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 2024.09.26 00:02:37 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 2.78 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 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 16 2.77 8 2.77 10 2.77 1 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 2.80 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.78 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 4 2.77 6 2.77 5 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 11 2.77 4 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80 17 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 13 2.77 1 2.77 15 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 2.79 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 2.78 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.78 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 8 2.77 11 2.77 13 2.77 16 2.77 14 2.77 31 2.80 22 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 0.745 0.746 0.080- 19 2.77 40 2.77 21 2.77 36 2.77 30 2.77 28 2.77 38 2.77 18 2.77 20 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 2.76 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 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 17 2.77 38 2.77 31 2.77 22 2.77 37 2.77 39 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 27 2.76 35 2.76 31 2.76 33 2.77 39 2.77 23 2.77 24 2.77 21 2.77 20 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 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 46 2.77 18 2.77 32 2.78 29 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 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 19 2.78 47 2.78 25 2.78 23 2.78 4 2.79 3 2.79 12 2.79 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77 33 2.79 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 26 2.77 40 2.77 32 2.77 30 2.77 27 2.77 47 2.77 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 31 2.77 18 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 17 2.77 31 2.77 29 2.77 28 2.77 48 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 22 2.76 33 2.77 27 2.77 30 2.77 25 2.77 21 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 26 2.77 29 2.77 46 2.77 28 2.77 30 2.77 24 2.78 23 2.78 9 2.80 4 2.80 6 2.80 33 0.329 0.329 0.158- 49 2.75 22 2.77 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 42 2.78 35 2.78 27 2.79 51 2.79 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 47 2.78 43 2.78 53 2.79 55 2.80 51 2.81 35 0.078 0.329 0.158- 44 2.76 24 2.76 22 2.76 39 2.77 46 2.77 34 2.77 51 2.77 36 2.77 33 2.78 20 2.78 58 2.80 57 2.81 36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78 55 2.78 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 39 2.77 30 2.77 38 2.77 21 2.77 42 2.77 31 2.78 48 2.78 52 2.79 56 2.80 50 2.80 38 0.578 0.829 0.158- 41 2.77 37 2.77 21 2.77 17 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 37 2.77 46 2.77 33 2.77 21 2.77 38 2.77 23 2.78 50 2.80 61 2.80 57 2.81 40 0.828 0.830 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 47 2.77 28 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 2.76 25 2.77 38 2.77 42 2.77 43 2.78 44 2.78 60 2.79 45 2.80 64 2.82 42 0.580 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78 49 2.78 43 2.79 60 2.80 52 2.82 43 0.328 0.579 0.156- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 45 2.78 42 2.79 53 2.79 62 2.79 49 2.80 44 0.830 0.327 0.157- 46 2.75 24 2.76 35 2.76 48 2.76 29 2.77 42 2.77 36 2.77 60 2.77 18 2.78 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.75 39 2.76 62 2.76 19 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.82 46 0.078 0.079 0.158- 44 2.75 45 2.75 35 2.77 32 2.77 48 2.77 39 2.77 47 2.77 24 2.77 23 2.78 63 2.80 57 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 46 2.77 40 2.77 43 2.77 28 2.77 26 2.78 34 2.78 63 2.81 54 2.81 48 0.829 0.079 0.158- 42 2.76 44 2.76 47 2.77 40 2.77 32 2.77 46 2.77 30 2.77 37 2.78 29 2.78 52 2.79 54 2.80 59 2.80 49 0.412 0.411 0.235- 66 2.73 33 2.75 52 2.77 50 2.78 42 2.78 53 2.79 51 2.80 43 2.80 60 2.80 62 2.82 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 2.81 51 0.159 0.412 0.236- 58 2.75 57 2.76 35 2.77 55 2.78 50 2.79 33 2.79 49 2.80 53 2.80 34 2.81 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.79 48 2.79 37 2.79 42 2.82 53 0.161 0.663 0.235- 47 2.76 68 2.77 54 2.77 63 2.77 34 2.79 55 2.79 43 2.79 49 2.79 51 2.80 62 2.80 54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 51 2.78 40 2.78 58 2.78 36 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 64 2.77 61 2.77 54 2.77 37 2.80 38 2.81 40 2.81 57 0.161 0.162 0.237- 63 2.76 51 2.76 61 2.76 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 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.80 36 2.81 59 0.912 0.162 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 0.664 0.412 0.236- 58 2.74 59 2.76 64 2.77 44 2.77 52 2.79 41 2.79 42 2.80 49 2.80 62 2.80 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.666 0.234- 66 2.32 61 2.74 64 2.75 45 2.76 41 2.76 63 2.76 43 2.79 53 2.80 60 2.80 49 2.82 63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 53 2.77 61 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.662 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.556 0.384 0.322- 69 1.33 66 1.72 66 0.449 0.554 0.305- 69 0.74 65 1.72 62 2.32 49 2.73 67 0.248 0.501 0.327- 70 0.93 68 1.54 68 0.105 0.635 0.326- 70 0.93 67 1.54 53 2.77 69 0.440 0.507 0.321- 66 0.74 65 1.33 70 0.154 0.539 0.321- 67 0.93 68 0.93 71 0.592 0.382 0.379- 72 0.339 0.503 0.398- 73 1.23 73 0.466 0.428 0.400- 72 1.23 ----------------------------------------------------------------------------- | | | 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 !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- 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) 0.660873570 0.663134840 0.000665080 0.411083860 0.913092200 0.000471780 0.411089850 0.663185430 0.000654440 0.160853590 0.913200060 0.000787420 0.910901230 0.412971520 0.000730340 0.911278630 0.162780560 0.001008720 0.661178450 0.412950490 0.000753200 0.161194960 0.163092570 0.000784980 0.910864120 0.913079390 0.000904860 0.910625070 0.663198530 0.000535590 0.660904430 0.912963470 0.000695760 0.160814150 0.663173260 0.000474250 0.661164150 0.162649970 0.000872740 0.411265400 0.412792840 0.000619550 0.411108500 0.162867260 0.000949700 0.161062570 0.412821440 0.000689920 0.744500180 0.745963880 0.079760970 0.744977150 0.495675550 0.079709720 0.494679710 0.746260990 0.079601400 0.994550930 0.495891140 0.079465060 0.494787530 0.995840610 0.079911540 0.245137140 0.246262770 0.080129030 0.244725150 0.996591670 0.079578060 0.995350130 0.245808850 0.079940650 0.494928670 0.495721480 0.079438660 0.244387030 0.746053050 0.079373380 0.244809700 0.495657060 0.079334640 0.994507290 0.745815500 0.079560310 0.745041190 0.245479100 0.079801170 0.744422670 0.995883890 0.080016760 0.494677380 0.245903940 0.079941490 0.994786530 0.995727840 0.080142030 0.328687440 0.329038600 0.157864740 0.077809970 0.578663590 0.156709040 0.078307320 0.328695440 0.157681010 0.828147430 0.578330530 0.157342480 0.578047520 0.078873560 0.157914480 0.578060920 0.828973410 0.157712850 0.327997340 0.079397760 0.157818190 0.827818630 0.829618410 0.157467120 0.579005600 0.578726300 0.157008130 0.579544190 0.328209640 0.157081950 0.328304650 0.579412090 0.156424360 0.829733610 0.327477530 0.157431030 0.326945900 0.831163520 0.156803360 0.078131880 0.079261240 0.157903710 0.077948840 0.829383840 0.157513160 0.828516360 0.078735750 0.157938120 0.411897570 0.411027180 0.235018170 0.411620910 0.160817780 0.237169840 0.159202530 0.411954840 0.236066900 0.662121520 0.161174740 0.236825170 0.160885660 0.663383240 0.234923950 0.911012370 0.912299790 0.237144290 0.909609750 0.663000640 0.235564000 0.661326940 0.912148130 0.237092240 0.161286060 0.161580500 0.237199190 0.911172230 0.411815540 0.236859110 0.911762370 0.161572740 0.237292080 0.664084050 0.411714440 0.235643200 0.411377480 0.912941670 0.236925070 0.412092390 0.665567740 0.234394840 0.161410830 0.912926900 0.236941600 0.661673850 0.662438140 0.236883060 0.556363300 0.384343980 0.321567720 0.448902720 0.554185370 0.304934170 0.248286200 0.501359260 0.327013240 0.104630060 0.634624240 0.325704750 0.439998050 0.507005000 0.320980770 0.154103200 0.538750040 0.321203190 0.591510970 0.382325400 0.379032390 0.338759360 0.503302740 0.397940850 0.465535240 0.427607030 0.399544650 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) 0.66087357 0.66313484 0.00066508 0.41108386 0.91309220 0.00047178 0.41108985 0.66318543 0.00065444 0.16085359 0.91320006 0.00078742 0.91090123 0.41297152 0.00073034 0.91127863 0.16278056 0.00100872 0.66117845 0.41295049 0.00075320 0.16119496 0.16309257 0.00078498 0.91086412 0.91307939 0.00090486 0.91062507 0.66319853 0.00053559 0.66090443 0.91296347 0.00069576 0.16081415 0.66317326 0.00047425 0.66116415 0.16264997 0.00087274 0.41126540 0.41279284 0.00061955 0.41110850 0.16286726 0.00094970 0.16106257 0.41282144 0.00068992 0.74450018 0.74596388 0.07976097 0.74497715 0.49567555 0.07970972 0.49467971 0.74626099 0.07960140 0.99455093 0.49589114 0.07946506 0.49478753 0.99584061 0.07991154 0.24513714 0.24626277 