36651 0.01290 -0.000789 0.001852 -0.016079 8.23148 1.56177 0.02501 0.001967 -0.004726 -0.009724 6.84675 3.96330 0.01582 0.000461 -0.002436 -0.021999 5.46029 1.56293 0.02588 -0.001130 -0.000646 -0.002887 4.07375 3.96400 0.01533 0.000163 -0.002889 -0.004506 12.38898 7.16121 2.31641 0.002879 0.001393 -0.005758 11.00551 4.75854 2.31194 0.005300 0.001068 -0.020413 9.62005 7.16427 2.30985 0.007217 0.001932 -0.027026 13.77601 4.76089 2.30784 0.004654 -0.000160 -0.008680 11.00500 9.56168 2.32171 0.004723 0.005082 -0.009144 4.08088 2.36461 2.32302 0.017252 0.010300 0.017682 8.23551 9.56746 2.31177 0.001215 0.010577 -0.014298 12.39512 2.36064 2.32230 0.004688 0.001063 -0.012888 8.23255 4.76034 2.30518 -0.000502 -0.004293 -0.030007 6.84498 7.16164 2.30742 -0.003340 -0.000611 -0.036385 5.46032 4.76000 2.30389 -0.000689 -0.006901 -0.011776 15.16035 7.15972 2.31289 -0.000718 0.000680 -0.012309 9.61895 2.35764 2.31868 -0.004389 0.001088 -0.019490 13.77422 9.56119 2.32442 -0.000777 0.001959 -0.007067 6.84704 2.36112 2.31948 -0.003698 0.003725 -0.007359 16.54791 9.55803 2.32982 -0.002946 0.006294 -0.011781 5.46671 3.15679 4.57924 0.018262 0.009959 0.029636 4.06997 5.55519 4.55257 -0.006111 -0.000857 -0.014998 2.68940 3.15513 4.57794 0.009801 0.000616 -0.012730 12.38630 5.55252 4.56660 0.005630 0.001669 -0.012862 6.84666 0.75722 4.58534 -0.002925 -0.003737 -0.010126 11.00385 7.95997 4.57742 0.003084 0.004249 -0.014573 4.07485 0.76090 4.58095 0.008193 0.016091 -0.010839 13.77543 7.96354 4.57453 0.004625 0.005769 -0.008645 9.62512 5.55525 4.55470 0.016256 -0.001078 -0.057496 8.23738 3.15280 4.56410 0.005531 0.001061 -0.023322 6.84799 5.55753 4.54458 -0.001750 0.014789 -0.034552 11.00999 3.14675 4.57033 0.016418 -0.009630 -0.039812 8.23192 7.97863 4.55062 -0.002724 0.045049 -0.071662 1.30268 0.75849 4.58367 0.002947 0.012299 -0.007652 5.46071 7.95793 4.57788 -0.000187 0.017927 -0.031987 9.61925 0.75564 4.58672 0.002185 0.005130 -0.014644 6.84262 3.94691 6.83596 -0.004401 0.011761 -0.033154 5.45639 1.54429 6.88574 -0.010833 -0.020990 0.005907 4.05428 3.95034 6.84922 -0.027248 0.012252 0.014612 8.23364 1.54972 6.88264 0.006880 -0.005889 -0.025974 5.45635 6.36453 6.82581 -0.013944 0.033526 -0.040210 15.15623 8.75709 6.88866 -0.003353 0.012201 -0.006806 13.75697 6.36318 6.84309 -0.002346 0.007434 0.003120 12.38659 8.75834 6.88484 0.004948 -0.000740 -0.002311 2.68308 1.54892 6.88420 0.003066 0.007179 -0.003592 12.38304 3.95329 6.87497 0.019922 0.003740 -0.008517 11.00193 1.55068 6.88770 0.014458 -0.001261 -0.010676 9.63958 3.94855 6.84060 0.043511 0.006426 -0.083402 9.61919 8.76204 6.87723 0.020336 0.040096 -0.009023 8.25576 6.39665 6.78666 0.044592 0.080637 -0.137114 6.84758 8.76109 6.88010 -0.005476 0.030907 -0.012649 11.00442 6.35730 6.87299 0.025348 0.012906 -0.011681 8.20890 4.03102 9.35135 0.122380 -0.302462 0.099849 8.18826 5.43325 8.68605 -0.009084 0.147717 -0.045010 5.56860 4.87889 9.54485 0.139937 