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 2024.09.27 17:56:23 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 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 0.000- 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 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 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 5 2.77 8 2.77 7 2.77 13 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 3 2.77 13 2.77 25 2.79 18 2.80 29 2.80 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 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- 2 2.77 10 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 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 28 2.80 27 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 13 2.77 15 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 22 2.80 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 17 2.77 24 2.77 29 2.77 44 2.78 19 2.78 5 2.79 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 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 24 2.77 18 2.77 36 2.77 28 2.77 17 2.77 27 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 38 2.77 17 2.77 39 2.77 37 2.77 31 2.77 22 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.76 31 2.77 39 2.77 23 2.77 24 2.77 21 2.77 20 2.77 15 2.80 8 2.81 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78 46 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 2.76 20 2.77 22 2.77 18 2.77 46 2.77 29 2.78 32 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 26 2.78 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 2.78 19 2.78 47 2.78 23 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77 33 2.78 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 30 2.77 27 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 24 2.78 48 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 29 2.77 31 2.77 17 2.77 48 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 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77 37 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.76 48 2.77 46 2.77 26 2.77 29 2.77 28 2.77 30 2.77 23 2.78 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 39 2.77 43 2.77 34 2.77 35 2.78 42 2.78 27 2.78 51 2.79 50 2.82 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 47 2.78 43 2.78 53 2.79 55 2.80 51 2.80 35 0.078 0.329 0.158- 24 2.76 44 2.76 22 2.76 39 2.77 46 2.77 51 2.77 34 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 35 2.77 34 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 39 2.77 38 2.77 21 2.77 42 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 41 2.77 17 2.77 37 2.77 45 2.77 40 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 22 2.77 33 2.77 37 2.77 21 2.77 46 2.77 38 2.77 23 2.77 50 2.80 61 2.80 57 2.81 40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 19 2.77 25 2.77 38 2.77 42 2.77 43 2.78 44 2.78 45 2.79 60 2.80 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78 49 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 53 2.79 49 2.80 44 0.829 0.328 0.157- 46 2.76 24 2.76 29 2.76 35 2.76 48 2.77 42 2.77 36 2.77 18 2.78 41 2.78 60 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77 43 2.78 41 2.79 63 2.82 61 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.77 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 46 2.77 43 2.77 28 2.78 26 2.78 34 2.78 63 2.81 54 2.81 48 0.828 0.079 0.158- 42 2.77 44 2.77 40 2.77 32 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 2.72 33 2.76 52 2.77 50 2.78 42 2.78 53 2.79 60 2.79 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80 33 2.82 51 0.160 0.412 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.79 53 2.79 33 2.79 49 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 68 2.78 49 2.79 34 2.79 55 2.79 43 2.79 51 2.79 62 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 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 64 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.80 36 2.81 59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.412 0.236- 58 2.75 59 2.76 64 2.77 44 2.78 52 2.78 49 2.79 42 2.80 41 2.80 62 2.80 61 0.411 0.913 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.665 0.235- 66 2.20 61 2.75 64 2.75 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79 60 2.80 49 2.81 63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 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- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.81 65 0.539 0.404 0.322- 69 1.02 66 1.61 66 0.452 0.560 0.302- 69 0.92 65 1.61 62 2.20 49 2.72 67 0.249 0.504 0.328- 70 0.97 68 1.55 68 0.104 0.638 0.327- 70 0.97 67 1.55 53 2.78 69 0.448 0.496 0.321- 66 0.92 65 1.02 70 0.152 0.540 0.320- 68 0.97 67 0.97 71 0.601 0.370 0.378- 72 0.329 0.502 0.395- 73 0.476 0.426 0.405- 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) 0.660859690 0.663099570 0.000663480 0.411082170 0.913059800 0.000498450 0.411049130 0.663145530 0.000634010 0.160832380 0.913152610 0.000814150 0.910880410 0.412942700 0.000712390 0.911222440 0.162753060 0.001014210 0.661136870 0.412920480 0.000742940 0.161124440 0.163084140 0.000774560 0.910867670 0.913056160 0.000953890 0.910606330 0.663197580 0.000540930 0.660874730 0.912950880 0.000724420 0.160821110 0.663129120 0.000492470 0.661116570 0.162674510 0.000883080 0.411220040 0.412791630 0.000633180 0.411090410 0.162846260 0.000929390 0.161035050 0.412825220 0.000633800 0.744475670 0.745916230 0.079770540 0.744892790 0.495626990 0.079707780 0.494605960 0.746229270 0.079610120 0.994540570 0.495866260 0.079460740 0.494725340 0.995805750 0.079935650 0.245025260 0.246213060 0.080033790 0.244690170 0.996468200 0.079611480 0.995218890 0.245764520 0.079939140 0.494799060 0.495776800 0.079456720 0.244381320 0.745994220 0.079459340 0.244691010 0.495688420 0.079364460 0.994538540 0.745749140 0.079621750 0.744993420 0.245449810 0.079832190 0.744437830 0.995837930 0.080032130 0.494656110 0.245838480 0.079922430 0.994838050 0.995535840 0.080207950 0.328539340 0.328784160 0.157656390 0.077854640 0.578569460 0.156716360 0.078248430 0.328608540 0.157617670 0.828059370 0.578291460 0.157297410 0.578071750 0.078854890 0.157888040 0.578022420 0.828939150 0.157676780 0.327951190 0.079280080 0.157773750 0.827794240 0.829475080 0.157480990 0.578908470 0.578625470 0.157003900 0.579297680 0.328284300 0.157158640 0.328313310 0.579079220 0.156535810 0.829386450 0.327594230 0.157463110 0.327065240 0.830879170 0.156851500 0.078094070 0.079042450 0.157868370 0.078074500 0.828974260 0.157640370 0.828456860 0.078621770 0.157940330 0.412011140 0.411051280 0.235259040 0.411650990 0.160867290 0.237113770 0.159662480 0.411613880 0.235924800 0.661966050 0.161337790 0.236949110 0.161118760 0.662738750 0.235096490 0.911043550 0.912089760 0.237164110 0.909567190 0.662794670 0.235554950 0.661253070 0.912068200 0.237065610 0.161278310 0.161371630 0.237117850 0.911057060 0.411698440 0.236791070 0.911647330 0.161494500 0.237252630 0.663418570 0.411510240 0.235908760 0.411355950 0.912649990 0.236869760 0.411954680 0.664831590 0.234509730 0.161464000 0.912594780 0.236935830 0.661578620 0.662257120 0.236797150 0.539442070 0.403733070 0.321903320 0.452043320 0.560175010 0.301797280 0.248941140 0.503952330 0.327854810 0.104320000 0.638457490 0.326866060 0.448053870 0.495941830 0.320982560 0.151813550 0.540018940 0.319961770 0.601039820 0.369732380 0.377603330 0.328929670 0.502248450 0.395030700 0.476085530 0.425796160 0.405289960 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) 0.66085969 0.66309957 0.00066348 0.41108217 0.91305980 0.00049845 0.41104913 0.66314553 0.00063401 0.16083238 0.91315261 0.00081415 0.91088041 0.41294270 0.00071239 0.91122244 0.16275306 0.00101421 0.66113687 0.41292048 0.00074294 0.16112444 0.16308414 0.00077456 0.91086767 0.91305616 0.00095389 0.91060633 0.66319758 0.00054093 0.66087473 0.91295088 0.00072442 0.16082111 0.66312912 0.00049247 0.66111657 0.16267451 0.00088308 0.41122004 0.41279163 0.00063318 0.41109041 0.16284626 0.00092939 0.16103505 0.41282522 0.00063380 0.74447567 0.74591623 0.07977054 0.74489279 0.49562699 0.07970778 0.49460596 0.74622927 0.07961012 0.99454057 0.49586626 0.07946074 0.49472534 0.99580575 0.07993565 0.24502526 0.24621306 0.08003379 0.24469017 0.99646820 0.07961148 0.99521889 0.24576452 0.07993914 0.49479906 0.49577680 0.07945672 0.24438132 0.74599422 0.07945934 0.24469101 0.49568842 0.07936446 0.99453854 0.74574914 0.07962175 0.74499342 0.24544981 0.07983219 0.74443783 0.99583793 0.08003213 0.49465611 0.24583848 0.07992243 0.99483805 0.99553584 0.08020795 0.32853934 0.32878416 0.15765639 0.07785464 0.57856946 0.15671636 0.07824843 0.32860854 0.15761767 0.82805937 0.57829146 0.15729741 0.57807175 0.07885489 0.15788804 0.57802242 0.82893915 0.15767678 0.32795119 0.07928008 0.15777375 0.82779424 0.82947508 0.15748099 0.57890847 0.57862547 0.15700390 0.57929768 0.32828430 0.15715864 0.32831331 0.57907922 0.15653581 0.82938645 0.32759423 0.15746311 0.32706524 0.83087917 0.15685150 0.07809407 0.07904245 0.15786837 0.07807450 0.82897426 0.15764037 0.82845686 0.07862177 0.15794033 0.41201114 0.41105128 0.23525904 0.41165099 0.16086729 0.23711377 0.15966248 0.41161388 0.23592480 0.66196605 0.16133779 0.23694911 0.16111876 0.66273875 0.23509649 0.91104355 0.91208976 0.23716411 0.90956719 0.66279467 0.23555495 0.66125307 0.91206820 0.23706561 0.16127831 0.16137163 0.23711785 0.91105706 0.41169844 0.23679107 0.91164733 0.16149450 0.23725263 0.66341857 0.41151024 0.23590876 0.41135595 0.91264999 0.23686976 0.41195468 0.66483159 0.23450973 0.16146400 0.91259478 0.23693583 0.66157862 0.66225712 0.23679715 0.53944207 0.40373307 0.32190332 0.45204332 0.56017501 0.30179728 0.24894114 0.50395233 0.32785481 0.10432000 0.63845749 0.32686606 0.44805387 0.49594183 0.32098256 0.15181355 0.54001894 0.31996177 0.60103982 0.36973238 0.37760333 0.32892967 0.50224845 0.39503070 0.47608553 0.42579616 0.40528996 position of ions in cartesian coordinates (Angst): 11.00274350 6.36677468 0.01927569 9.61912719 8.76677694 0.01448117 8.23337381 6.36721597 0.01841952 6.84514751 8.76766806 0.02365302 12.38796609 3.96488438 0.02069665 11.00484457 1.56267944 0.02946525 9.61896148 3.96467104 0.02158420 2.69041906 1.56585831 0.02250284 15.16017842 8.76674199 0.02771281 13.77220261 6.36771573 0.01571532 12.38794830 8.76573114 0.02104615 5.45903003 6.36705841 0.01430744 8.23151059 1.56192524 0.02565560 6.84744453 3.96343388 0.01839541 5.46044787 1.56357430 0.02700102 4.07385500 3.96375639 0.01841342 12.38887539 7.16194186 2.31752658 11.00603426 4.75878061 2.31570325 9.62033045 7.16494753 2.31286599 13.77518038 4.76107796 2.30852614 11.00516855 9.56126520 2.32232342 4.08143993 2.36402367 2.32517463 8.23672611 9.56762573 2.31290550 12.39627455 2.35971699 2.32242482 8.23410077 4.76021901 2.30840935 6.84481213 7.16269069 2.30848547 5.46068813 4.75937043 2.30572898 15.16037094 7.16033754 2.31320387 9.62030543 2.35669529 2.31931766 13.77388412 9.56157417 2.32512640 6.84699551 2.36042712 2.32193935 16.54837147 9.55867365 2.33023439 5.46508081 3.15683309 4.58029837 4.07043697 5.55515575 4.55298823 2.68915721 3.15514687 4.57917346 12.38634003 5.55248653 4.56986913 6.84615124 0.75712810 4.58702836 11.00365834 7.95908946 4.58089075 4.07544685 0.76121058 4.58370796 13.77582421 7.96423521 4.57520258 9.62588071 5.55569354 4.56134196 8.24244227 3.15203367 4.56583753 6.85007280 5.56005023 4.54774282 11.01132586 3.14540794 4.57468312 8.23207582 7.97771663 4.55691437 1.30398888 0.75892896 4.58645690 5.46098083 7.95942657 4.57983295 9.62085340 0.75488979 4.58854751 6.84656784 3.94672384 6.83484251 5.45569264 1.54457315 6.88872689 4.05192245 3.95212567 6.85418445 8.23351865 1.54909067 6.88394312 5.46016605 6.36331026 6.83012004 15.15677119 8.75746307 6.89018939 13.75844826 6.36384718 6.84343941 12.38724983 8.75725606 6.88732773 2.68263179 1.54941559 6.88884543 12.38302709 3.95293757 6.87935168 11.00257852 1.55059533 6.89276111 9.63644087 3.95113056 6.85371845 9.61989080 8.76284214 6.88163782 8.25276014 6.38340474 6.81307325 6.84905791 8.76231204 6.88355731 11.00604413 6.35868587 6.87952832 8.21881358 3.87645778 9.35206782 8.11706041 5.37854077 8.76793886 5.55361946 4.83871666 9.52497296 4.69584200 6.13017286 9.49624739 7.71675640 4.76180355 9.32531752 4.67670909 5.18501153 9.29566111 8.71326051 3.54999892 10.97028745 6.43099885 4.82235679 11.47659458 7.63869163 4.08829735 11.77465082 -------------------------------------------------------------------------------------------------------- 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 4619 (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) : 0.4228780E+04 (-0.2538743E+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] -14423.943791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635378 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403560.27129733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90438033 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00145740 eigenvalues EBANDS = 2467.33577294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.77986600 eV energy without entropy = 4228.78132340 energy(sigma->0) = 4228.78035180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4331565E+04 (-0.3927019E+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] -14423.943791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635378 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403560.27129733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90438033 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00116066 eigenvalues EBANDS = -1864.22989703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.78550724 eV energy without entropy = -102.78434658 energy(sigma->0) = -102.78512035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10248 total energy-change (2. order) :-0.3235588E+03 (-0.3021231E+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] -14423.943791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635378 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403560.27129733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90438033 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01007996 eigenvalues EBANDS = -2187.79991692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.34428652 eV energy without entropy = -426.35436647 energy(sigma->0) = -426.34764650 