0.08012903 0.24472515 0.99659167 0.07957806 0.99535013 0.24580885 0.07994065 0.49492867 0.49572148 0.07943866 0.24438703 0.74605305 0.07937338 0.24480970 0.49565706 0.07933464 0.99450729 0.74581550 0.07956031 0.74504119 0.24547910 0.07980117 0.74442267 0.99588389 0.08001676 0.49467738 0.24590394 0.07994149 0.99478653 0.99572784 0.08014203 0.32868744 0.32903860 0.15786474 0.07780997 0.57866359 0.15670904 0.07830732 0.32869544 0.15768101 0.82814743 0.57833053 0.15734248 0.57804752 0.07887356 0.15791448 0.57806092 0.82897341 0.15771285 0.32799734 0.07939776 0.15781819 0.82781863 0.82961841 0.15746712 0.57900560 0.57872630 0.15700813 0.57954419 0.32820964 0.15708195 0.32830465 0.57941209 0.15642436 0.82973361 0.32747753 0.15743103 0.32694590 0.83116352 0.15680336 0.07813188 0.07926124 0.15790371 0.07794884 0.82938384 0.15751316 0.82851636 0.07873575 0.15793812 0.41189757 0.41102718 0.23501817 0.41162091 0.16081778 0.23716984 0.15920253 0.41195484 0.23606690 0.66212152 0.16117474 0.23682517 0.16088566 0.66338324 0.23492395 0.91101237 0.91229979 0.23714429 0.90960975 0.66300064 0.23556400 0.66132694 0.91214813 0.23709224 0.16128606 0.16158050 0.23719919 0.91117223 0.41181554 0.23685911 0.91176237 0.16157274 0.23729208 0.66408405 0.41171444 0.23564320 0.41137748 0.91294167 0.23692507 0.41209239 0.66556774 0.23439484 0.16141083 0.91292690 0.23694160 0.66167385 0.66243814 0.23688306 0.55636330 0.38434398 0.32156772 0.44890272 0.55418537 0.30493417 0.24828620 0.50135926 0.32701324 0.10463006 0.63462424 0.32570475 0.43999805 0.50700500 0.32098077 0.15410320 0.53875004 0.32120319 0.59151097 0.38232540 0.37903239 0.33875936 0.50330274 0.39794085 0.46553524 0.42760703 0.39954465 position of ions in cartesian coordinates (Angst): 11.00309291 6.36711333 0.01932218 9.61932554 8.76708803 0.01370635 8.23404645 6.36759907 0.01901306 6.84564570 8.76812365 0.02287645 12.38835668 3.96516110 0.02121814 11.00561999 1.56294348 0.02930575 9.61958884 3.96495918 0.02188228 2.69124764 1.56593925 0.02280556 15.16026783 8.76696504 0.02628837 13.77241565 6.36772485 0.01556018 12.38834738 8.76585203 0.02021351 5.45919756 6.36748222 0.01377811 8.23190207 1.56168961 0.02535520 6.84795414 3.96344550 0.01799942 5.46076484 1.56377593 0.02759108 4.07413916 3.96372010 0.02004384 12.38941127 7.16239938 2.31724855 11.00723874 4.75924686 2.31575961 9.62132394 7.16525209 2.31261265 13.77543316 4.76131685 2.30865165 11.00605129 9.56159991 2.32162297 4.08295590 2.36450096 2.32794158 8.23779838 9.56881124 2.31193457 12.39797533 2.36014263 2.32246868 8.23523108 4.75968785 2.30788466 6.84520155 7.16325555 2.30598812 5.46183019 4.75906932 2.30486263 15.16039234 7.16097470 2.31141889 9.62099742 2.35697652 2.31841645 13.77397082 9.56201546 2.32467986 6.84759420 2.36105564 2.32249309 16.54886461 9.56051714 2.32831926 5.46813326 3.15927611 4.58635144 4.07046352 5.55605955 4.55277557 2.69029184 3.15598124 4.58101364 12.38753293 5.55286166 4.57117853 6.84598610 0.75730736 4.58779651 11.00427511 7.95941840 4.58193867 4.07661086 0.76234049 4.58499905 13.77688916 7.96561139 4.57479962 9.62751653 5.55666166 4.56146485 8.24476143 3.15131682 4.56360950 6.85182204 5.56324630 4.54450493 11.01452787 3.14428744 4.57375112 8.23232898 7.98044682 4.55551579 1.30562093 0.76102968 4.58748361 5.46185814 7.96335916 4.57613719 9.62214491 0.75598417 4.58848330 6.84517510 3.94649245 6.82784466 5.45508469 1.54409777 6.89035586 4.04871313 3.95539941 6.85831280 8.23433847 1.54752514 6.88034237 5.46115440 6.36949835 6.82510734 15.15758979 8.75947968 6.88961357 13.76006190 6.36582480 6.84370234 12.38851191 8.75802351 6.88810140 2.68387557 1.55142106 6.89120855 12.38495311 3.95406191 6.88132841 11.00428767 1.55134655 6.89390723 9.64495095 3.95309120 6.84600329 9.62174642 8.76564271 6.88324470 8.25836773 6.39047291 6.80973542 6.85030951 8.76550090 6.88372494 11.00810341 6.36042394 6.88202421 8.29893511 3.69029273 9.34231783 8.04903763 5.32103102 8.85907308 5.53198365 4.81381920 9.50052332 4.67803018 6.09336777 9.46250853 7.68877046 4.86802698 9.32526552 4.69506013 5.17282814 9.33172735 8.67742388 3.67091126 11.01180509 6.54582403 4.83247960 11.56114145 7.53176009 4.10568448 11.60773571 -------------------------------------------------------------------------------------------------------- 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 4620 (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 : 9024 total energy-change (2. order) : 0.4250182E+04 (-0.2541280E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14422.549315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005130 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742214 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403622.60385970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.29054505 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00297605 eigenvalues EBANDS = 2445.17844560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4250.18227354 eV energy without entropy = 4250.18524959 energy(sigma->0) = 4250.18326556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.4346210E+04 (-0.3946752E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14422.549315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005130 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742214 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403622.60385970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.29054505 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00450151 eigenvalues EBANDS = -1901.03035307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.02805058 eV energy without entropy = -96.02354907 energy(sigma->0) = -96.02655008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10312 total energy-change (2. order) :-0.3243890E+03 (-0.3033437E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14422.549315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005130 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742214 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403622.60385970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.29054505 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00587279 eigenvalues EBANDS = -2225.42976423 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.41708744 eV energy without entropy = -420.42296023 energy(sigma->0) = -420.41904504 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10728 total energy-change (2. order) :-0.8356585E+01 (-0.8248551E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14422.549315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005130 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742214 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403622.60385970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.29054505 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00563672 eigenvalues EBANDS = -2233.78611294 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.77367223 eV energy without entropy = -428.77930895 energy(sigma->0) = -428.77555113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11064 total energy-change (2. order) :-0.2858885E+00 (-0.2852169E+00) number of electron 674.0000009 magnetization 69.8203426 augmentation part 188.7234595 magnetization 54.2626834 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14422.549315 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10840E+02 rms(broyden)= 0.10840E+02 rms(prec ) = 0.10908E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742214 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403622.60385970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.29054505 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00561999 eigenvalues EBANDS = -2234.07198474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.05956076 eV energy without entropy = -429.06518075 energy(sigma->0) = -429.06143409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9691 total energy-change (2. order) : 0.5457666E+02 (-0.1135171E+02) number of electron 674.0000009 magnetization 66.5966575 augmentation part 199.3804229 magnetization 48.9462114 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.410126 electrons x Angstroem Tr[quadrupol] -14412.279107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004921 eV added-field ion interaction 4.678817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73118E+01 rms(broyden)= 0.73115E+01 rms(prec ) = 0.76808E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0417 1.0417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.32618830 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -402873.80950218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 379.60674970 PAW double counting = 52795.55556888 -51087.42251837 entropy T*S EENTRO = 0.00375420 eigenvalues EBANDS = -2850.55391059 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.48289725 eV energy without entropy = -374.48665145 energy(sigma->0) = -374.48414865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11274 total energy-change (2. order) :-0.3998739E+03 (-0.4593380E+02) number of electron 674.0000008 magnetization 64.8801012 augmentation part 182.2904248 magnetization 46.7085324 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -6.270497 