0.020339 0.028885 4.68799 6.15013 9.52720 -0.102077 0.108378 0.030707 7.60837 4.77491 9.15362 -0.334036 0.044652 -0.081924 4.68108 5.20597 9.28921 -0.063188 -0.048576 0.112525 8.58700 3.36428 11.12078 0.103912 0.000313 0.650254 6.49161 4.60340 11.47844 -0.770407 0.219771 0.461914 7.76450 4.19138 12.00315 0.670915 -0.545931 -0.170187 ----------------------------------------------------------------------------------- total drift: -0.002763 -0.001000 -0.012018 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.7913266775 eV energy without entropy= -454.7912390766 energy(sigma->0) = -454.79129748 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.374 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 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 0.213 7.204 7.791 13 0.375 0.214 7.203 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 7.791 17 0.365 0.273 7.198 7.836 18 0.366 0.274 7.197 7.837 19 0.365 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 7.837 23 0.366 0.274 7.198 7.837 24 0.366 0.274 7.196 7.836 25 0.366 0.274 7.198 7.838 26 0.365 0.274 7.199 7.838 27 0.366 0.274 7.199 7.839 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.198 7.837 30 0.365 0.273 7.197 7.836 31 0.366 0.274 7.198 7.837 32 0.366 0.273 7.196 7.835 33 0.367 0.277 7.190 7.833 34 0.366 0.274 7.200 7.841 35 0.366 0.275 7.194 7.836 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.199 7.836 38 0.365 0.272 7.199 7.835 39 0.365 0.273 7.199 7.837 40 0.365 0.273 7.199 7.836 41 0.367 0.275 7.199 7.841 42 0.366 0.275 7.199 7.840 43 0.367 0.275 7.200 7.843 44 0.366 0.275 7.199 7.840 45 0.367 0.275 7.203 7.844 46 0.366 0.274 7.198 7.838 47 0.366 0.275 7.195 7.835 48 0.365 0.273 7.199 7.837 49 0.361 0.219 7.209 7.789 50 0.374 0.213 7.207 7.795 51 0.365 0.212 7.210 7.788 52 0.375 0.214 7.206 7.795 53 0.368 0.216 7.214 7.798 54 0.375 0.214 7.205 7.794 55 0.376 0.215 7.208 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.215 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.376 0.215 7.202 7.793 60 0.377 0.217 7.217 7.811 61 0.377 0.217 7.201 7.795 62 0.385 0.228 7.227 7.840 63 0.375 0.215 7.204 7.795 64 0.376 0.216 7.204 7.796 65 1.172 0.668 0.363 2.203 66 1.171 0.686 0.351 2.208 67 1.161 0.650 0.353 2.164 68 1.182 0.633 0.354 2.170 69 0.149 0.639 0.000 0.788 70 0.147 0.639 0.000 0.787 71 0.155 0.622 0.000 0.777 72 0.155 0.624 0.000 0.779 73 0.520 0.701 0.108 1.329 -------------------------------------------------- tot 29.51 21.50 462.43 513.44 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 -0.001 -0.000 -0.001 -------------------------------------------------- tot -0.00 -0.00 0.01 0.01 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): 8090.248 User time (sec): 6396.544 System time (sec): 1693.704 Elapsed time (sec): 8095.199 Maximum memory used (kb): 213732. Average memory used (kb): N/A Minor page faults: 230392 Major page faults: 0 Voluntary context switches: 4356