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10704 total energy-change (2. order) :-0.8476815E+01 (-0.8374935E+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] -14423.943791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004061 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635378 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403560.27129733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90438033 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01064326 eigenvalues EBANDS = -2196.27729482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.82110111 eV energy without entropy = -434.83174437 energy(sigma->0) = -434.82464886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.2972477E+00 (-0.2964891E+00) number of electron 674.0000009 magnetization 69.8677157 augmentation part 188.3420868 magnetization 53.6692367 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14423.943791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004061 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99988E+01 rms(broyden)= 0.99983E+01 rms(prec ) = 0.10075E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635378 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403560.27129733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90438033 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01065527 eigenvalues EBANDS = -2196.57455458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.11834885 eV energy without entropy = -435.12900412 energy(sigma->0) = -435.12190061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9720 total energy-change (2. order) : 0.4565052E+02 (-0.1125135E+02) number of electron 674.0000009 magnetization 67.2552520 augmentation part 199.5525917 magnetization 50.7052283 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.879475 electrons x Angstroem Tr[quadrupol] -14410.762440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.022628 eV added-field ion interaction 10.023521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73623E+01 rms(broyden)= 0.73617E+01 rms(prec ) = 0.79574E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8856 0.8856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.65318491 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -402720.54201313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.60849991 PAW double counting = 52111.78838832 -50403.78473339 entropy T*S EENTRO = 0.00364471 eigenvalues EBANDS = -2915.49898923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.46782795 eV energy without entropy = -389.47147266 energy(sigma->0) = -389.46904285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11458 total energy-change (2. order) :-0.4481472E+03 (-0.4756629E+02) number of electron 674.0000008 magnetization 65.7955561 augmentation part 181.5113909 magnetization 45.3936739 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.870995 electrons x Angstroem Tr[quadrupol] -14431.847931 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.381172 eV added-field ion interaction -78.309836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15260E+02 rms(broyden)= 0.15260E+02 rms(prec ) = 0.20606E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5870 1.0364 0.1376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1273.96128455 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403539.97927334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.64796418 PAW double counting = 55856.37307338 -54179.47160936 entropy T*S EENTRO = -0.00555629 eigenvalues EBANDS = -2416.44512752 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -837.61505443 eV energy without entropy = -837.60949814 energy(sigma->0) = -837.61320233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9924 total energy-change (2. order) : 0.3424570E+03 (-0.1091653E+02) number of electron 674.0000009 magnetization 62.8300944 augmentation part 194.7939093 magnetization 51.7012618 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.357255 electrons x Angstroem Tr[quadrupol] -14428.426821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.053893 eV added-field ion interaction 31.667083 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92009E+01 rms(broyden)= 0.92006E+01 rms(prec ) = 0.10354E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6128 1.3650 0.3075 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1385.26548308 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403369.74107674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.47746062 PAW double counting = 57774.77018925 -56121.92453475 entropy T*S EENTRO = 0.01276131 eigenvalues EBANDS = -2331.32256453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.15809180 eV energy without entropy = -495.17085310 energy(sigma->0) = -495.16234557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10204 total energy-change (2. order) : 0.6728876E+02 (-0.7076969E+01) number of electron 674.0000009 magnetization 59.7760857 augmentation part 199.9538466 magnetization 50.9522969 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.822866 electrons x Angstroem Tr[quadrupol] -14405.847900 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019809 eV added-field ion interaction -24.109146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62833E+01 rms(broyden)= 0.62829E+01 rms(prec ) = 0.85861E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7207 1.7162 0.7008 0.3444 0.1216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.52333721 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -402658.65225253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96019525 PAW double counting = 60656.96303357 -59035.37022934 entropy T*S EENTRO = 0.00656077 eigenvalues EBANDS = -2893.60417035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.86933545 eV energy without entropy = -427.87589622 energy(sigma->0) = -427.87152237 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10303 total energy-change (2. order) : 0.5497630E+02 (-0.3955660E+01) number of electron 674.0000009 magnetization 57.5388650 augmentation part 199.9449850 magnetization 42.2768305 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -2.118411 electrons x Angstroem Tr[quadrupol] -14434.575085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.131289 eV added-field ion interaction -74.708430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33402E+01 rms(broyden)= 0.33399E+01 rms(prec ) = 0.46510E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7161 1.7951 0.6688 0.6688 0.3235 0.1244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1278.81257353 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403371.26930791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.53126718 PAW double counting = 61327.97115887 -59700.43705972 entropy T*S EENTRO = -0.00788030 eigenvalues EBANDS = -2086.79797607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.89303446 eV energy without entropy = -372.88515416 energy(sigma->0) = -372.89040769 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10431 total energy-change (2. order) :-0.1260184E+02 (-0.1914635E+01) number of electron 674.0000009 magnetization 55.9630597 augmentation part 200.7913633 magnetization 40.3409228 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.101858 electrons x Angstroem Tr[quadrupol] -14439.284606 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000304 eV added-field ion interaction -3.592149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44685E+01 rms(broyden)= 0.44677E+01 rms(prec ) = 0.59961E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7196 2.1891 0.7215 0.4964 0.4964 0.1248 0.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.05984005 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403389.53945665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.86006950 PAW double counting = 61937.93307242 -60314.25664787 entropy T*S EENTRO = -0.02316906 eigenvalues EBANDS = -2144.83276920 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.49487085 eV energy without entropy = -385.47170179 energy(sigma->0) = -385.48714783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9946 total energy-change (2. order) : 0.1562292E+02 (-0.5449884E+00) number of electron 674.0000009 magnetization 54.9384921 augmentation part 200.8992878 magnetization 40.3409514 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.080890 electrons x Angstroem Tr[quadrupol] -14433.910879 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000191 eV added-field ion interaction -2.611341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22921E+01 rms(broyden)= 0.22919E+01 rms(prec ) = 0.27171E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6748 2.0404 0.6332 0.6332 0.5066 0.5066 0.1248 0.2789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.04076047 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403301.10924746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.33961079 PAW double counting = 62670.86030972 -61055.59618567 entropy T*S EENTRO = -0.00504555 eigenvalues EBANDS = -2209.70634063 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.87194836 eV energy without entropy = -369.86690281 energy(sigma->0) = -369.87026651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10182 total energy-change (2. order) : 0.4981649E+00 (-0.1440617E+00) number of electron 674.0000009 magnetization 53.8736067 augmentation part 201.0829631 magnetization 37.8541818 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.132443 electrons x Angstroem Tr[quadrupol] -14430.409589 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000513 eV added-field ion interaction 3.485271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16484E+01 rms(broyden)= 0.16484E+01 rms(prec ) = 0.19983E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6451 2.0419 0.6420 0.6420 0.5276 0.5276 0.1248 0.2698 0.3854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.13705010 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403217.49362914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69760486 PAW double counting = 62412.98334677 -60794.90750177 entropy T*S EENTRO = -0.01371462 eigenvalues EBANDS = -2301.08112962 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.37378346 eV energy without entropy = -369.36006884 energy(sigma->0) = -369.36921192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10332 total energy-change (2. order) :-0.4678357E+01 (-0.1615871E+00) number of electron 674.0000009 magnetization 51.0595234 augmentation part 200.9985636 magnetization 35.4574989 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.230981 electrons x Angstroem Tr[quadrupol] -14427.466563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001561 eV added-field ion interaction 7.456663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14925E+01 rms(broyden)= 0.14925E+01 rms(prec ) = 0.16675E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6872 2.1029 0.9636 0.9636 0.5826 0.4686 0.4686 0.1248 0.2829 0.2272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.10739448 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403158.67688313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.84512724 PAW double counting = 62409.29622637 -60790.80453765 entropy T*S EENTRO = -0.01329434 eigenvalues EBANDS = -2365.11036349 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.05214055 eV energy without entropy = -374.03884621 energy(sigma->0) = -374.04770910 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11249 total energy-change (2. order) :-0.8946229E+01 (-0.3209677E+00) number of electron 674.0000009 magnetization 48.5809330 augmentation part 201.0693321 magnetization 33.2538167 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.314535 electrons x Angstroem Tr[quadrupol] -14421.733093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002894 eV added-field ion interaction 18.600121 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14883E+01 rms(broyden)= 0.14882E+01 rms(prec ) = 0.18145E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7247 2.1822 1.1191 1.1191 0.5429 0.5429 0.5705 0.5705 0.1248 0.2706 0.2047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.24951896 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403045.41590552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.41690513 PAW double counting = 62552.61717400 -60934.87777573 entropy T*S EENTRO = -0.01480112 eigenvalues EBANDS = -2491.27767574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99837004 eV energy without entropy = -382.98356891 energy(sigma->0) = -382.99343633 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10744 total energy-change (2. order) :-0.5448574E+01 (-0.2010730E+00) number of electron 674.0000009 magnetization 47.1374449 augmentation part 200.6677350 magnetization 32.0002499 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.246577 electrons x Angstroem Tr[quadrupol] -14421.964832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001779 eV added-field ion interaction 16.788489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15001E+01 rms(broyden)= 0.15001E+01 rms(prec ) = 0.19131E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7212 2.2413 1.1273 1.1273 0.7609 0.6167 0.6167 0.4178 0.4178 0.1248 0.2804 0.2024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1370.43900266 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403078.76197072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.46428178 PAW double counting = 62538.43895397 -60918.61931362 entropy T*S EENTRO = -0.00716091 eigenvalues EBANDS = -2460.70492689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.44694376 eV energy without entropy = -388.43978285 energy(sigma->0) = -388.44455679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10375 total energy-change (2. order) :-0.8985397E+00 (-0.8259330E-01) number of electron 674.0000009 magnetization 45.1814290 augmentation part 200.4059333 magnetization 30.1110437 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.196143 electrons x Angstroem Tr[quadrupol] -14423.235929 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001126 eV added-field ion interaction 13.354647 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12301E+01 rms(broyden)= 0.12301E+01 rms(prec ) = 0.15758E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7332 2.2800 1.2627 1.2627 0.7125 0.7125 