electrons x Angstroem Tr[quadrupol] -14433.607992 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.150304 eV added-field ion interaction -127.662013 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14018E+02 rms(broyden)= 0.14018E+02 rms(prec ) = 0.18677E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7279 1.2539 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1224.83997598 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403799.12190357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.07082196 PAW double counting = 58361.10502996 -56693.95754446 entropy T*S EENTRO = -0.01174923 eigenvalues EBANDS = -2138.09217767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -774.35677424 eV energy without entropy = -774.34502500 energy(sigma->0) = -774.35285783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10168 total energy-change (2. order) : 0.2529163E+03 (-0.1394682E+02) number of electron 674.0000009 magnetization 62.5264493 augmentation part 196.8621143 magnetization 49.3300687 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 3.522088 electrons x Angstroem Tr[quadrupol] -14427.234181 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.362918 eV added-field ion interaction 103.232624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97361E+01 rms(broyden)= 0.97357E+01 rms(prec ) = 0.11439E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6972 1.5715 0.3585 0.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1456.52199771 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403341.58499351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.63852109 PAW double counting = 60842.82730305 -59202.93397355 entropy T*S EENTRO = 0.01200398 eigenvalues EBANDS = -2548.73210397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -521.44047238 eV energy without entropy = -521.45247637 energy(sigma->0) = -521.44447371 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10192 total energy-change (2. order) : 0.1332314E+03 (-0.7215165E+01) number of electron 674.0000009 magnetization 60.4506144 augmentation part 202.3502360 magnetization 47.9388839 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.867089 electrons x Angstroem Tr[quadrupol] -14403.498056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021996 eV added-field ion interaction 35.762736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48420E+01 rms(broyden)= 0.48418E+01 rms(prec ) = 0.58567E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7293 1.7935 0.4967 0.4967 0.1301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1389.39303250 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -402673.94943292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.72212908 PAW double counting = 63586.98483555 -61972.41150168 entropy T*S EENTRO = -0.00268394 eigenvalues EBANDS = -2993.75620323 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.20905184 eV energy without entropy = -388.20636789 energy(sigma->0) = -388.20815719 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) :-0.5753297E+01 (-0.4586925E+01) number of electron 674.0000009 magnetization 58.8931067 augmentation part 200.4993337 magnetization 45.2450616 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.550376 electrons x Angstroem Tr[quadrupol] -14415.956919 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.070321 eV added-field ion interaction -54.693145 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51044E+01 rms(broyden)= 0.51040E+01 rms(prec ) = 0.72327E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6897 1.9367 0.6973 0.1366 0.3389 0.3389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.88882710 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403070.23566909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.80558135 PAW double counting = 64035.12816803 -62411.33593587 entropy T*S EENTRO = -0.01076907 eigenvalues EBANDS = -2524.01332382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.96234858 eV energy without entropy = -393.95157951 energy(sigma->0) = -393.95875889 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10184 total energy-change (2. order) : 0.1622556E+02 (-0.2463161E+01) number of electron 674.0000010 magnetization 56.6172815 augmentation part 200.5004256 magnetization 40.6616305 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.217062 electrons x Angstroem Tr[quadrupol] -14429.892701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001378 eV added-field ion interaction 7.009729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44171E+01 rms(broyden)= 0.44166E+01 rms(prec ) = 0.58447E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7089 2.2853 0.8217 0.4172 0.4172 0.1561 0.1561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.66064332 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403355.22045958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.30100229 PAW double counting = 64550.04192156 -62926.31020604 entropy T*S EENTRO = -0.01588599 eigenvalues EBANDS = -2289.00457461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.73678624 eV energy without entropy = -377.72090025 energy(sigma->0) = -377.73149091 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9944 total energy-change (2. order) : 0.7769901E+01 (-0.7894389E+00) number of electron 674.0000010 magnetization 55.9245235 augmentation part 200.6353910 magnetization 41.4702452 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.863499 electrons x Angstroem Tr[quadrupol] -14422.874586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021814 eV added-field ion interaction 22.732839 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29956E+01 rms(broyden)= 0.29955E+01 rms(prec ) = 0.37029E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6559 2.0825 0.7299 0.7299 0.3568 0.3568 0.1426 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.36331768 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403216.53223180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80297726 PAW double counting = 65619.63458582 -64006.38532663 entropy T*S EENTRO = 0.01615542 eigenvalues EBANDS = -2421.67713547 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.96688492 eV energy without entropy = -369.98304034 energy(sigma->0) = -369.97227006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10068 total energy-change (2. order) : 0.3963407E+01 (-0.2111402E+00) number of electron 674.0000010 magnetization 55.2922284 augmentation part 201.1605527 magnetization 39.7043312 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.850220 electrons x Angstroem Tr[quadrupol] -14419.955989 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021148 eV added-field ion interaction 14.773016 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22856E+01 rms(broyden)= 0.22856E+01 rms(prec ) = 0.29230E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6032 2.0716 0.6905 0.6905 0.3712 0.3712 0.3139 0.1458 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.40416034 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403138.59726195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.72411814 PAW double counting = 65078.77051108 -63461.28973575 entropy T*S EENTRO = -0.00871489 eigenvalues EBANDS = -2492.81732805 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.00347829 eV energy without entropy = -365.99476339 energy(sigma->0) = -366.00057332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10147 total energy-change (2. order) : 0.1843668E+00 (-0.1164699E+00) number of electron 674.0000010 magnetization 54.0723575 augmentation part 201.2036971 magnetization 38.5734625 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.796874 electrons x Angstroem Tr[quadrupol] -14417.746134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.018578 eV added-field ion interaction 16.223688 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15434E+01 rms(broyden)= 0.15434E+01 rms(prec ) = 0.18091E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5850 2.1116 0.6392 0.6392 0.5573 0.3863 0.3863 0.1438 0.1904 0.2108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.85740313 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403093.01658634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.68337007 PAW double counting = 65010.99610045 -63392.68616735 entropy T*S EENTRO = -0.01616878 eigenvalues EBANDS = -2538.44783551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.81911152 eV energy without entropy = -365.80294275 energy(sigma->0) = -365.81372193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10411 total energy-change (2. order) :-0.3393447E+01 (-0.9874591E-01) number of electron 674.0000009 magnetization 52.0156168 augmentation part 201.2255062 magnetization 36.2006546 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.717114 electrons x Angstroem Tr[quadrupol] -14415.396428 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015045 eV added-field ion interaction 25.297864 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12518E+01 rms(broyden)= 0.12517E+01 rms(prec ) = 0.13597E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6179 2.1256 0.7110 0.7110 0.6868 0.6868 0.3675 0.3675 0.1442 