0.7758 0.4659 0.4659 0.1248 0.2822 0.2548 0.1991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.00581443 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403121.87743154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.95218401 PAW double counting = 62520.26761448 -60899.47640593 entropy T*S EENTRO = -0.00866849 eigenvalues EBANDS = -2415.51278039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.34548347 eV energy without entropy = -389.33681497 energy(sigma->0) = -389.34259397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10935 total energy-change (2. order) :-0.2690744E+01 (-0.9429381E-01) number of electron 674.0000009 magnetization 43.3792430 augmentation part 200.2679487 magnetization 29.0333483 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.144671 electrons x Angstroem Tr[quadrupol] -14424.388544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000612 eV added-field ion interaction 9.850102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93868E+00 rms(broyden)= 0.93867E+00 rms(prec ) = 0.11648E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7360 2.3213 1.7788 1.0872 0.7557 0.7557 0.7257 0.4759 0.4759 0.1248 0.3575 0.2712 0.2420 0.1963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.50178240 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403152.99281110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.75812404 PAW double counting = 62466.49467920 -60845.04415869 entropy T*S EENTRO = -0.00938430 eigenvalues EBANDS = -2382.04864878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -392.03622725 eV energy without entropy = -392.02684295 energy(sigma->0) = -392.03309915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10727 total energy-change (2. order) :-0.2523225E+01 (-0.5592771E-01) number of electron 674.0000009 magnetization 41.9201367 augmentation part 200.3321792 magnetization 28.3607698 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.162921 electrons x Angstroem Tr[quadrupol] -14424.236444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000777 eV added-field ion interaction 10.120508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76003E+00 rms(broyden)= 0.76002E+00 rms(prec ) = 0.90904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7273 2.4626 1.7915 1.0484 0.8126 0.8126 0.7667 0.4901 0.4901 0.1248 0.3397 0.3397 0.2819 0.2223 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.77202430 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403144.72311212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.62115822 PAW double counting = 62396.61311053 -60774.98904573 entropy T*S EENTRO = -0.01101287 eigenvalues EBANDS = -2391.14676436 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.55945205 eV energy without entropy = -394.54843918 energy(sigma->0) = -394.55578109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10500 total energy-change (2. order) :-0.1896451E+01 (-0.2769394E-01) number of electron 674.0000009 magnetization 39.9954605 augmentation part 200.4162044 magnetization 27.0477798 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.202785 electrons x Angstroem Tr[quadrupol] -14423.862453 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001203 eV added-field ion interaction 11.991789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75473E+00 rms(broyden)= 0.75473E+00 rms(prec ) = 0.89505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7295 2.5846 1.8017 0.9101 0.9101 0.8920 0.8920 0.5144 0.5144 0.4053 0.4053 0.1248 0.2949 0.2689 0.2287 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.64287802 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403130.60083624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.07564181 PAW double counting = 62359.32047642 -60737.81791255 entropy T*S EENTRO = -0.01419501 eigenvalues EBANDS = -2407.36614574 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.45590332 eV energy without entropy = -396.44170831 energy(sigma->0) = -396.45117165 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11220 total energy-change (2. order) :-0.1822377E+01 (-0.3709865E-01) number of electron 674.0000009 magnetization 35.4881600 augmentation part 200.4717065 magnetization 23.3652123 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.221066 electrons x Angstroem Tr[quadrupol] -14423.691813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001430 eV added-field ion interaction 13.072800 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77226E+00 rms(broyden)= 0.77226E+00 rms(prec ) = 0.91570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7944 2.8495 2.1070 1.2819 1.2819 0.7576 0.7576 0.6422 0.6422 0.5001 0.5001 0.1248 0.3420 0.2754 0.2445 0.1972 0.2069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.72366264 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403123.31959242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.74601424 PAW double counting = 62314.25433763 -60692.70694774 entropy T*S EENTRO = -0.01329942 eigenvalues EBANDS = -2416.26664493 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.27828003 eV energy without entropy = -398.26498060 energy(sigma->0) = -398.27384688 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12790 total energy-change (2. order) :-0.3457275E+01 (-0.1455683E+00) number of electron 674.0000009 magnetization 31.2189452 augmentation part 200.4257447 magnetization 20.6456252 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.180700 electrons x Angstroem Tr[quadrupol] -14424.242754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000955 eV added-field ion interaction 9.068347 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69551E+00 rms(broyden)= 0.69550E+00 rms(prec ) = 0.80802E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8689 3.8464 2.2476 1.4743 1.4743 0.7771 0.7771 0.6810 0.6810 0.4979 0.4979 0.4200 0.1248 0.3558 0.2773 0.2382 0.1966 0.2038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.71968414 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403137.92981908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.30680032 PAW double counting = 62184.36649852 -60561.84960447 entropy T*S EENTRO = -0.01611845 eigenvalues EBANDS = -2399.63718571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.73555477 eV energy without entropy = -401.71943631 energy(sigma->0) = -401.73018195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12674 total energy-change (2. order) :-0.3298120E+01 (-0.1155668E+00) number of electron 674.0000009 magnetization 27.7937911 augmentation part 200.2565407 magnetization 18.8171630 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.066045 electrons x Angstroem Tr[quadrupol] -14425.702561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000128 eV added-field ion interaction 3.117360 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57528E+00 rms(broyden)= 0.57527E+00 rms(prec ) = 0.64264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9171 4.8365 2.2619 1.5937 1.5937 0.8006 0.8006 0.7322 0.7322 0.5011 0.5011 0.4121 0.4121 0.1248 0.2952 0.2748 0.2371 0.1969 0.2019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.76952511 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403171.90202206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.80841502 PAW double counting = 62082.44219624 -60459.02800911 entropy T*S EENTRO = -0.01607629 eigenvalues EBANDS = -2361.41189336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.03367449 eV energy without entropy = -405.01759820 energy(sigma->0) = -405.02831573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12073 total energy-change (2. order) :-0.2768078E+01 (-0.6597595E-01) number of electron 674.0000009 magnetization 25.3552638 augmentation part 200.1346317 magnetization 17.8903906 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.031889 electrons x Angstroem Tr[quadrupol] -14427.233457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -0.744018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52457E+00 rms(broyden)= 0.52456E+00 rms(prec ) = 0.56502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9203 5.2914 2.3289 1.6652 1.6652 0.8121 0.8121 0.7473 0.7473 0.5026 0.5026 0.4154 0.4154 0.1248 0.3168 0.2743 0.2408 0.2229 0.1958 0.2054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.90824463 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403200.14021056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.52538254 PAW double counting = 62027.78573233 -60404.12811715 entropy T*S EENTRO = -0.02511829 eigenvalues EBANDS = -2330.03185636 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.80175289 eV energy without entropy = -407.77663460 energy(sigma->0) = -407.79338013 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11447 total energy-change (2. order) :-0.1600660E+01 (-0.2812780E-01) number of electron 674.0000009 magnetization 23.8237546 augmentation part 200.0988747 magnetization 17.4570172 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.138232 electrons x Angstroem Tr[quadrupol] -14428.518487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000559 eV added-field ion interaction -1.987892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49007E+00 rms(broyden)= 0.49006E+00 rms(prec ) = 0.51728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8950 5.4354 2.3565 1.6978 1.6978 0.8157 0.8157 0.7515 0.7515 0.5026 0.5026 0.3949 0.3949 0.1248 0.2866 0.2500 0.2500 0.2399 0.2399 0.1956 0.1956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.66384166 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403216.94069463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.15456459 PAW double counting = 61977.01555176 -60353.17265093 entropy T*S EENTRO = -0.02919868 eigenvalues EBANDS = -2312.39801702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.40241327 eV energy without entropy = -409.37321460 energy(sigma->0) = -409.39268038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10885 total energy-change (2. order) :-0.8393709E+00 (-0.9573231E-02) number of electron 674.0000009 magnetization 23.1138111 augmentation part 200.0762575 magnetization 17.5237567 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.229846 electrons x Angstroem Tr[quadrupol] -14429.216799 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001546 eV added-field ion interaction -5.362694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50237E+00 rms(broyden)= 0.50236E+00 rms(prec ) = 0.53396E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8596 5.3985 2.3500 1.6889 1.6889 0.8156 0.8156 0.7529 0.7529 0.5029 0.5029 0.4034 0.4034 0.1248 0.2967 0.2967 0.2837 0.2360 0.2115 0.1932 0.1932 0.1392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.28805265 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403227.07523757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.43088067 PAW double counting = 61948.55540125 -60324.62109469 entropy T*S EENTRO = -0.02869606 eigenvalues EBANDS = -2299.09528042 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.24178419 eV energy without entropy = -410.21308812 energy(sigma->0) = -410.23221883 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10530 total energy-change (2. order) :-0.2503098E+00 (-0.2333460E-02) number of electron 674.0000009 magnetization 23.5645482 augmentation part 200.0685976 magnetization 18.3356375 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.262699 electrons x Angstroem Tr[quadrupol] -14429.549632 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002019 eV added-field ion interaction -6.913013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50357E+00 rms(broyden)= 0.50357E+00 rms(prec ) = 0.53355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8763 5.2628 2.3345 1.6463 1.6463 1.0942 0.8204 0.8204 0.7603 0.7603 0.5050 0.5050 0.4778 0.4778 0.1248 0.3546 0.3546 0.2788 0.2519 0.2383 0.1969 0.2014 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.73726095 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403231.73283717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.21194209 PAW double counting = 61937.85643270 -60313.88607493 entropy T*S EENTRO = -0.02867490 eigenvalues EBANDS = -2292.95433270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.49209397 eV energy without entropy = -410.46341907 energy(sigma->0) = -410.48253567 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) : 0.7006152E-01 (-0.4809628E-03) number of electron 674.0000009 magnetization 27.1432212 augmentation part 200.0768466 magnetization 21.6579354 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.250238 electrons x Angstroem Tr[quadrupol] -14429.311685 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001832 eV added-field ion interaction -7.331719 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50137E+00 rms(broyden)= 0.50137E+00 rms(prec ) = 0.53432E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9710 5.4205 3.1533 2.3234 1.6265 1.6265 0.8457 0.8457 0.7855 0.7855 0.6477 0.6477 0.5010 0.5010 0.4551 0.3970 0.1248 0.3162 0.2768 0.2497 0.2367 0.1966 0.2022 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.31874200 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403228.80304755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.27612460 PAW double counting = 61941.45658051 -60317.49979164 entropy T*S EENTRO = -0.02899827 eigenvalues EBANDS = -2295.44583207 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.42203245 eV energy without entropy = -410.39303419 energy(sigma->0) = -410.41236636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14818 total energy-change (2. order) : 0.1209029E+00 (-0.1415338E-01) number of electron 674.0000009 magnetization 29.8388688 augmentation part 200.1394491 magnetization 22.2150583 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.125925 electrons x Angstroem Tr[quadrupol] -14428.357923 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000464 eV added-field ion interaction -1.810895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47297E+00 rms(broyden)= 0.47296E+00 rms(prec ) = 0.48399E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0576 5.7608 5.1539 2.3755 1.6231 1.6231 0.9416 0.9416 0.8327 0.8327 0.6501 0.6501 0.5020 0.5020 0.5210 0.3936 0.1248 0.3358 0.2922 0.2762 0.2466 0.2362 0.1966 0.2020 0.