0.1791 0.1998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.93511152 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403047.83961338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.24471945 PAW double counting = 65195.35163432 -63578.28521804 entropy T*S EENTRO = -0.00545223 eigenvalues EBANDS = -2591.42451335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.21255891 eV energy without entropy = -369.20710667 energy(sigma->0) = -369.21074150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10956 total energy-change (2. order) :-0.6379619E+01 (-0.1453079E+00) number of electron 674.0000009 magnetization 49.8543051 augmentation part 200.9852169 magnetization 35.3213323 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.569542 electrons x Angstroem Tr[quadrupol] -14415.525040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009490 eV added-field ion interaction 13.294702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17523E+01 rms(broyden)= 0.17523E+01 rms(prec ) = 0.21559E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6385 2.0501 0.8027 0.8027 0.8899 0.8899 0.3527 0.3527 0.3663 0.1442 0.1780 0.1940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.93750498 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403082.32784214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.15799569 PAW double counting = 65276.90576544 -63659.34600845 entropy T*S EENTRO = -0.01963634 eigenvalues EBANDS = -2548.71072943 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.59217743 eV energy without entropy = -375.57254108 energy(sigma->0) = -375.58563198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10908 total energy-change (2. order) :-0.2896953E+01 (-0.1284332E+00) number of electron 674.0000009 magnetization 47.9185700 augmentation part 200.6379795 magnetization 33.1099632 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.344317 electrons x Angstroem Tr[quadrupol] -14417.974861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003468 eV added-field ion interaction 5.982693 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15361E+01 rms(broyden)= 0.15361E+01 rms(prec ) = 0.19707E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6468 1.9528 1.1609 1.1609 0.7008 0.7008 0.6193 0.3615 0.3615 0.1442 0.2348 0.1802 0.1839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.63151731 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403160.66192082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.65991116 PAW double counting = 65188.87967458 -63569.02472357 entropy T*S EENTRO = -0.01434850 eigenvalues EBANDS = -2466.77001381 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.48913084 eV energy without entropy = -378.47478234 energy(sigma->0) = -378.48434801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10571 total energy-change (2. order) :-0.2493384E+01 (-0.8182846E-01) number of electron 674.0000009 magnetization 44.5559607 augmentation part 200.5221536 magnetization 29.4885358 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.219742 electrons x Angstroem Tr[quadrupol] -14419.901859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001413 eV added-field ion interaction 3.162501 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11902E+01 rms(broyden)= 0.11902E+01 rms(prec ) = 0.15493E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6908 1.9031 1.9031 1.2844 0.7099 0.7099 0.6719 0.3676 0.3676 0.3326 0.1442 0.2259 0.1850 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.81338098 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403209.37991663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.62385219 PAW double counting = 65130.75229990 -63509.63784007 entropy T*S EENTRO = -0.01409925 eigenvalues EBANDS = -2416.95096430 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.98251438 eV energy without entropy = -380.96841513 energy(sigma->0) = -380.97781463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11646 total energy-change (2. order) :-0.5066707E+01 (-0.1672555E+00) number of electron 674.0000009 magnetization 42.2440363 augmentation part 200.4734870 magnetization 28.2604593 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.177531 electrons x Angstroem Tr[quadrupol] -14421.928322 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000922 eV added-field ion interaction 2.555002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83659E+00 rms(broyden)= 0.83656E+00 rms(prec ) = 0.10099E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7112 2.3979 1.8566 1.2622 0.7468 0.7468 0.6791 0.4606 0.3725 0.3725 0.3367 0.1442 0.2206 0.1846 0.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.20637254 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403249.06645957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.76085441 PAW double counting = 65108.88442881 -63487.38000391 entropy T*S EENTRO = -0.01711554 eigenvalues EBANDS = -2378.24807139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.04922186 eV energy without entropy = -386.03210632 energy(sigma->0) = -386.04351668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10873 total energy-change (2. order) :-0.2845928E+01 (-0.7081070E-01) number of electron 674.0000009 magnetization 39.3255063 augmentation part 200.5686115 magnetization 26.2827113 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.217036 electrons x Angstroem Tr[quadrupol] -14422.110538 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001378 eV added-field ion interaction 3.123558 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74722E+00 rms(broyden)= 0.74721E+00 rms(prec ) = 0.87610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7158 2.6857 1.9130 1.0832 0.7927 0.7927 0.8220 0.3672 0.3672 0.4453 0.4453 0.2983 0.1442 0.2198 0.1759 0.1849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.77447211 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403244.70918639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.68207498 PAW double counting = 65090.69673213 -63469.50561715 entropy T*S EENTRO = -0.02191955 eigenvalues EBANDS = -2383.62247889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.89514995 eV energy without entropy = -388.87323040 energy(sigma->0) = -388.88784343 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11323 total energy-change (2. order) :-0.2551080E+01 (-0.8065349E-01) number of electron 674.0000009 magnetization 36.9986091 augmentation part 200.6507177 magnetization 25.1034796 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.202785 electrons x Angstroem Tr[quadrupol] -14422.394517 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001203 eV added-field ion interaction 7.153711 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77368E+00 rms(broyden)= 0.77368E+00 rms(prec ) = 0.92277E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7260 2.8479 2.0456 0.8298 0.8298 0.9101 0.9101 0.5921 0.5921 0.3661 0.3661 0.3565 0.1442 0.2458 0.2186 0.1764 0.1844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.80480001 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403241.20263852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.11445165 PAW double counting = 65026.52456110 -63405.29720147 entropy T*S EENTRO = -0.01907275 eigenvalues EBANDS = -2392.18190232 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.44622949 eV energy without entropy = -391.42715674 energy(sigma->0) = -391.43987191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11097 total energy-change (2. order) :-0.1700622E+01 (-0.4798940E-01) number of electron 674.0000009 magnetization 32.7801917 augmentation part 200.5948655 magnetization 21.7135275 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.124296 electrons x Angstroem Tr[quadrupol] -14423.165316 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000452 eV added-field ion interaction 5.868234 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78498E+00 rms(broyden)= 0.78498E+00 rms(prec ) = 0.95611E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7878 3.4262 2.2696 1.2036 1.2036 0.7420 0.7420 0.7254 0.7254 0.3683 0.3683 0.3970 0.2919 0.1442 0.2233 0.1760 0.1850 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.52007454 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403256.45612330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.12379503 PAW double counting = 64965.76543215 -63344.10991275 entropy T*S EENTRO = -0.01848065 eigenvalues EBANDS = -2376.78240975 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.14685192 eV energy without entropy = -393.12837127 energy(sigma->0) = -393.14069170 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12292 total energy-change (2. order) :-0.2936440E+01 (-0.1292542E+00) number of electron 674.0000009 magnetization 29.1791937 augmentation part 200.3538795 magnetization 19.7525455 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.051764 electrons x Angstroem Tr[quadrupol] -14425.247999 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000078 eV added-field ion interaction -2.289432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72870E+00 rms(broyden)= 0.72869E+00 rms(prec ) = 0.89772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8430 4.3590 2.3305 1.3618 1.3618 0.7416 0.7416 0.7479 0.7479 0.4876 0.3683 0.3683 0.3442 0.2914 0.1442 0.2193 0.1763 0.1845 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.36278213 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403306.88620928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.28489732 PAW double counting = 64848.77781062 -63226.06347996 entropy T*S EENTRO = -0.02086791 eigenvalues EBANDS = -2320.34899746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.08329173 eV energy without entropy = -396.06242382 energy(sigma->0) = -396.07633576 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12176 total energy-change (2. order) :-0.2505221E+01 (-0.8185283E-01) number of electron 674.0000009 magnetization 24.1120975 augmentation part 200.1813383 magnetization 16.2406856 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.230638 electrons x Angstroem Tr[quadrupol] -14427.542043 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001556 eV added-field ion interaction -10.200735 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64307E+00 rms(broyden)= 0.64306E+00 rms(prec ) = 0.77189E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8834 5.3115 2.3618 1.4570 1.4570 0.7492 0.7492 0.8047 0.8047 0.5168 0.3680 0.3680 0.3338 0.3338 0.1442 0.2494 0.2211 0.1761 0.1849 0.