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.84093358 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403213.49544233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.54067285 PAW double counting = 61961.85178732 -60338.10443452 entropy T*S EENTRO = -0.02223018 eigenvalues EBANDS = -2316.21660627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.30112958 eV energy without entropy = -410.27889940 energy(sigma->0) = -410.29371952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15085 total energy-change (2. order) :-0.6440038E+00 (-0.1404834E-01) number of electron 674.0000009 magnetization 34.2134555 augmentation part 200.1452744 magnetization 25.2288274 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.077549 electrons x Angstroem Tr[quadrupol] -14428.095126 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000176 eV added-field ion interaction -0.652464 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52210E+00 rms(broyden)= 0.52209E+00 rms(prec ) = 0.54506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1314 7.3771 5.8971 2.4787 1.6056 1.6056 1.0457 1.0457 0.8187 0.8187 0.6686 0.6686 0.5023 0.5023 0.5378 0.4033 0.1248 0.3537 0.3075 0.2761 0.2539 0.2359 0.2019 0.1967 0.1899 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.99965268 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403209.92746185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.27703355 PAW double counting = 61967.38897823 -60343.66337363 entropy T*S EENTRO = -0.01355537 eigenvalues EBANDS = -2321.31059692 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.94513335 eV energy without entropy = -410.93157797 energy(sigma->0) = -410.94061489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14954 total energy-change (2. order) : 0.1689523E-02 (-0.1401908E-01) number of electron 674.0000009 magnetization 28.3918920 augmentation part 200.1271318 magnetization 18.2063926 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.017594 electrons x Angstroem Tr[quadrupol] -14427.219865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction -0.095535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67245E+00 rms(broyden)= 0.67244E+00 rms(prec ) = 0.70828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0393 6.3359 5.3817 2.4289 1.6345 1.6345 1.0188 1.0188 0.8229 0.8229 0.6572 0.6572 0.5023 0.5023 0.5626 0.3086 0.3989 0.3745 0.1248 0.3104 0.2765 0.2519 0.2363 0.2020 0.1966 0.1924 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.55674800 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403199.47544394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.83664319 PAW double counting = 61978.63246216 -60354.80954256 entropy T*S EENTRO = -0.00356542 eigenvalues EBANDS = -2332.98493521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.94344382 eV energy without entropy = -410.93987840 energy(sigma->0) = -410.94225535 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14519 total energy-change (2. order) :-0.8485585E+00 (-0.1453229E-01) number of electron 674.0000009 magnetization 18.7103193 augmentation part 200.1316004 magnetization 10.0474153 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.171886 electrons x Angstroem Tr[quadrupol] -14429.259452 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000864 eV added-field ion interaction -2.984703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54243E+00 rms(broyden)= 0.54243E+00 rms(prec ) = 0.59358E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0234 7.9762 2.0505 2.0505 2.3491 1.7320 1.7320 1.0379 1.0379 0.8234 0.8234 0.6517 0.6517 0.5024 0.5024 0.5763 0.4178 0.3824 0.3824 0.1248 0.3102 0.2774 0.2486 0.2366 0.2021 0.1966 0.1680 0.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.66672523 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403226.60502963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.63274565 PAW double counting = 61935.74675435 -60311.88354672 entropy T*S EENTRO = -0.01441547 eigenvalues EBANDS = -2302.63942569 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79200231 eV energy without entropy = -411.77758684 energy(sigma->0) = -411.78719715 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16519 total energy-change (2. order) :-0.5727880E+00 (-0.5267652E-01) number of electron 674.0000009 magnetization 10.5233430 augmentation part 200.0641760 magnetization 6.3444707 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.490707 electrons x Angstroem Tr[quadrupol] -14433.224792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007045 eV added-field ion interaction -9.984948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62416E+00 rms(broyden)= 0.62413E+00 rms(prec ) = 0.68784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1650 11.4849 2.4510 2.4510 2.2199 1.7907 1.7907 1.1685 1.1685 0.8233 0.8233 0.6182 0.6182 0.5016 0.5016 0.5449 0.5449 0.4828 0.4007 0.1248 0.3194 0.2789 0.2722 0.2487 0.2363 0.2021 0.1966 0.1680 0.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.66029981 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403278.29884777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.87732897 PAW double counting = 61869.92253926 -60246.06277058 entropy T*S EENTRO = -0.01964709 eigenvalues EBANDS = -2243.74788287 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.36479030 eV energy without entropy = -412.34514321 energy(sigma->0) = -412.35824127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15743 total energy-change (2. order) :-0.1175130E+01 (-0.3098096E-01) number of electron 674.0000009 magnetization 10.4550747 augmentation part 199.2502311 magnetization 9.1673371 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.702709 electrons x Angstroem Tr[quadrupol] -14435.897826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014446 eV added-field ion interaction -16.395396 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94858E+00 rms(broyden)= 0.94571E+00 rms(prec ) = 0.10820E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1249 11.5070 2.4339 2.4339 2.2036 1.8039 1.8039 1.1607 1.1607 0.8234 0.8234 0.6247 0.6247 0.5016 0.5016 0.5411 0.5411 0.4762 0.4024 0.1248 0.3190 0.2790 0.2720 0.2487 0.2363 0.2021 0.1966 0.1680 0.1873 0.0217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.24245009 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403310.44340495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87504333 PAW double counting = 61828.86640345 -60205.24725012 entropy T*S EENTRO = 0.00298983 eigenvalues EBANDS = -2205.14034160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.53992001 eV energy without entropy = -413.54290984 energy(sigma->0) = -413.54091662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11319 total energy-change (2. order) :-0.5522176E+00 (-0.1814622E-02) number of electron 674.0000009 magnetization 9.0678376 augmentation part 199.2314184 magnetization 7.8131426 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.702367 electrons x Angstroem Tr[quadrupol] -14434.937008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014432 eV added-field ion interaction -41.534723 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96711E+00 rms(broyden)= 0.96700E+00 rms(prec ) = 0.11075E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1554 12.5454 2.5538 2.5538 2.1929 1.8795 1.8795 1.1578 1.1578 0.8220 0.8220 0.6402 0.6402 0.5017 0.5017 0.4962 0.4962 0.3575 0.3575 0.4659 0.4113 0.1248 0.3173 0.2796 0.2707 0.2483 0.2364 0.2021 0.1966 0.1680 0.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.10313742 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403318.92772008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52472855 PAW double counting = 61834.68440065 -60211.05851055 entropy T*S EENTRO = 0.00216802 eigenvalues EBANDS = -2171.72453155 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09213757 eV energy without entropy = -414.09430559 energy(sigma->0) = -414.09286025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13435 total energy-change (2. order) : 0.4623554E+00 (-0.6049039E-02) number of electron 674.0000009 magnetization 2.7236681 augmentation part 200.0410839 magnetization 1.3430540 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.586971 electrons x Angstroem Tr[quadrupol] -14433.904624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010080 eV added-field ion interaction -45.218595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59813E+00 rms(broyden)= 0.59398E+00 rms(prec ) = 0.71972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2522 16.4947 2.4143 2.4143 2.0246 2.0246 2.0156 1.1776 1.1776 0.8199 0.8199 0.6553 0.6553 0.5019 0.5019 0.4714 0.4714 0.5386 0.4112 0.4112 0.4064 0.1248 0.3203 0.2847 0.2709 0.2493 0.2362 0.2021 0.1966 0.1871 0.1678 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.42361765 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403295.55435138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72179907 PAW double counting = 61836.72834385 -60213.16181124 entropy T*S EENTRO = 0.01252199 eigenvalues EBANDS = -2191.10409211 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.62978220 eV energy without entropy = -413.64230419 energy(sigma->0) = -413.63395620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15285 total energy-change (2. order) :-0.1502390E+00 (-0.1278805E-01) number of electron 674.0000009 magnetization 2.6185904 augmentation part 200.1172208 magnetization 2.2039801 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.580861 electrons x Angstroem Tr[quadrupol] -14434.615785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009871 eV added-field ion interaction -44.747890 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52587E+00 rms(broyden)= 0.52569E+00 rms(prec ) = 0.69158E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2156 16.5407 2.4017 2.4017 2.0344 2.0344 2.0036 1.1767 1.1767 0.8198 0.8198 0.6599 0.6599 0.5020 0.5020 0.4803 0.4803 0.5475 0.4082 0.4082 0.4045 0.1248 0.3199 0.2832 0.2698 0.2492 0.2362 0.2021 0.1966 0.1868 0.1680 0.0605 0.1396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.89453156 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403285.83749094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60706457 PAW double counting = 61838.59121007 -60215.46193322 entropy T*S EENTRO = 0.00544747 eigenvalues EBANDS = -2200.88304070 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.78002121 eV energy without entropy = -413.78546869 energy(sigma->0) = -413.78183704 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10499 total energy-change (2. order) : 0.2189093E+00 (-0.2018917E-03) number of electron 674.0000009 magnetization 2.0925364 augmentation part 200.1181210 magnetization 1.7038172 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.621949 electrons x Angstroem Tr[quadrupol] -14435.873913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011317 eV added-field ion interaction -23.789462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47836E+00 rms(broyden)= 0.47835E+00 rms(prec ) = 0.62045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2219 17.2455 2.2909 2.2909 2.1509 2.1509 2.0043 1.1719 1.1719 0.8166 0.8166 0.6576 0.6576 0.5901 0.5174 0.5174 0.5019 0.5019 0.4453 0.4453 0.3985 0.2856 0.2856 0.1248 0.3189 0.2816 0.2727 0.2497 0.2363 0.2021 0.1966 0.1873 0.1680 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.85151390 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403284.20346840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.77085825 PAW double counting = 61842.48502409 -60219.40736725 entropy T*S EENTRO = 0.00453397 eigenvalues EBANDS = -2223.36639649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.56111196 eV energy without entropy = -413.56564594 energy(sigma->0) = -413.56262329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12205 total energy-change (2. order) :-0.2111622E+00 (-0.9238636E-03) number of electron 674.0000009 magnetization 2.1271333 augmentation part 200.1366406 magnetization 1.9341731 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.583255 electrons x Angstroem Tr[quadrupol] -14435.220221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009952 eV added-field ion interaction -34.490967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55327E+00 rms(broyden)= 0.55327E+00 rms(prec ) = 0.74106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2576 18.2452 2.3698 2.3698 2.3312 2.3312 1.7061 1.2907 1.2907 0.8408 0.8408 0.8189 0.8189 0.5873 0.5873 0.5664 0.5664 0.5016 0.5016 0.4139 0.4139 0.3550 0.3550 0.1248 0.3248 0.3065 0.2750 0.2473 0.2373 0.2355 0.2020 0.1966 0.1864 0.1680 0.1521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.15137317 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403278.09015207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62385233 PAW double counting = 61850.38443239 -60227.43659632 entropy T*S EENTRO = 0.00481445 eigenvalues EBANDS = -2218.71418809 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.77227416 eV energy without entropy = -413.77708861 energy(sigma->0) = -413.77387898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14814 total energy-change (2. order) :-0.1740039E+00 (-0.3347515E-02) number of electron 674.0000009 magnetization 2.4239959 augmentation part 200.1904286 magnetization 2.3092283 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.538910 electrons x Angstroem Tr[quadrupol] -14435.324726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008497 eV added-field ion interaction -15.789512 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53067E+00 rms(broyden)= 0.53067E+00 rms(prec ) = 0.74521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2843 19.5349 2.5655 2.5655 2.3553 2.3553 1.4880 1.3437 1.3437 0.9396 0.9396 0.8283 0.8283 0.5745 0.5745 0.5485 0.5068 0.5068 0.4842 0.4842 0.4113 0.4113 0.3409 0.3409 0.1248 0.3165 0.3137 0.2771 0.2503 0.2503 0.2362 0.2021 0.1966 0.1865 0.1680 0.1563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.85428403 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403247.42428352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.35345849 PAW double counting = 61903.81156709 -60281.54181457 entropy T*S EENTRO = 0.00334103 eigenvalues EBANDS = -2267.30702060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.94627809 eV energy without entropy = -413.94961911 energy(sigma->0) = -413.94739176 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14204 total energy-change (2. order) :-0.1438890E+00 (-0.2553431E-02) number of electron 674.0000009 magnetization 2.1978447 augmentation part 200.2216985 magnetization 2.0304878 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.456575 electrons x Angstroem Tr[quadrupol] -14433.887197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006099 eV added-field ion interaction -21.550697 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45675E+00 rms(broyden)= 0.45675E+00 rms(prec ) = 0.64881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3151 21.1168 2.6941 2.6941 2.3340 2.3340 1.4959 1.3113 1.3113 1.0411 1.0411 0.8193 0.8193 0.6441 0.5962 0.5962 0.5237 0.5237 0.5056 0.5056 0.4060 0.4060 0.3298 0.3298 0.3599 0.1248 0.3150 0.2786 0.2713 0.2493 0.2366 0.1966 0.2020 0.2227 0.1863 0.1680 0.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.09549659 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403219.83772584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.05954658 PAW double counting = 61928.07484857 -60306.18148813 entropy T*S EENTRO = 0.00323252 eigenvalues EBANDS = -2288.60826739 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09016712 eV energy without entropy = -414.09339965 energy(sigma->0) = -414.09124463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13563 total energy-change (2. order) :-0.2422041E+00 (-0.1771068E-02) number of electron 674.0000009 magnetization 2.1628760 augmentation part 200.2309416 magnetization 2.0034885 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.445969 electrons x Angstroem Tr[quadrupol] -14432.944192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005819 eV added-field ion interaction -25.041891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35383E+00 rms(broyden)= 0.35383E+00 rms(prec ) = 0.48978E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3066 21.5619 2.6346 2.6346 2.3533 2.3533 1.5374 1.3715 1.3715 1.0960 1.0960 0.8168 0.8168 0.6250 0.6095 0.6095 0.5350 0.5350 0.5046 0.5046 0.4313 0.4313 0.3375 0.3375 0.3904 0.1248 0.3084 0.3084 0.2749 0.2470 0.2470 0.2362 0.1680 0.2021 0.1862 0.1966 0.1956 0.1542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.60458250 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403198.85872410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.63090518 PAW double counting = 61918.09588279 -60296.24585174 entropy T*S EENTRO = 0.00116922 eigenvalues EBANDS = -2305.86452502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.33237121 eV energy without entropy = -414.33354043 energy(sigma->0) = -414.33276095 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12219 total energy-change (2. order) :-0.3177152E+00 (-0.8073343E-03) number of electron 674.0000009 magnetization 2.4361331 augmentation part 200.2305871 magnetization 2.2608736 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.435158 electrons x Angstroem Tr[quadrupol] -14432.291591 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005540 eV added-field ion interaction -27.031592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28360E+00 rms(broyden)= 0.28359E+00 rms(prec ) = 0.38393E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 21.5985 2.3481 2.3481 2.4071 2.4071 1.5835 1.5835 1.5162 1.1970 1.1970 0.8188 0.8188 0.6790 0.6790 0.5493 0.5493 0.5042 0.5042 0.5443 0.5443 0.3440 0.3440 0.3890 0.3890 0.3750 0.1248 0.3179 0.2764 0.2764 0.2469 0.2373 0.2323 0.2020 0.1966 0.1864 0.1680 0.1656 0.1537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.61516019 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403185.19107042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.19886649 PAW double counting = 61911.23216085 -60289.37538234 entropy T*S EENTRO = 0.00155417 eigenvalues EBANDS = -2317.43556530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.65008638 eV energy without entropy = -414.65164054 energy(sigma->0) = -414.65060443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12838 total energy-change (2. order) :-0.3257764E+00 (-0.1253604E-02) number of electron 674.0000009 magnetization 1.9753224 augmentation part 200.2238910 magnetization 1.6976934 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.421920 electrons x Angstroem Tr[quadrupol] -14431.367502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005208 eV added-field ion interaction -26.209257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17306E+00 rms(broyden)= 0.17306E+00 rms(prec ) = 0.20829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2902 22.2673 2.2826 2.2826 2.3230 2.3230 1.6488 1.6488 1.5093 1.2706 1.2706 0.8230 0.8230 0.7487 0.7487 0.5875 0.5875 0.5372 0.5372 0.5051 0.5051 0.5407 0.3376 0.3376 0.3970 0.3970 0.1248 0.3118 0.3118 0.2762 0.2628 0.2484 0.2376 0.2321 0.2020 0.1966 0.1864 0.1680 0.1538 0.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.43782752 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403164.95197077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.70857826 PAW double counting = 61913.62295570 -60291.82836484 entropy T*S EENTRO = 0.00099343 eigenvalues EBANDS = -2338.27007204 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.97586278 eV energy without entropy = -414.97685621 energy(sigma->0) = -414.97619392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10861 total energy-change (2. order) :-0.3259394E+00 (-0.3956619E-03) number of electron 674.0000009 magnetization 1.6613898 augmentation part 200.2218317 magnetization 1.4597594 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.427779 electrons x Angstroem Tr[quadrupol] -14431.211266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005354 eV added-field ion interaction -26.573165 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14519E+00 rms(broyden)= 0.14519E+00 rms(prec ) = 0.17379E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 22.5465 2.2409 2.2409 2.4115 2.4115 1.8611 1.8611 1.4035 1.2262 1.2262 0.8797 0.8797 0.8235 0.8235 0.6164 0.6164 0.5387 0.5387 0.5819 0.5049 0.5049 0.3385 0.3385 0.3863 0.3863 0.1248 0.3530 0.3273 0.3273 0.2728 0.2728 0.2481 0.2369 0.2287 0.2020 0.1966 0.1864 0.1680 0.1538 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.07377365 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403160.61553811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31297267 PAW double counting = 61909.63880458 -60287.84716536 entropy T*S EENTRO = 0.00032914 eigenvalues EBANDS = -2342.16916871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30180219 eV energy without entropy = -415.30213133 energy(sigma->0) = -415.30191190 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11351 total energy-change (2. order) :-0.1304104E+00 (-0.5605315E-03) number of electron 674.0000009 magnetization 1.6154227 augmentation part 200.2221213 magnetization 1.4612214 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.424792 electrons x Angstroem Tr[quadrupol] -14430.782434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005279 eV added-field ion interaction -26.387656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10655E+00 rms(broyden)= 0.10655E+00 rms(prec ) = 0.11911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2995 22.5279 2.7164 2.7164 2.2122 2.2122 1.8994 1.8994 1.5754 1.2109 1.2109 1.0382 1.0382 0.8164 0.8164 0.6549 0.6549 0.5377 0.5377 0.5047 0.5047 0.5533 0.5533 0.3393 0.3393 0.4010 0.4010 0.1248 0.3521 0.3093 0.2972 0.2760 0.2636 0.2491 0.2369 0.2289 0.2020 0.1966 0.1864 0.1680 0.1538 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.25935736 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403149.61905245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.07323886 PAW double counting = 61911.03981559 -60289.31636465 entropy T*S EENTRO = -0.00032641 eigenvalues EBANDS = -2353.17307085 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.43221259 eV energy without entropy = -415.43188618 energy(sigma->0) = -415.43210379 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10918 total energy-change (2. order) :-0.9958104E-01 (-0.3550216E-03) number of electron 674.0000009 magnetization 1.3006502 augmentation part 200.2189280 magnetization 1.1400513 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.418321 electrons x Angstroem Tr[quadrupol] -14430.447678 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005119 eV added-field ion interaction -24.737526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89046E-01 rms(broyden)= 0.89045E-01 rms(prec ) = 0.98701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 22.6486 3.0195 3.0195 2.2356 2.2356 1.9428 1.9428 1.5859 1.2965 1.2965 1.0748 1.0748 0.8177 0.8177 0.6729 0.6729 0.5376 0.5376 0.5046 0.5046 0.5859 0.5859 0.3391 0.3391 0.4230 0.3946 0.3946 0.1248 0.3116 0.3116 0.2935 0.2761 0.2618 0.2490 0.2369 0.2285 0.2020 0.1966 0.1864 0.1680 0.1538 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.90964734 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403139.97416458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.89594609 PAW double counting = 61914.27129643 -60292.58603602 entropy T*S EENTRO = -0.00065102 eigenvalues EBANDS = -2364.35202185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.53179363 eV energy without entropy = -415.53114261 energy(sigma->0) = -415.53157662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11691 total energy-change (2. order) :-0.7497495E-01 (-0.5375903E-03) number of electron 674.0000009 magnetization 0.4972367 augmentation part 200.2182200 magnetization 0.3852697 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.403732 electrons x Angstroem Tr[quadrupol] -14429.940197 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004769 eV added-field ion interaction -23.874801 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74630E-01 rms(broyden)= 0.74629E-01 rms(prec ) = 0.88482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 23.0823 3.2549 3.2549 2.2759 2.2759 2.0381 2.0381 1.4307 1.3289 1.3289 1.0870 1.0870 0.8189 0.8189 0.8215 0.8215 0.5399 0.5399 0.6060 0.6060 0.5048 0.5048 0.5744 0.3391 0.3391 0.3982 0.3982 0.1248 0.3471 0.3122 0.3122 0.2730 0.2696 0.2652 0.2490 0.2369 0.2286 0.2020 0.1966 0.1864 0.1680 0.1538 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.77272298 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403126.25452677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.71667008 PAW double counting = 61920.87133268 -60299.27156253 entropy T*S EENTRO = -0.00119996 eigenvalues EBANDS = -2378.74439503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.60676858 eV energy without entropy = -415.60556862 energy(sigma->0) = -415.60636859 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12366 total energy-change (2. order) :-0.6321034E-01 (-0.8219317E-03) number of electron 674.0000009 magnetization -0.3329894 augmentation part 200.2265625 magnetization -0.2968971 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.391396 electrons x Angstroem Tr[quadrupol] -14429.371921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004482 eV added-field ion interaction -21.977572 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61970E-01 rms(broyden)= 0.61968E-01 rms(prec ) = 0.76420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 23.5368 4.1426 2.5497 2.4522 2.4522 2.2874 2.2874 1.5664 1.5664 1.3387 1.3387 0.9634 0.9634 0.8192 0.8192 0.6827 0.6601 0.6211 0.6211 0.5385 0.5385 0.5048 0.5048 0.3390 0.3390 0.3948 0.3948 0.3984 0.1248 0.3410 0.3093 0.3053 0.2755 0.2648 0.2492 0.2470 0.2369 0.2286 0.2020 0.1966 0.1864 0.1680 0.1538 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.67023898 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403107.67188019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52841737 PAW double counting = 61927.09237225 -60305.61543711 entropy T*S EENTRO = -0.00138345 eigenvalues EBANDS = -2398.97649674 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66997892 eV energy without entropy = -415.66859547 energy(sigma->0) = -415.66951777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13203 total energy-change (2. order) :-0.1290250E+00 (-0.1390964E-02) number of electron 674.0000009 magnetization -0.1290705 augmentation part 200.2446649 magnetization 0.0543234 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.377051 electrons x Angstroem Tr[quadrupol] -14428.785278 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004159 eV added-field ion interaction -11.047213 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53941E-01 rms(broyden)= 0.53938E-01 rms(prec ) = 0.58005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3587 23.6364 4.2868 1.9924 1.9924 2.4041 2.4041 1.6453 1.6453 1.2521 1.2521 1.0219 0.7450 0.7450 0.5464 0.5464 0.6033 0.6033 0.6218 0.6218 0.3668 0.3668 0.4797 0.4797 0.0797 0.3978 0.3707 0.3185 0.3185 0.2937 0.2729 0.1621 0.1655 0.1680 0.1866 0.1963 0.2020 0.2482 0.2419 0.2361 0.2288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.60091991 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403078.93323170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.25839750 PAW double counting = 61933.72822115 -60312.38481790 entropy T*S EENTRO = -0.00099164 eigenvalues EBANDS = -2438.37169122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.79900394 eV energy without entropy = -415.79801230 energy(sigma->0) = -415.79867339 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11356 total energy-change (2. order) :-0.6255555E-01 (-0.3398442E-03) number of electron 674.0000009 magnetization 0.1697153 augmentation part 200.2422271 magnetization 0.2949293 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.376737 electrons x Angstroem Tr[quadrupol] -14428.420629 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004152 eV added-field ion interaction -15.534209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40880E-01 rms(broyden)= 0.40880E-01 rms(prec ) = 0.47101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3562 23.4866 4.6942 2.6194 2.6194 1.9877 1.9877 1.6266 1.6266 1.2738 1.2738 1.0241 0.7585 0.7585 0.5498 0.5498 0.5998 0.5998 0.6573 0.6573 0.3576 0.3576 0.5321 0.5321 0.0789 0.4155 0.3878 0.3514 0.3203 0.3203 0.2934 0.2730 0.1622 0.1655 0.1680 0.1866 0.1963 0.2020 0.2482 0.2289 0.2408 0.