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.45000169 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403352.26980153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.37186912 PAW double counting = 64762.36464261 -63139.12733749 entropy T*S EENTRO = -0.02038572 eigenvalues EBANDS = -2268.16827466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.58851318 eV energy without entropy = -398.56812745 energy(sigma->0) = -398.58171794 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12827 total energy-change (2. order) :-0.2932650E+01 (-0.1231392E+00) number of electron 674.0000009 magnetization 21.9106527 augmentation part 200.0634148 magnetization 16.1832507 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.499973 electrons x Angstroem Tr[quadrupol] -14431.110978 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007313 eV added-field ion interaction -19.129459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52594E+00 rms(broyden)= 0.52592E+00 rms(prec ) = 0.57420E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8637 5.4902 2.3799 1.4865 1.4865 0.7501 0.7501 0.8198 0.8198 0.4803 0.3680 0.3680 0.3265 0.3265 0.1442 0.2530 0.2530 0.2172 0.1763 0.1842 0.1934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.51551998 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403412.30594764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.02074529 PAW double counting = 64658.59786748 -63035.01854976 entropy T*S EENTRO = -0.02687740 eigenvalues EBANDS = -2200.11469437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.52116362 eV energy without entropy = -401.49428622 energy(sigma->0) = -401.51220449 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11224 total energy-change (2. order) :-0.1442132E+01 (-0.2127445E-01) number of electron 674.0000009 magnetization 19.9865338 augmentation part 200.0351488 magnetization 15.1823206 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.624238 electrons x Angstroem Tr[quadrupol] -14432.619641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011400 eV added-field ion interaction -22.021439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52129E+00 rms(broyden)= 0.52129E+00 rms(prec ) = 0.55798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8562 5.6585 2.3908 1.5160 1.5160 0.7500 0.7500 0.8224 0.8224 0.4800 0.3682 0.3682 0.3784 0.3784 0.3154 0.3154 0.1442 0.2317 0.2220 0.1762 0.1848 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.61945373 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403432.43953272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.81219087 PAW double counting = 64617.03611138 -62993.34820754 entropy T*S EENTRO = -0.02921279 eigenvalues EBANDS = -2177.42487169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.96329594 eV energy without entropy = -402.93408315 energy(sigma->0) = -402.95355834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11076 total energy-change (2. order) :-0.7109157E+00 (-0.1296320E-01) number of electron 674.0000009 magnetization 17.3204663 augmentation part 200.0202297 magnetization 13.4091145 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.717706 electrons x Angstroem Tr[quadrupol] -14433.965443 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015070 eV added-field ion interaction -21.035998 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53364E+00 rms(broyden)= 0.53364E+00 rms(prec ) = 0.56397E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8783 6.0722 2.4109 1.5834 1.5834 0.8094 0.8094 0.7387 0.7387 0.6726 0.6726 0.5066 0.3682 0.3682 0.3554 0.3089 0.1442 0.2448 0.2208 0.1761 0.1848 0.1930 0.1596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.60122457 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403446.67729407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.25471961 PAW double counting = 64585.91611606 -62962.18636222 entropy T*S EENTRO = -0.03026719 eigenvalues EBANDS = -2164.36312117 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.67421160 eV energy without entropy = -403.64394442 energy(sigma->0) = -403.66412254 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11482 total energy-change (2. order) :-0.6423510E+00 (-0.1419291E-01) number of electron 674.0000009 magnetization 14.3138627 augmentation part 200.0060888 magnetization 11.5643281 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.825116 electrons x Angstroem Tr[quadrupol] -14435.357683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.019918 eV added-field ion interaction -21.722346 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53471E+00 rms(broyden)= 0.53470E+00 rms(prec ) = 0.56446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9038 6.5476 2.4078 1.6444 1.6444 0.9257 0.9257 0.7468 0.7468 0.7995 0.7995 0.4983 0.3681 0.3681 0.3719 0.3719 0.2862 0.1442 0.2486 0.2202 0.1762 0.1846 0.1932 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.91002857 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403461.73894269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.73046035 PAW double counting = 64547.49318787 -62923.75447175 entropy T*S EENTRO = -0.02229845 eigenvalues EBANDS = -2148.74529928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.31656258 eV energy without entropy = -404.29426413 energy(sigma->0) = -404.30912976 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11550 total energy-change (2. order) :-0.7949494E+00 (-0.1320931E-01) number of electron 674.0000009 magnetization 7.8778743 augmentation part 199.9960993 magnetization 6.1128473 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.923496 electrons x Angstroem Tr[quadrupol] -14436.720281 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.024950 eV added-field ion interaction -21.556976 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50861E+00 rms(broyden)= 0.50861E+00 rms(prec ) = 0.54130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0732 9.4225 2.2050 2.1497 2.1497 1.2340 1.2340 0.7547 0.7547 0.8046 0.7365 0.6095 0.6095 0.3681 0.3681 0.4047 0.3289 0.2968 0.1442 0.2444 0.2204 0.1762 0.1847 0.1930 0.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.07036562 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403475.58708021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.02283280 PAW double counting = 64517.50616708 -62893.83279308 entropy T*S EENTRO = -0.00145470 eigenvalues EBANDS = -2135.10032229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.11151198 eV energy without entropy = -405.11005728 energy(sigma->0) = -405.11102708 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12700 total energy-change (2. order) :-0.8136512E+00 (-0.2881502E-01) number of electron 674.0000009 magnetization 5.5669806 augmentation part 200.0423083 magnetization 4.5645031 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -1.029078 electrons x Angstroem Tr[quadrupol] -14437.064544 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.030982 eV added-field ion interaction -63.936675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43039E+00 rms(broyden)= 0.43038E+00 rms(prec ) = 0.46370E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1657 12.3582 2.2304 2.2304 2.0746 1.1546 1.1546 0.7555 0.7555 0.8251 0.8251 0.6973 0.5267 0.5267 0.3681 0.3681 0.3803 0.3033 0.1442 0.2831 0.2435 0.2204 0.1762 0.1847 0.1929 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.68463573 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403494.33944635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.24194298 PAW double counting = 64503.54403930 -62880.39776385 entropy T*S EENTRO = 0.00284983 eigenvalues EBANDS = -2073.47219363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.92516317 eV energy without entropy = -405.92801301 energy(sigma->0) = -405.92611312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11333 total energy-change (2. order) :-0.2093099E+00 (-0.8784818E-02) number of electron 674.0000009 magnetization 4.8966296 augmentation part 200.0795187 magnetization 4.3086909 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -1.081434 electrons x Angstroem Tr[quadrupol] -14439.190450 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034214 eV added-field ion interaction -41.376707 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40554E+00 rms(broyden)= 0.40553E+00 rms(prec ) = 0.45209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2255 14.4483 2.2178 2.2178 2.0384 1.2094 1.2094 0.7561 0.7561 0.9495 0.9495 0.5917 0.5917 0.6032 0.3681 0.3681 0.3808 0.3521 0.2954 0.1442 0.2493 0.2203 0.2281 0.1762 0.1847 0.1929 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.24137166 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403496.33604776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.95744246 PAW double counting = 64514.70915965 -62892.02710066 entropy T*S EENTRO = -0.00140421 eigenvalues EBANDS = -2093.48866704 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.13447310 eV energy without entropy = -406.13306888 energy(sigma->0) = -406.13400503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10619 total energy-change (2. order) :-0.1948035E+00 (-0.4934761E-02) number of electron 674.0000009 magnetization 3.7740616 augmentation part 200.0964362 magnetization 3.2420111 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.101085 electrons x Angstroem Tr[quadrupol] -14439.985306 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.035469 eV added-field ion interaction -28.987635 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41750E+00 rms(broyden)= 0.41750E+00 rms(prec ) = 0.48305E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2932 16.6986 2.2199 2.2199 2.0524 1.3365 1.3365 1.0246 1.0246 0.7557 0.7557 0.6255 0.6255 0.5098 0.5098 0.3682 0.3682 0.3937 0.3001 0.2819 0.1442 0.2442 0.2204 0.1762 0.1628 0.1930 0.1846 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.62918890 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403490.79706773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.69549659 PAW double counting = 64516.68163542 -62894.24902433 entropy T*S EENTRO = 0.00201465 eigenvalues EBANDS = -2111.10229293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.32927662 eV energy without entropy = -406.33129127 energy(sigma->0) = -406.32994817 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10636 total energy-change (2. order) :-0.2291195E+00 (-0.4591939E-02) number of electron 674.0000009 magnetization 2.7045856 augmentation part 200.1234975 magnetization 2.3310439 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -1.072504 electrons x Angstroem Tr[quadrupol] -14438.388583 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.033652 eV added-field ion interaction -63.434753 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41164E+00 rms(broyden)= 0.41163E+00 rms(prec ) = 0.50853E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3688 18.9633 2.3200 2.3200 2.1027 1.4245 1.4245 1.0786 1.0786 0.7552 0.7552 0.7117 0.7117 0.5811 0.5811 0.3681 0.3681 0.3962 0.3385 0.2970 0.1442 0.2586 0.2419 0.2204 0.1929 0.1847 0.1762 0.1627 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1290.18388746 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403478.83828063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.32949325 PAW double counting = 64513.50071261 -62891.35153552 entropy T*S EENTRO = -0.00114358 eigenvalues EBANDS = -2088.19230250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.55839612 eV energy without entropy = -406.55725253 energy(sigma->0) = -406.55801492 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10597 total energy-change (2. order) :-0.2777624E+00 (-0.3897107E-02) number of electron 674.0000009 magnetization 1.9893579 augmentation part 200.1437530 magnetization 1.7985370 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.084844 electrons x Angstroem Tr[quadrupol] -14439.078673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.034431 eV added-field ion interaction -38.270417 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31398E+00 rms(broyden)= 0.31398E+00 rms(prec ) = 0.37194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4127 20.9232 2.2679 2.2679 2.0831 1.4175 1.4175 1.2611 1.2611 0.7557 0.7557 0.7633 0.7633 0.5620 0.5620 0.3681 0.3681 0.4536 0.3714 0.3159 0.2938 0.1442 0.2504 0.2374 0.2204 0.1762 0.1847 0.1928 0.1628 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.34744505 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403452.71043400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.78883841 PAW double counting = 64525.13238774 -62903.32250176 entropy T*S EENTRO = -0.00024124 eigenvalues EBANDS = -2138.88242557 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.83615856 eV energy without entropy = -406.83591732 energy(sigma->0) = -406.83607815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10481 total energy-change (2. order) :-0.5485546E+00 (-0.2612042E-02) number of electron 674.0000009 magnetization 1.8249263 augmentation part 200.1785319 magnetization 1.7767611 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -1.010148 electrons x Angstroem Tr[quadrupol] -14437.202555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.029852 eV added-field ion interaction -56.732738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26649E+00 rms(broyden)= 0.26649E+00 rms(prec ) = 0.32337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4179 21.9783 2.0815 2.0815 1.8123 1.8123 1.7466 1.2485 1.2485 0.7564 0.7564 0.7978 0.7978 0.5740 0.5474 0.5474 0.3681 0.3681 0.3653 0.3653 0.2965 0.1442 0.2679 0.2444 0.2205 0.2259 0.1928 0.1847 0.1762 0.1630 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.88970210 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403425.10650631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.02767370 PAW double counting = 64538.81536845 -62917.31209460 entropy T*S EENTRO = -0.00081193 eigenvalues EBANDS = -2147.50881738 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.38471318 eV energy without entropy = -407.38390124 energy(sigma->0) = -407.38444253 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10313 total energy-change (2. order) :-0.2836290E+00 (-0.1141407E-02) number of electron 674.0000009 magnetization 1.9151617 augmentation part 200.2039011 magnetization 1.8787924 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.983710 electrons x Angstroem Tr[quadrupol] -14437.584510 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.028310 eV added-field ion interaction -34.702657 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22308E+00 rms(broyden)= 0.22308E+00 rms(prec ) = 0.26783E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 22.2227 2.2581 2.2581 1.8771 1.8771 1.5240 1.2298 1.2298 0.7567 0.7567 0.8104 0.8104 0.5665 0.5665 0.5764 0.3681 0.3681 0.3854 0.3854 0.2961 0.2961 0.1442 0.2464 0.2409 0.2203 0.1762 0.1929 0.1847 0.1865 0.1630 0.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.92132491 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403405.67311361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.61984251 PAW double counting = 64549.56287643 -62928.22549342 entropy T*S EENTRO = -0.00147114 eigenvalues EBANDS = -2188.68308071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.66834222 eV energy without entropy = -407.66687109 energy(sigma->0) = -407.66785184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10484 total energy-change (2. order) :-0.2215822E+00 (-0.6226629E-03) number of electron 674.0000009 magnetization 2.1636292 augmentation part 200.2205937 magnetization 2.0893894 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.936549 electrons x Angstroem Tr[quadrupol] -14437.378526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.025661 eV added-field ion interaction -21.861675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19695E+00 rms(broyden)= 0.19695E+00 rms(prec ) = 0.23895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3801 22.2036 2.3246 2.3246 1.9228 1.9228 1.5002 1.2027 1.2027 0.7565 0.7565 0.8423 0.8423 0.6740 0.6740 0.5285 0.5285 0.3681 0.3681 0.4007 0.3403 0.3020 0.2801 0.1442 0.2445 0.2204 0.2364 0.1928 0.1847 0.1762 0.1716 0.1633 0.1645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.76495640 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403388.82477997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.31508300 PAW double counting = 64559.41477655 -62938.17757742 entropy T*S EENTRO = -0.00151761 eigenvalues EBANDS = -2218.19163821 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.88992445 eV energy without entropy = -407.88840684 energy(sigma->0) = -407.88941858 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10831 total energy-change (2. order) :-0.1276377E+00 (-0.6157533E-03) number of electron 674.0000009 magnetization 2.3873876 augmentation part 200.2335520 magnetization 2.2361425 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.866797 electrons x Angstroem Tr[quadrupol] -14436.717738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.021981 eV added-field ion interaction -15.061044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18271E+00 rms(broyden)= 0.18271E+00 rms(prec ) = 0.22536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3696 22.2502 2.4250 2.4250 1.8244 1.8244 1.6147 1.2255 1.2255 1.0147 1.0147 0.7555 0.7555 0.7301 0.7301 0.5429 0.5429 0.3681 0.3681 0.4123 0.3603 0.3243 0.2905 0.2766 0.1442 0.2435 0.2204 0.2350 0.1928 0.1847 0.1762 0.1703 0.1634 0.1634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.56926732 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403368.38200846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11136829 PAW double counting = 64569.77051185 -62948.59614143 entropy T*S EENTRO = -0.00183115 eigenvalues EBANDS = -2245.29950141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.01756220 eV energy without entropy = -408.01573104 energy(sigma->0) = -408.01695181 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11775 total energy-change (2. order) :-0.8358915E-01 (-0.1040464E-02) number of electron 674.0000009 magnetization 2.2154142 augmentation part 200.2532381 magnetization 1.9802365 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.749746 electrons x Angstroem Tr[quadrupol] -14434.341619 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016445 eV added-field ion interaction -30.922999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16020E+00 rms(broyden)= 0.16020E+00 rms(prec ) = 0.20024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3645 22.4708 2.5581 2.5581 1.8626 1.6385 1.6385 1.2966 1.2966 1.0913 1.0913 0.7555 0.7555 0.7798 0.7798 0.5439 0.5439 0.5242 0.3681 0.3681 0.3700 0.3700 0.2962 0.2962 0.1442 0.2503 0.2458 0.2204 0.2297 0.1928 0.1847 0.1762 0.1692 0.1633 0.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.71284827 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403334.20184622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.90706810 PAW double counting = 64581.24662402 -62960.12964908 entropy T*S EENTRO = -0.00148229 eigenvalues EBANDS = -2263.44548696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.10115134 eV energy without entropy = -408.09966906 energy(sigma->0) = -408.10065725 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10869 total energy-change (2. order) :-0.2155130E-01 (-0.4339629E-03) number of electron 674.0000009 magnetization 1.4867170 augmentation part 200.2684775 magnetization 1.2621890 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.704593 electrons x Angstroem Tr[quadrupol] -14433.912842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014524 eV added-field ion interaction -18.549414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12439E+00 rms(broyden)= 0.12439E+00 rms(prec ) = 0.14762E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3768 22.8214 2.6837 2.6837 2.2094 1.8369 1.8369 1.2945 1.2945 1.0544 1.0544 0.7559 0.7559 0.8532 0.8532 0.5892 0.5892 0.5645 0.3681 0.3681 0.3796 0.3796 0.3152 0.2992 0.2728 0.1442 0.2436 0.2350 0.2203 0.1929 0.1847 0.1762 0.1825 0.1689 0.1631 0.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.08835492 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403311.66446775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.79731862 PAW double counting = 64583.07288112 -62961.97667617 entropy T*S EENTRO = -0.00138098 eigenvalues EBANDS = -2298.24950519 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.12270264 eV energy without entropy = -408.12132166 energy(sigma->0) = -408.12224232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12251 total energy-change (2. order) :-0.1400629E+00 (-0.1028110E-02) number of electron 674.0000009 magnetization 1.2531190 augmentation part 200.3014765 magnetization 1.1417589 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.611369 electrons x Angstroem Tr[quadrupol] -14431.921912 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010935 eV added-field ion interaction -25.215695 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84010E-01 rms(broyden)= 0.84007E-01 rms(prec ) = 0.93430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3640 22.7569 2.8254 2.8254 2.2986 1.8851 1.8851 1.3352 1.3352 1.0542 1.0542 0.7559 0.7559 0.8525 0.8525 0.5903 0.5903 0.5047 0.5047 0.3681 0.3681 0.3950 0.3694 0.3088 0.2941 0.2703 0.1442 0.2434 0.2358 0.2203 0.1928 0.1847 0.1762 0.1751 0.1679 0.1632 0.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.42566296 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403272.47046914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50913721 PAW double counting = 64578.64728917 -62957.56098690 entropy T*S EENTRO = -0.00179336 eigenvalues EBANDS = -2330.62237832 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.26276557 eV energy without entropy = -408.26097221 energy(sigma->0) = -408.26216778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11363 total energy-change (2. order) :-0.1297011E+00 (-0.5530358E-03) number of electron 674.0000009 magnetization 1.4381634 augmentation part 200.3186044 magnetization 1.3430285 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.526342 electrons x Angstroem Tr[quadrupol] -14430.449225 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008105 eV added-field ion interaction -24.849608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66660E-01 rms(broyden)= 0.66658E-01 rms(prec ) = 0.73272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3610 22.4915 3.2141 3.2141 2.1592 1.8228 1.8228 1.3908 1.3908 1.1257 1.1257 0.7559 0.7559 0.8633 0.8633 0.7069 0.7069 0.5827 0.5827 0.3681 0.3681 0.4018 0.3927 0.3374 0.3031 0.2876 0.2618 0.2435 0.2344 0.2203 0.1442 0.1928 0.1847 0.1762 0.1734 0.1667 0.1630 0.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.79458007 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403241.65090300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29021414 PAW double counting = 64582.59871727 -62961.52475756 entropy T*S EENTRO = -0.00155292 eigenvalues EBANDS = -2361.70953750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.39246671 eV energy without entropy = -408.39091379 energy(sigma->0) = -408.39194907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12130 total energy-change (2. order) :-0.1122983E+00 (-0.8867603E-03) number of electron 674.0000009 magnetization 1.0534944 augmentation part 200.3285627 magnetization 0.8799614 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.410152 electrons x Angstroem Tr[quadrupol] -14428.698085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004922 eV added-field ion interaction -20.587793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56564E-01 rms(broyden)= 0.56560E-01 rms(prec ) = 0.64489E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3771 22.6757 3.6629 3.6629 1.9211 1.9211 1.7627 1.7627 1.3100 1.3100 1.0218 1.0218 0.7559 0.7559 0.7782 0.7782 0.7047 0.6113 0.6113 0.6021 0.3681 0.3681 0.3858 0.3734 0.3160 0.2986 0.2788 0.1442 0.2466 0.2456 0.2203 0.2340 0.1928 0.1847 0.1762 0.1732 0.1668 0.1631 0.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.05957820 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403204.41035947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.10721282 PAW double counting = 64599.72309595 -62978.69596025 entropy T*S EENTRO = -0.00148900 eigenvalues EBANDS = -2403.09761603 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.50476498 eV energy without entropy = -408.50327598 energy(sigma->0) = -408.50426865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12887 total energy-change (2. order) :-0.1120131E+00 (-0.1407453E-02) number of electron 674.0000009 magnetization 0.3201317 augmentation part 200.3500070 magnetization 0.1874775 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.292542 electrons x Angstroem Tr[quadrupol] -14426.697108 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002504 eV added-field ion interaction -13.811458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40702E-01 rms(broyden)= 0.40695E-01 rms(prec ) = 0.42910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4123 23.1312 5.5028 2.9183 2.0536 2.0536 1.9256 1.9256 1.3001 1.3001 1.0584 1.0584 0.7559 0.7559 0.7883 0.7883 0.7269 0.6647 0.6355 0.6355 0.3681 0.3681 0.4064 0.4015 0.3649 0.3113 0.2979 0.2754 0.1442 0.2446 0.2446 0.2203 0.2342 0.1928 0.1847 0.1762 0.1732 0.1667 0.1631 0.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.83833073 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403157.07116593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.88958884 PAW double counting = 64614.11868759 -62993.18663711 entropy T*S EENTRO = -0.00163647 eigenvalues EBANDS = -2457.01471849 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.61677803 eV energy without entropy = -408.61514157 energy(sigma->0) = -408.61623255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12542 total energy-change (2. order) :-0.5149700E-01 (-0.1240550E-02) number of electron 674.0000009 magnetization -0.0580995 augmentation part 200.3725218 magnetization -0.0644641 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.216353 electrons x Angstroem Tr[quadrupol] -14425.214840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001369 eV added-field ion interaction -8.923386 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55624E-01 rms(broyden)= 0.55621E-01 rms(prec ) = 0.68968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4575 23.5931 7.2017 2.6966 2.3783 2.3783 1.9013 1.9013 1.3090 1.3090 0.7559 0.7559 1.0048 1.0048 0.8318 0.8318 0.8273 0.8273 0.6070 0.6070 0.5594 0.3681 0.3681 0.3902 0.3738 0.3377 0.3070 0.2954 0.2740 0.1442 0.2437 0.2437 0.2203 0.2342 0.1928 0.1847 0.1762 0.1732 0.1667 0.1631 0.