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.11393083 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403078.52209292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23062686 PAW double counting = 61926.83590111 -60305.36447922 entropy T*S EENTRO = -0.00128287 eigenvalues EBANDS = -2434.45835325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.86155949 eV energy without entropy = -415.86027662 energy(sigma->0) = -415.86113186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10964 total energy-change (2. order) :-0.2058582E-01 (-0.2102542E-03) number of electron 674.0000009 magnetization 0.2346972 augmentation part 200.2362697 magnetization 0.2818993 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.367400 electrons x Angstroem Tr[quadrupol] -14428.068017 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003949 eV added-field ion interaction -16.245401 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34100E-01 rms(broyden)= 0.34099E-01 rms(prec ) = 0.39874E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 23.5240 5.4467 2.5655 2.5655 1.9824 1.9824 1.5417 1.3770 1.3770 1.3924 1.3924 0.7740 0.7740 0.7457 0.5452 0.5452 0.6168 0.6168 0.6199 0.6199 0.3671 0.3671 0.4955 0.4955 0.0821 0.3903 0.3903 0.3497 0.3084 0.3084 0.2867 0.2729 0.1618 0.1648 0.1680 0.1866 0.1963 0.2020 0.2482 0.2286 0.2399 0.2361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.40294245 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403074.31861306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21479090 PAW double counting = 61931.11326065 -60309.62076647 entropy T*S EENTRO = -0.00164383 eigenvalues EBANDS = -2437.97630592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88214531 eV energy without entropy = -415.88050148 energy(sigma->0) = -415.88159736 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11757 total energy-change (2. order) :-0.4832299E-01 (-0.3408389E-03) number of electron 674.0000009 magnetization 0.1995730 augmentation part 200.2263515 magnetization 0.1993273 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.371495 electrons x Angstroem Tr[quadrupol] -14428.059730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004038 eV added-field ion interaction -11.992836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29736E-01 rms(broyden)= 0.29736E-01 rms(prec ) = 0.36158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 23.5890 6.4490 2.7718 1.9770 1.9770 2.2455 2.0266 1.4157 1.4157 1.3264 1.3264 0.7856 0.7856 0.7992 0.5491 0.5491 0.6155 0.6155 0.6316 0.6316 0.5679 0.5679 0.3695 0.3695 0.4744 0.0816 0.3913 0.3712 0.3243 0.3086 0.3086 0.1618 0.1648 0.1680 0.2769 0.2712 0.1866 0.1964 0.2020 0.2481 0.2286 0.2397 0.2360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.65541947 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403072.43341592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16894164 PAW double counting = 61933.06948998 -60311.53791061 entropy T*S EENTRO = -0.00185230 eigenvalues EBANDS = -2444.15533052 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.93046829 eV energy without entropy = -415.92861599 energy(sigma->0) = -415.92985086 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11523 total energy-change (2. order) :-0.3880184E-01 (-0.2249992E-03) number of electron 674.0000009 magnetization 0.2289798 augmentation part 200.2264616 magnetization 0.2156280 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.375612 electrons x Angstroem Tr[quadrupol] -14427.861582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004127 eV added-field ion interaction -13.246412 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23852E-01 rms(broyden)= 0.23851E-01 rms(prec ) = 0.28418E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3988 23.5175 7.8578 3.0841 1.9806 1.9806 2.0703 2.0703 1.3876 1.3876 1.3674 1.3674 0.8709 0.8709 0.8419 0.7264 0.7264 0.5541 0.5541 0.5950 0.5950 0.3665 0.3665 0.6011 0.5296 0.5296 0.0813 0.4151 0.3864 0.3537 0.3197 0.3197 0.1619 0.1654 0.1680 0.2988 0.1866 0.1964 0.2020 0.2756 0.2675 0.2481 0.2286 0.2395 0.2359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.40175336 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403071.11601337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.12670191 PAW double counting = 61932.67295771 -60311.12728555 entropy T*S EENTRO = -0.00174917 eigenvalues EBANDS = -2444.22982498 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96927013 eV energy without entropy = -415.96752096 energy(sigma->0) = -415.96868708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11915 total energy-change (2. order) :-0.5550520E-01 (-0.2033638E-03) number of electron 674.0000009 magnetization 0.1790302 augmentation part 200.2269321 magnetization 0.1463022 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.386120 electrons x Angstroem Tr[quadrupol] -14427.194405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004362 eV added-field ion interaction -23.985372 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25453E-01 rms(broyden)= 0.25453E-01 rms(prec ) = 0.32349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1705 13.9662 7.7272 2.0605 2.0605 1.5602 1.5602 1.6998 1.6998 1.2951 1.2951 0.9472 0.9472 0.6208 0.6208 0.6890 0.6890 0.5337 0.5337 0.5536 0.5195 0.5195 0.0634 0.3804 0.3804 0.3655 0.1573 0.1672 0.1630 0.1855 0.3157 0.3157 0.2974 0.2012 0.2756 0.2756 0.2249 0.2249 0.2504 0.2373 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.66255889 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403069.69741004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06489177 PAW double counting = 61933.34524221 -60311.80254037 entropy T*S EENTRO = -0.00173875 eigenvalues EBANDS = -2434.89996902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.02477534 eV energy without entropy = -416.02303658 energy(sigma->0) = -416.02419575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11468 total energy-change (2. order) :-0.5276546E-01 (-0.1052676E-03) number of electron 674.0000009 magnetization 0.1288034 augmentation part 200.2270893 magnetization 0.0983845 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.395514 electrons x Angstroem Tr[quadrupol] -14427.121203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004576 eV added-field ion interaction -25.748993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17687E-01 rms(broyden)= 0.17686E-01 rms(prec ) = 0.21492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1821 14.1464 8.4473 2.0847 2.0847 2.0114 1.5872 1.5872 1.6888 1.2806 1.2806 0.9286 0.9286 0.6050 0.6050 0.7015 0.7015 0.5352 0.5352 0.5573 0.5370 0.5370 0.0631 0.4289 0.3788 0.3788 0.3524 0.1576 0.1633 0.1667 0.1855 0.3065 0.3065 0.2012 0.2880 0.2714 0.2714 0.2243 0.2243 0.2483 0.2364 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.89872261 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403070.75265138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01095477 PAW double counting = 61933.79258514 -60312.26096333 entropy T*S EENTRO = -0.00162122 eigenvalues EBANDS = -2432.06875735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.07754079 eV energy without entropy = -416.07591957 energy(sigma->0) = -416.07700039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10723 total energy-change (2. order) :-0.2821224E-01 (-0.4084546E-04) number of electron 674.0000009 magnetization 0.0413067 augmentation part 200.2253655 magnetization 0.0179778 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.403448 electrons x Angstroem Tr[quadrupol] -14427.177682 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004762 eV added-field ion interaction -26.265487 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11942E-01 rms(broyden)= 0.11942E-01 rms(prec ) = 0.14072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2078 14.4532 8.9514 2.2421 2.2421 2.1508 1.8965 1.5643 1.5643 1.2834 1.2834 0.9405 0.9405 0.9751 0.5434 0.5434 0.6847 0.6847 0.5548 0.5548 0.5693 0.5693 0.5142 0.0631 0.3864 0.3864 0.3746 0.1565 0.1631 0.1671 0.3394 0.1854 0.3058 0.3058 0.2013 0.2738 0.2738 0.2732 0.2231 0.2231 0.2466 0.2347 0.2397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.38204379 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403072.90807110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98519737 PAW double counting = 61933.75775204 -60312.23489076 entropy T*S EENTRO = -0.00164194 eigenvalues EBANDS = -2429.39033241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.10575304 eV energy without entropy = -416.10411110 energy(sigma->0) = -416.10520573 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10708 total energy-change (2. order) :-0.2258430E-01 (-0.2511246E-04) number of electron 674.0000009 magnetization -0.0241752 augmentation part 200.2240560 magnetization -0.0300371 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.414205 electrons x Angstroem Tr[quadrupol] -14427.295225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005019 eV added-field ion interaction -26.965831 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97934E-02 rms(broyden)= 0.97931E-02 rms(prec ) = 0.11672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2135 14.8962 8.9676 2.3233 2.3233 2.3194 1.9434 1.5210 1.5210 1.3317 1.3317 0.9839 0.9839 0.9490 0.5671 0.5671 0.7269 0.7269 0.5554 0.5554 0.5431 0.5431 0.5404 0.4783 0.0607 0.3926 0.3764 0.3571 0.1528 0.1630 0.1674 0.3306 0.3048 0.3048 0.1854 0.2013 0.2747 0.2747 0.2657 0.2235 0.2235 0.2458 0.2347 0.2396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.68144261 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403076.28288901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.97003975 PAW double counting = 61932.12955108 -60310.61266275 entropy T*S EENTRO = -0.00163132 eigenvalues EBANDS = -2425.31637766 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.12833734 eV energy without entropy = -416.12670602 energy(sigma->0) = -416.12779357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9839 total energy-change (2. order) :-0.1294333E-01 (-0.1232768E-04) number of electron 674.0000009 magnetization -0.0913168 augmentation part 200.2235060 magnetization -0.0831213 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.422717 electrons x Angstroem Tr[quadrupol] -14427.369276 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005228 eV added-field ion interaction -27.519981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95327E-02 rms(broyden)= 0.95325E-02 rms(prec ) = 0.11228E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2288 15.4049 8.8468 2.6973 2.3079 2.3079 2.0166 1.5963 1.5963 1.3351 1.3351 1.0848 1.0848 0.9428 0.9428 0.5667 0.5667 0.6868 0.5748 0.5748 0.5979 0.5979 0.5984 0.4940 0.0598 0.3950 0.3754 0.3672 0.1517 0.3500 0.1630 0.1674 0.1853 0.3084 0.3084 0.2968 0.2013 0.2729 0.2729 0.2229 0.2229 0.2655 0.2461 0.2354 0.2399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.12708398 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403078.46927234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96094505 PAW double counting = 61930.43136038 -60308.91533732 entropy T*S EENTRO = -0.00163385 eigenvalues EBANDS = -2422.57861654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14128067 eV energy without entropy = -416.13964682 energy(sigma->0) = -416.14073606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10038 total energy-change (2. order) :-0.8109864E-02 (-0.1284692E-04) number of electron 674.0000009 magnetization -0.0637245 augmentation part 200.2224714 magnetization -0.0410663 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.433308 electrons x Angstroem Tr[quadrupol] -14427.373272 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005493 eV added-field ion interaction -29.502293 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10266E-01 rms(broyden)= 0.10266E-01 rms(prec ) = 0.11835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1928 13.4739 7.9562 2.8341 2.8341 1.5723 1.5723 1.5600 1.5600 1.5340 1.2251 0.7329 0.7329 0.5589 0.5589 0.7576 0.7576 0.6517 0.6517 0.5352 0.5352 0.0533 0.4067 0.3786 0.3786 0.3519 0.1540 0.1631 0.1677 0.1851 0.3268 0.2100 0.2977 0.2761 0.2761 0.2795 0.2602 0.2275 0.2458 0.2395 0.2395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.14450671 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403080.63913250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95333027 PAW double counting = 61928.70303338 -60307.18498249 entropy T*S EENTRO = -0.00164509 eigenvalues EBANDS = -2418.42869078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.14939054 eV energy without entropy = -416.14774545 energy(sigma->0) = -416.14884218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8431 total energy-change (2. order) :-0.1903642E-02 (-0.4149498E-05) number of electron 674.0000009 magnetization -0.0787635 augmentation part 200.2212793 magnetization -0.0619253 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.437156 electrons x Angstroem Tr[quadrupol] -14427.399266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005591 eV added-field ion interaction -29.764339 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90450E-02 rms(broyden)= 0.90449E-02 rms(prec ) = 0.10672E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2016 13.5482 8.4171 2.9034 2.9034 1.6346 1.6346 1.6834 1.6834 1.5025 1.2146 0.9309 0.7242 0.7242 0.5493 0.5493 0.7097 0.6304 0.6304 0.6117 0.5282 0.5282 0.0520 0.3932 0.3748 0.3670 0.1531 0.1677 0.1631 0.1857 0.3264 0.2082 0.3162 0.3014 0.2752 0.2752 0.2687 0.2350 0.2350 0.2371 0.2469 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.88236287 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403081.64914352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95197325 PAW double counting = 61928.54912397 -60307.02937874 entropy T*S EENTRO = -0.00168178 eigenvalues EBANDS = -2417.15874020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15129418 eV energy without entropy = -416.14961240 energy(sigma->0) = -416.15073359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7875 total energy-change (2. order) :-0.1253723E-02 (-0.3823043E-05) number of electron 674.0000009 magnetization -0.0435291 augmentation part 200.2209399 magnetization -0.0233878 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.441848 electrons x Angstroem Tr[quadrupol] -14427.448069 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005712 eV added-field ion interaction -30.083805 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81123E-02 rms(broyden)= 0.81121E-02 rms(prec ) = 0.93196E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2241 13.6407 9.4033 3.0476 2.7890 1.9635 1.9635 1.5673 1.5673 1.4296 1.1552 1.1552 0.7889 0.7889 0.5529 0.5529 0.7001 0.6435 0.6435 0.6188 0.5292 0.5292 0.0472 0.4180 0.3819 0.3686 0.1528 0.1632 0.1676 0.1853 0.3352 0.2104 0.3184 0.2852 0.2852 0.3048 0.2937 0.2680 0.2222 0.2518 0.2406 0.2406 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.56277595 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403083.02390838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95031747 PAW double counting = 61928.16731237 -60306.64845274 entropy T*S EENTRO = -0.00167056 eigenvalues EBANDS = -2415.46311199 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15254790 eV energy without entropy = -416.15087734 energy(sigma->0) = -416.15199105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7572 total energy-change (2. order) :-0.6609009E-03 (-0.3107236E-05) number of electron 674.0000009 magnetization -0.0300782 augmentation part 200.2201396 magnetization -0.0172211 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.446291 electrons x Angstroem Tr[quadrupol] -14427.415547 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005827 eV added-field ion interaction -31.717836 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70369E-02 rms(broyden)= 0.70368E-02 rms(prec ) = 0.82477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2327 13.7282 10.0366 3.1794 2.7800 2.0163 2.0163 1.5494 1.5494 1.4458 1.2228 1.2228 0.5662 0.5662 0.7598 0.7598 0.6968 0.6968 0.7195 0.6211 0.5431 0.5431 0.0462 0.4945 0.3926 0.3684 0.3684 0.1508 0.1630 0.1674 0.3295 0.3295 0.1853 0.3083 0.3018 0.2733 0.2733 0.2102 0.2129 0.2568 0.2332 0.2332 0.2477 0.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1321.92862979 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403084.17817927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94952040 PAW double counting = 61928.09567030 -60306.57377345 entropy T*S EENTRO = -0.00169975 eigenvalues EBANDS = -2412.67756680 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15320880 eV energy without entropy = -416.15150906 energy(sigma->0) = -416.15264222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6891 total energy-change (2. order) :-0.1782985E-03 (-0.1762353E-05) number of electron 674.0000009 magnetization -0.0312044 augmentation part 200.2199171 magnetization -0.0211431 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.449994 electrons x Angstroem Tr[quadrupol] -14427.384084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005924 eV added-field ion interaction -33.323610 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63953E-02 rms(broyden)= 0.63952E-02 rms(prec ) = 0.75481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2286 13.7745 10.1047 3.2029 3.0577 1.5571 1.5571 1.9966 1.9966 1.4729 1.3378 1.3378 0.9246 0.5477 0.5477 0.6859 0.6859 0.6904 0.6904 0.5543 0.5543 0.5711 0.5711 0.0479 0.4297 0.3709 0.3709 0.3735 0.1508 0.1631 0.1673 0.1848 0.3291 0.2060 0.2095 0.3051 0.3028 0.2702 0.2702 0.2724 0.2409 0.2409 0.2466 0.2466 0.2408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.32275881 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403085.22335609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94930460 PAW double counting = 61927.88328932 -60306.36039009 entropy T*S EENTRO = -0.00169096 eigenvalues EBANDS = -2410.02749267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15338710 eV energy without entropy = -416.15169614 energy(sigma->0) = -416.15282345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6327 total energy-change (2. order) : 0.2310816E-04 (-0.1267578E-05) number of electron 674.0000009 magnetization -0.0188909 augmentation part 200.2196835 magnetization -0.0092282 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.453558 electrons x Angstroem Tr[quadrupol] -14427.348360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006018 eV added-field ion interaction -34.940815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59793E-02 rms(broyden)= 0.59791E-02 rms(prec ) = 0.70645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2042 11.6798 9.8500 3.1932 2.0330 2.0330 1.4204 1.4204 1.6741 1.3683 1.3683 1.0740 0.8821 0.6017 0.6017 0.6513 0.6513 0.7375 0.6731 0.5420 0.5420 0.0554 0.4296 0.4126 0.3749 0.3467 0.1552 0.1643 0.1758 0.1846 0.1970 0.3208 0.2239 0.2239 0.3066 0.2762 0.2762 0.2910 0.2719 0.2451 0.2409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.70545880 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403086.17628143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94910597 PAW double counting = 61927.45832028 -60305.93381061 entropy T*S EENTRO = -0.00169439 eigenvalues EBANDS = -2407.45865258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15336399 eV energy without entropy = -416.15166960 energy(sigma->0) = -416.15279920 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6788 total energy-change (2. order) : 0.8478006E-04 (-0.1486484E-05) number of electron 674.0000009 magnetization -0.0164580 augmentation part 200.2189214 magnetization -0.0098836 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.457243 electrons x Angstroem Tr[quadrupol] -14427.313358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006116 eV added-field ion interaction -36.588930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55202E-02 rms(broyden)= 0.55201E-02 rms(prec ) = 0.65286E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2059 11.7635 10.0719 3.4480 2.0967 1.9503 1.9503 1.2895 1.2895 1.4009 1.4009 1.0806 0.6362 0.6362 0.8607 0.7272 0.7272 0.7399 0.6744 0.5484 0.5484 0.0551 0.4696 0.4094 0.3739 0.3739 0.1603 0.1681 0.1793 0.1898 0.1969 0.3321 0.3228 0.2806 0.2806 0.2284 0.2284 0.2986 0.2918 0.2724 0.2409 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.05724647 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403087.24947141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94957295 PAW double counting = 61927.36634450 -60305.84076567 entropy T*S EENTRO = -0.00170766 eigenvalues EBANDS = -2404.73868836 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15327921 eV energy without entropy = -416.15157155 energy(sigma->0) = -416.15270999 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6829 total energy-change (2. order) : 0.1260922E-03 (-0.1968428E-05) number of electron 674.0000009 magnetization -0.0251912 augmentation part 200.2183871 magnetization -0.0196134 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.461368 electrons x Angstroem Tr[quadrupol] -14427.211551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006227 eV added-field ion interaction -39.672142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49313E-02 rms(broyden)= 0.49312E-02 rms(prec ) = 0.58328E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2044 11.8030 10.0577 3.4187 2.3513 1.3641 1.3641 1.8158 1.8158 1.4906 1.4906 1.0003 1.0003 0.6523 0.6523 0.9020 0.9020 0.6774 0.6774 0.5964 0.5964 0.0535 0.5053 0.4572 0.3972 0.3819 0.1486 0.3418 0.1625 0.1748 0.1847 0.1971 0.2069 0.3238 0.3001 0.3001 0.2944 0.2805 0.2750 0.2433 0.2433 0.2447 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1313.97392287 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403088.38422281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94933023 PAW double counting = 61927.10729241 -60305.58116393 entropy T*S EENTRO = -0.00171675 eigenvalues EBANDS = -2400.52078512 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15315312 eV energy without entropy = -416.15143637 energy(sigma->0) = -416.15258087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6847 total energy-change (2. order) : 0.4662112E-04 (-0.1593501E-05) number of electron 674.0000009 magnetization -0.0306008 augmentation part 200.2180010 magnetization -0.0232079 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.461038 electrons x Angstroem Tr[quadrupol] -14428.436658 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006218 eV added-field ion interaction -16.259090 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53389E-02 rms(broyden)= 0.53387E-02 rms(prec ) = 0.71395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2100 11.7840 10.2166 3.4408 2.4701 1.5401 1.5401 1.7883 1.7883 1.6388 1.6388 1.1457 1.1457 0.8856 0.8856 0.6358 0.6358 0.6525 0.6525 0.5988 0.5988 0.0246 0.4987 0.4708 0.4708 0.3939 0.1439 0.3686 0.1630 0.1729 0.1849 0.1933 0.1970 0.3317 0.3188 0.2973 0.2973 0.2953 0.2801 0.2737 0.2418 0.2418 0.2447 0.2415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.38698374 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403089.42764443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94890600 PAW double counting = 61926.90411642 -60305.37813506 entropy T*S EENTRO = -0.00171210 eigenvalues EBANDS = -2422.88981104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15310650 eV energy without entropy = -416.15139440 energy(sigma->0) = -416.15253580 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6005 total energy-change (2. order) :-0.6421925E-04 (-0.7185011E-06) number of electron 674.0000009 magnetization -0.0318822 augmentation part 200.2177252 magnetization -0.0234569 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.462952 electrons x Angstroem Tr[quadrupol] -14429.024379 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006270 eV added-field ion interaction -5.276344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47385E-02 rms(broyden)= 0.47384E-02 rms(prec ) = 0.61446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2080 11.7814 10.2553 3.4699 2.6438 1.6195 1.6195 1.8451 1.7107 1.7107 1.6685 1.1681 1.1681 0.9176 0.9176 0.6496 0.6496 0.5994 0.5994 0.6569 0.6569 0.6355 0.0244 0.5132 0.4504 0.3955 0.1481 0.3674 0.1628 0.1691 0.1828 0.1852 0.2027 0.3017 0.3017 0.3272 0.3246 0.3246 0.2932 0.2804 0.2740 0.2482 0.2482 0.2402 0.2413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.36967868 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403090.02258051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94841323 PAW double counting = 61926.72517627 -60305.19872804 entropy T*S EENTRO = -0.00171695 eigenvalues EBANDS = -2433.27760337 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15317072 eV energy without entropy = -416.15145377 energy(sigma->0) = -416.15259840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5755 total energy-change (2. order) : 0.1076569E-04 (-0.4722148E-06) number of electron 674.0000009 magnetization -0.0272117 augmentation part 200.2175017 magnetization -0.0186318 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.464849 electrons x Angstroem Tr[quadrupol] -14429.322810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006322 eV added-field ion interaction 0.249802 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41577E-02 rms(broyden)= 0.41575E-02 rms(prec ) = 0.50458E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1247 10.5429 6.8495 3.4699 2.3044 1.9677 1.9677 1.6569 1.2419 1.2419 1.2866 1.2866 0.8682 0.7831 0.7831 0.7276 0.6718 0.5527 0.5527 0.0207 0.5677 0.1450 0.4149 0.3931 0.3931 0.1632 0.1855 0.1855 0.3820 0.3529 0.3529 0.2944 0.2944 0.3319 0.2926 0.2156 0.2259 0.2749 0.2582 0.2451 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.89577311 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403090.36005788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94799815 PAW double counting = 61926.63467849 -60305.10789385 entropy T*S EENTRO = -0.00172038 eigenvalues EBANDS = -2438.46612756 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15315995 eV energy without entropy = -416.15143957 energy(sigma->0) = -416.15258649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6321 total energy-change (2. order) : 0.6262922E-04 (-0.8302136E-06) number of electron 674.0000009 magnetization -0.0240544 augmentation part 200.2170407 magnetization -0.0168963 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 -0.467762 electrons x Angstroem Tr[quadrupol] -14429.415343 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006401 eV added-field ion interaction 1.646999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37943E-02 rms(broyden)= 0.37941E-02 rms(prec ) = 0.44550E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1361 10.7374 6.6960 3.2863 3.2863 2.1293 1.8508 1.8508 1.2598 1.2598 1.2852 1.2852 0.8686 0.7799 0.7799 0.7789 0.5686 0.5686 0.6365 0.0168 0.5695 0.4645 0.4645 0.4176 0.1459 0.3806 0.3597 0.3597 0.1632 0.1752 0.1882 0.1988 0.3366 0.3084 0.3084 0.2983 0.2256 0.2742 0.2742 0.2568 0.2452 0.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.29289056 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403090.81558133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94739515 PAW double counting = 61926.59470201 -60305.06788422 entropy T*S EENTRO = -0.00173705 eigenvalues EBANDS = -2439.40707241 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15309732 eV energy without entropy = -416.15136028 energy(sigma->0) = -416.15251831 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6495 total energy-change (2. order) : 0.1077234E-03 (-0.1196642E-05) number of electron 674.0000009 magnetization -0.0202368 augmentation part 200.2165360 magnetization -0.0138621 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 -0.472246 electrons x Angstroem Tr[quadrupol] -14429.387419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006524 eV added-field ion interaction 0.253777 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37854E-02 rms(broyden)= 0.37851E-02 rms(prec ) = 0.46125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1490 10.7196 5.0290 5.0290 4.0734 2.3130 1.7101 1.7101 1.7253 1.4023 1.1736 1.1736 0.6660 0.6660 0.8914 0.8211 0.7534 0.7534 0.0106 0.5942 0.5942 0.3232 0.3232 0.4536 0.4290 0.4290 0.1578 0.1630 0.3905 0.3507 0.3507 0.1825 0.3338 0.2205 0.2205 0.2177 0.3055 0.2901 0.2901 0.2690 0.2569 0.2447 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.89954532 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403091.66839249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94710743 PAW double counting = 61926.51591560 -60304.98898023 entropy T*S EENTRO = -0.00174654 eigenvalues EBANDS = -2437.16062868 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15298960 eV energy without entropy = -416.15124307 energy(sigma->0) = -416.15240742 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5745 total energy-change (2. order) : 0.4871505E-04 (-0.8456790E-06) number of electron 674.0000009 magnetization -0.0173331 augmentation part 200.2160744 magnetization -0.0118241 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.475533 electrons x Angstroem Tr[quadrupol] -14429.204777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006616 eV added-field ion interaction -4.000907 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36885E-02 rms(broyden)= 0.36883E-02 rms(prec ) = 0.46373E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1847 10.7864 6.0017 6.0017 3.8268 2.3086 1.8308 1.8308 1.7425 1.3401 1.1864 1.1864 0.7109 0.7109 0.8883 0.8302 0.7695 0.7695 0.0109 0.6377 0.5908 0.5908 0.3943 0.3943 0.4179 0.4179 0.3794 0.3794 0.1560 0.1632 0.1812 0.1858 0.2075 0.3448 0.3034 0.3034 0.3150 0.3150 0.2277 0.2855 0.2741 0.2569 0.2460 0.2405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.64477035 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403092.34600044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94690955 PAW double counting = 61926.50043804 -60304.97374346 entropy T*S EENTRO = -0.00175468 eigenvalues EBANDS = -2432.22775022 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15294089 eV energy without entropy = -416.15118621 energy(sigma->0) = -416.15235599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5633 total energy-change (2. order) : 0.2619570E-04 (-0.6992864E-06) number of electron 674.0000009 magnetization -0.0156881 augmentation part 200.2157003 magnetization -0.0109102 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.478081 electrons x Angstroem Tr[quadrupol] -14429.016175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006687 eV added-field ion interaction -8.301603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31233E-02 rms(broyden)= 0.31231E-02 rms(prec ) = 0.38823E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2154 10.8335 6.8837 6.8837 3.7753 2.2570 1.8563 1.8563 1.7974 1.3000 1.2030 1.2030 0.8417 0.8417 0.8902 0.8129 0.8129 0.7209 0.7209 0.4874 0.4874 0.5896 0.5896 0.0093 0.4737 0.3949 0.3675 0.3437 0.3437 0.3038 0.3038 0.1552 0.1631 0.1781 0.1864 0.3273 0.3092 0.2238 0.2238 0.2866 0.2239 0.2741 0.2577 0.2414 0.2414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.34400298 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403092.95684759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94667650 PAW double counting = 61926.46805463 -60304.94155539 entropy T*S EENTRO = -0.00175987 eigenvalues EBANDS = -2427.31567592 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15291469 eV energy without entropy = -416.15115482 energy(sigma->0) = -416.15232807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 75) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6199 total energy-change (2. order) : 0.6507275E-05 (-0.1064651E-05) number of electron 674.0000009 magnetization -0.0156881 augmentation part 200.2157003 magnetization -0.0109102 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.481254 electrons x Angstroem Tr[quadrupol] -14428.763363 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006776 eV added-field ion interaction -14.100245 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.54527192 Ewald energy TEWEN = 353080.35355666 -Hartree energ DENC = -403093.77024083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94631176 PAW double counting = 61926.31778917 -60304.79123295 entropy T*S EENTRO = -0.00176640 eigenvalues EBANDS = -2420.70323082 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.15290818 eV energy without entropy = -416.15114178 energy(sigma->0) = -416.15231938 -------------------------------------------------------------------------------------------------------- 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 -73.6653 2 -73.6552 3 -73.6600 4 -73.6638 5 -73.6675 6 -73.6668 7 -73.6654 8 -73.6710 9 -73.6698 10 -73.6548 11 -73.6636 12 -73.6519 13 -73.6663 14 -73.6571 15 -73.6707 16 -73.6620 17 -74.1763 18 -74.1899 19 -74.1771 20 -74.1783 21 -74.1719 22 -74.1900 23 -74.1794 24 -74.1988 25 -74.1831 26 -74.1767 27 -74.1796 28 -74.1754 29 -74.1865 30 -74.1816 31 -74.1808 32 -74.1921 33 -74.2132 34 -74.1765 35 -74.2051 36 -74.1841 37 -74.1697 38 -74.1676 39 -74.1756 40 -74.1764 41 -74.1843 42 -74.1788 43 -74.1827 44 -74.1810 45 -74.1707 46 -74.1799 47 -74.1985 48 -74.1685 49 -73.7152 50 -73.6353 51 -73.6905 52 -73.6548 53 -73.7017 54 -73.6457 55 -73.6802 56 -73.6683 57 -73.6589 58 -73.6660 59 -73.6608 60 -73.6656 61 -73.6800 62 -73.6862 63 -73.6563 64 -73.6678 65 -39.5440 66 -40.6421 67 -39.6152 68 -40.0053 69 -76.1739 70 -76.0642 71 -77.5466 72 -77.4573 73 -95.3796 E-fermi : -0.0133 XC(G=0): -5.1223 alpha+bet : -5.4047 Fermi energy: -0.0132670859 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1604 1.00000 2 -22.0885 1.00000 3 -20.8894 1.00000 4 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-1.5598 1.00000 260 -1.5561 1.00000 261 -1.5550 1.00000 262 -1.5501 1.00000 263 -1.5292 1.00000 264 -1.5267 1.00000 265 -1.5241 1.00000 266 -1.5218 1.00000 267 -1.5155 1.00000 268 -1.5091 1.00000 269 -1.3600 1.00000 270 -1.3519 1.00000 271 -1.3475 1.00000 272 -1.3417 1.00000 273 -1.3386 1.00000 274 -1.3356 1.00000 275 -1.3040 1.00000 276 -1.2857 1.00000 277 -1.2831 1.00000 278 -1.2815 1.00000 279 -1.2659 1.00000 280 -1.2402 1.00000 281 -1.2336 1.00000 282 -1.2316 1.00000 283 -1.2272 1.00000 284 -1.2243 1.00000 285 -1.2010 1.00000 286 -1.1928 1.00000 287 -1.1296 1.00000 288 -1.0973 1.00000 289 -1.0793 1.00000 290 -1.0726 1.00000 291 -1.0707 1.00000 292 -1.0605 1.00000 293 -1.0588 1.00000 294 -1.0501 1.00000 295 -0.9574 1.00000 296 -0.9558 1.00000 297 -0.9534 1.00000 298 -0.7809 1.00000 299 -0.7743 1.00000 300 -0.7384 1.00000 301 -0.5540 1.00000 302 -0.5518 1.00000 303 -0.5475 1.00000 304 -0.5455 1.00000 305 -0.5422 1.00000 306 -0.5413 1.00000 307 -0.4819 1.00000 308 -0.4788 1.00000 309 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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) -37.70343 E6 (eV) : -19.9359 E8 (eV) : -17.7676 % E8 : 47.12 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 388684.53209387894.31503************ -542.18828 -175.60556 32.40840 Hartree399013.57120398396.67914************ -328.24026 -141.16665 67.11051 E(xc) -2991.11934 -2991.69661 -3010.32915 -0.87269 -0.16816 -0.11226 Local ************************805606.94262 848.73011 315.58714 -107.04391 n-local 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-.105E+02 -.190E-02 0.108E-02 0.176E-01 ----------------------------------------------------------------------------------------------- -.528E+02 -.915E+01 -.709E+01 -.568E-13 0.171E-12 0.682E-12 0.528E+02 0.918E+01 0.910E+01 0.290E-01 -.319E-01 -.202E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00274 6.36677 0.01928 0.003106 -0.002441 -0.005693 9.61913 8.76678 0.01448 0.002332 -0.003242 0.003602 8.23337 6.36722 0.01842 -0.002189 -0.003064 -0.021580 6.84515 8.76767 0.02365 -0.001016 -0.003012 -0.011591 12.38797 3.96488 0.02070 0.005843 -0.002032 -0.007994 11.00484 1.56268 0.02947 0.000048 -0.002520 -0.002054 9.61896 3.96467 0.02158 -0.000443 -0.003781 -0.015693 2.69042 1.56586 0.02250 0.000485 0.002051 0.007957 15.16018 8.76674 0.02771 0.003540 -0.002359 -0.005232 13.77220 6.36772 0.01572 0.003068 -0.001715 -0.004930 12.38795 8.76573 0.02105 0.003012 -0.003004 0.003529 5.45903 6.36706 0.01431 0.001428 -0.003950 -0.010097 8.23151 1.56193 0.02566 0.000727 0.000236 -0.002803 6.84744 3.96343 0.01840 -0.002629 -0.000397 -0.011839 5.46045 1.56357 0.02700 0.001674 -0.001260 -0.002436 4.07386 3.96376 0.01841 0.002340 0.001267 -0.011950 12.38888 7.16194 2.31753 0.003683 -0.002549 -0.004549 11.00603 4.75878 2.31570 0.000639 -0.000003 -0.019749 9.62033 7.16495 2.31287 -0.000383 -0.002845 -0.012969 13.77518 4.76108 2.30853 0.007921 0.001072 0.001879 11.00517 9.56127 2.32232 0.000544 0.001904 -0.002070 4.08144 2.36402 2.32517 0.002830 0.006753 -0.006889 8.23673 9.56763 2.31291 -0.002938 -0.003796 -0.002015 12.39627 2.35972 2.32242 0.000064 0.011358 0.002439 8.23410 4.76022 2.30841 -0.003033 0.004328 -0.020604 6.84481 7.16269 2.30849 0.005028 0.000133 -0.009672 5.46069 4.75937 2.30573 0.002492 0.008732 -0.005547 15.16037 7.16034 2.31320 0.002266 -0.000280 -0.005780 9.62031 2.35670 2.31932 -0.002233 0.006692 -0.005722 13.77388 9.56157 2.32513 0.005799 0.000225 -0.006513 6.84700 2.36043 2.32194 0.003616 0.003699 -0.011491 16.54837 9.55867 2.33023 0.001730 0.001040 -0.008877 5.46508 3.15683 4.58030 -0.000145 0.003008 -0.014039 4.07044 5.55516 4.55299 0.007370 0.006317 0.000368 2.68916 3.15515 4.57917 0.014690 0.007870 0.009784 12.38634 5.55249 4.56987 0.004000 0.004370 -0.013618 6.84615 0.75713 4.58703 0.004046 0.005809 -0.009816 11.00366 7.95909 4.58089 0.003500 0.008685 -0.016477 4.07545 0.76121 4.58371 0.001824 0.001117 -0.008809 13.77582 7.96424 4.57520 0.001121 -0.001973 -0.006271 9.62588 5.55569 4.56134 -0.003196 0.004179 -0.025531 8.24244 3.15203 4.56584 -0.021779 0.012693 -0.006901 6.85007 5.56005 4.54774 0.004324 -0.011070 -0.010098 11.01133 3.14541 4.57468 -0.001111 0.013066 -0.021345 8.23208 7.97772 4.55691 0.004790 -0.002926 -0.017130 1.30399 0.75893 4.58646 0.001944 0.002783 -0.015760 5.46098 7.95943 4.57983 0.001933 0.005032 -0.027796 9.62085 0.75489 4.58855 -0.004765 0.008494 -0.013793 6.84657 3.94672 6.83484 -0.027852 0.013782 -0.051341 5.45569 1.54457 6.88873 0.013387 0.018675 -0.007165 4.05192 3.95213 6.85418 0.036852 0.016853 0.000828 8.23352 1.54909 6.88394 0.003774 0.019476 -0.008093 5.46017 6.36331 6.83012 0.010589 0.020009 -0.053034 15.15677 8.75746 6.89019 0.005744 0.002453 -0.009974 13.75845 6.36385 6.84344 0.005744 0.005448 0.004735 12.38725 8.75726 6.88733 0.002261 0.011624 -0.010422 2.68263 1.54942 6.88885 0.009050 0.005760 -0.015517 12.38303 3.95294 6.87935 0.003264 0.008777 -0.017611 11.00258 1.55060 6.89276 -0.001585 0.008952 -0.025059 9.63644 3.95113 6.85372 0.021067 -0.007196 -0.106933 9.61989 8.76284 6.88164 -0.004170 -0.008264 -0.019260 8.25276 6.38340 6.81307 0.007503 0.107179 -0.229864 6.84906 8.76231 6.88356 0.001673 -0.010417 -0.020421 11.00604 6.35869 6.87953 -0.012774 -0.002866 -0.031260 8.21881 3.87646 9.35207 -0.321499 1.749537 -0.587242 8.11706 5.37854 8.76794 1.784427 2.097682 -2.190939 5.55362 4.83872 9.52497 0.534721 0.057011 0.149325 4.69584 6.13017 9.49625 0.017362 0.409998 0.149681 7.71676 4.76180 9.32532 -1.943682 -3.016968 1.056498 4.67671 5.18501 9.29566 -0.616175 -0.389354 -0.197152 8.71326 3.55000 10.97029 0.200680 -0.816465 0.002839 6.43100 4.82236 11.47659 0.000722 -0.154227 -0.659279 7.63869 4.08830 11.77465 0.201022 -0.222153 3.290828 ----------------------------------------------------------------------------------- total drift: -0.001355 0.001742 -0.003622 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -453.8563353949 eV energy without entropy= -453.8545689922 energy(sigma->0) = -453.85574659 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.791 2 0.375 0.213 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.791 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.202 7.791 8 0.376 0.214 7.202 7.791 9 0.375 0.214 7.201 7.791 10 0.375 0.213 7.203 7.791 11 0.375 0.214 7.201 7.791 12 0.374 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.197 7.836 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.366 0.273 7.196 7.834 33 0.366 0.275 7.192 7.834 34 0.366 0.274 7.200 7.840 35 0.366 0.275 7.194 7.835 36 0.365 0.273 7.198 7.837 37 0.365 0.272 7.199 7.835 38 0.365 0.271 7.199 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.198 7.836 41 0.366 0.274 7.199 7.839 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.199 7.840 44 0.366 0.274 7.199 7.839 45 0.366 0.273 7.201 7.840 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.194 7.834 48 0.365 0.273 7.199 7.837 49 0.366 0.216 7.215 7.797 50 0.374 0.213 7.207 7.794 51 0.365 0.212 7.209 7.786 52 0.376 0.215 7.205 7.795 53 0.368 0.216 7.214 7.798 54 0.375 0.214 7.205 7.794 55 0.377 0.216 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 7.204 7.794 59 0.375 0.215 7.203 7.793 60 0.377 0.217 7.214 7.807 61 0.376 0.217 7.201 7.794 62 0.383 0.224 7.223 7.831 63 0.375 0.215 7.204 7.794 64 0.376 0.216 7.203 7.794 65 1.115 0.635 0.344 2.094 66 1.259 0.792 0.411 2.462 67 1.175 0.663 0.361 2.198 68 1.190 0.645 0.360 2.195 69 0.148 0.647 0.000 0.795 70 0.147 0.641 0.000 0.789 71 0.156 0.625 0.000 0.781 72 0.156 0.622 0.000 0.778 73 0.524 0.688 0.120 1.332 -------------------------------------------------- tot 29.56 21.58 462.47 513.60 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 0.000 0.000 -0.000 -0.000 9 0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 0.000 0.000 -0.000 -0.000 15 0.000 0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 0.000 0.000 -0.000 -0.000 18 0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 0.000 0.000 -0.000 -0.000 23 0.000 0.000 -0.000 -0.000 24 0.000 0.000 -0.000 -0.000 25 0.000 0.000 -0.000 -0.000 26 0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 0.000 0.000 -0.000 -0.000 29 0.000 0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 0.000 0.000 -0.000 -0.000 32 0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 0.000 0.000 -0.000 -0.000 37 0.000 0.000 -0.000 -0.000 38 0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 0.000 0.000 -0.000 -0.000 41 0.000 0.000 -0.000 -0.000 42 0.000 0.000 -0.000 -0.000 43 0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 0.000 0.000 -0.000 -0.000 48 0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 -0.000 0.000 0.000 66 0.000 0.000 0.000 0.000 67 0.000 0.000 0.000 0.000 68 0.000 0.000 0.000 0.000 69 0.000 0.000 0.000 0.000 70 0.000 0.000 0.000 0.000 71 -0.000 -0.000 -0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 0.00 -0.01 -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): 6759.906 User time (sec): 5288.600 System time (sec): 1471.305 Elapsed time (sec): 6763.298 Maximum memory used (kb): 212864. Average memory used (kb): N/A Minor page faults: 414650 Major page faults: 9 Voluntary context switches: 3454