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.72753709 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403120.37449865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.74897993 PAW double counting = 64618.61603678 -62997.78329583 entropy T*S EENTRO = -0.00189947 eigenvalues EBANDS = -2498.41190768 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.66827503 eV energy without entropy = -408.66637556 energy(sigma->0) = -408.66764188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11715 total energy-change (2. order) :-0.5478181E-01 (-0.8440715E-03) number of electron 674.0000009 magnetization -0.0860276 augmentation part 200.3748061 magnetization -0.0297232 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.180942 electrons x Angstroem Tr[quadrupol] -14424.432528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000958 eV added-field ion interaction -6.923012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47515E-01 rms(broyden)= 0.47514E-01 rms(prec ) = 0.54760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 23.6708 7.8573 2.9241 2.3965 2.3965 1.9368 1.9368 1.3186 1.3186 1.0889 1.0889 0.9557 0.9557 0.7559 0.7559 0.7272 0.7272 0.6121 0.6121 0.5730 0.3681 0.3681 0.4336 0.3925 0.3605 0.3270 0.2957 0.2957 0.1442 0.2729 0.2203 0.2435 0.2435 0.2342 0.1928 0.1847 0.1762 0.1732 0.1667 0.1631 0.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.72832309 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403103.96027085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.67140517 PAW double counting = 64623.87657618 -63003.11420997 entropy T*S EENTRO = -0.00183709 eigenvalues EBANDS = -2516.73381618 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.72305684 eV energy without entropy = -408.72121975 energy(sigma->0) = -408.72244448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11351 total energy-change (2. order) :-0.8153495E-01 (-0.4214882E-03) number of electron 674.0000009 magnetization -0.1444362 augmentation part 200.3680775 magnetization -0.0882823 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.179299 electrons x Angstroem Tr[quadrupol] -14424.239466 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000941 eV added-field ion interaction -6.860158 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36166E-01 rms(broyden)= 0.36165E-01 rms(prec ) = 0.39146E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4631 23.7320 8.0747 3.2550 2.3496 2.3496 1.9355 1.9355 1.3268 1.3268 1.2305 1.2305 1.0137 1.0137 0.7559 0.7559 0.7365 0.7365 0.6284 0.6284 0.5556 0.5556 0.3681 0.3681 0.3919 0.3755 0.3632 0.3081 0.2975 0.1442 0.2806 0.2652 0.2203 0.2434 0.2434 0.2343 0.1928 0.1847 0.1762 0.1732 0.1667 0.1631 0.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.79119383 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403102.36226232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.60530571 PAW double counting = 64628.74878427 -63008.01532711 entropy T*S EENTRO = -0.00204615 eigenvalues EBANDS = -2518.38101282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.80459180 eV energy without entropy = -408.80254564 energy(sigma->0) = -408.80390974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11469 total energy-change (2. order) :-0.6634811E-01 (-0.3337112E-03) number of electron 674.0000009 magnetization -0.2215146 augmentation part 200.3601636 magnetization -0.1529684 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.201844 electrons x Angstroem Tr[quadrupol] -14424.352777 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001192 eV added-field ion interaction -7.722758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30180E-01 rms(broyden)= 0.30179E-01 rms(prec ) = 0.32627E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 23.8105 8.3467 3.4930 2.3339 2.3339 1.8686 1.8686 1.4927 1.4927 1.3042 1.3042 1.0231 1.0231 0.7559 0.7559 0.7730 0.7730 0.6424 0.6424 0.5718 0.5718 0.4899 0.3681 0.3681 0.3913 0.3667 0.3407 0.3051 0.2975 0.1442 0.2758 0.2544 0.2203 0.2443 0.2417 0.2343 0.1928 0.1847 0.1762 0.1732 0.1667 0.1631 0.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.92834226 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403107.03384905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56303612 PAW double counting = 64628.75707653 -63008.01717342 entropy T*S EENTRO = -0.00211737 eigenvalues EBANDS = -2512.87702778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.87093991 eV energy without entropy = -408.86882253 energy(sigma->0) = -408.87023411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11505 total energy-change (2. order) :-0.4724007E-01 (-0.2468395E-03) number of electron 674.0000009 magnetization -0.2211556 augmentation part 200.3526942 magnetization -0.1372054 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.232674 electrons x Angstroem Tr[quadrupol] -14424.546613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001584 eV added-field ion interaction -9.596533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23346E-01 rms(broyden)= 0.23344E-01 rms(prec ) = 0.25011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4800 23.8501 9.0910 3.5106 2.4238 2.4238 2.1928 1.8755 1.8755 1.2900 1.2900 1.3923 1.0009 1.0009 0.7559 0.7559 0.7936 0.7936 0.6794 0.6794 0.6194 0.6194 0.5834 0.3681 0.3681 0.3958 0.3822 0.3687 0.3192 0.2974 0.2974 0.1442 0.2741 0.2203 0.2479 0.2447 0.2343 0.2402 0.1928 0.1847 0.1762 0.1732 0.1667 0.1631 0.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.05417533 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403113.80117658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.54022090 PAW double counting = 64624.91242553 -63004.13566087 entropy T*S EENTRO = -0.00213392 eigenvalues EBANDS = -2504.29680317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.91817998 eV energy without entropy = -408.91604605 energy(sigma->0) = -408.91746867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11579 total energy-change (2. order) :-0.4954498E-01 (-0.1973354E-03) number of electron 674.0000009 magnetization -0.1090647 augmentation part 200.3470251 magnetization -0.0319177 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.256344 electrons x Angstroem Tr[quadrupol] -14424.663596 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001922 eV added-field ion interaction -10.572803 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17452E-01 rms(broyden)= 0.17451E-01 rms(prec ) = 0.18429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4880 23.7080 9.1376 2.9548 2.2513 2.2513 1.6074 1.6074 1.4811 1.4811 0.9698 0.9698 0.9699 0.8308 0.8308 0.6406 0.6406 0.6680 0.5043 0.5043 0.5265 0.3797 0.3797 0.3536 0.1432 0.3285 0.1626 0.1626 0.1668 0.1736 0.1796 0.1931 0.3082 0.3017 0.2951 0.2719 0.2192 0.2345 0.2400 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.07756692 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403117.98882334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.50888697 PAW double counting = 64620.25906327 -62999.42589011 entropy T*S EENTRO = -0.00208766 eigenvalues EBANDS = -2499.20721382 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.96772496 eV energy without entropy = -408.96563730 energy(sigma->0) = -408.96702907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10488 total energy-change (2. order) :-0.6393738E-02 (-0.5277033E-04) number of electron 674.0000009 magnetization 0.0888631 augmentation part 200.3449616 magnetization 0.1343312 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.266765 electrons x Angstroem Tr[quadrupol] -14424.684279 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002082 eV added-field ion interaction -12.594488 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11939E-01 rms(broyden)= 0.11937E-01 rms(prec ) = 0.12955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4948 23.2363 10.1724 2.9765 2.4899 2.4899 1.6717 1.6717 1.4434 1.4434 1.0342 0.9631 0.9631 0.9603 0.9603 0.6406 0.6406 0.6516 0.5065 0.5065 0.5276 0.4016 0.3795 0.3629 0.3251 0.3251 0.1435 0.1625 0.1625 0.1669 0.1736 0.1795 0.1931 0.3103 0.3026 0.2916 0.2721 0.2192 0.2345 0.2399 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.05572283 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403121.20158953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.51532438 PAW double counting = 64614.53431173 -62993.62053278 entropy T*S EENTRO = -0.00202983 eigenvalues EBANDS = -2494.06609829 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.97411869 eV energy without entropy = -408.97208886 energy(sigma->0) = -408.97344208 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11364 total energy-change (2. order) :-0.3447363E-01 (-0.8128897E-04) number of electron 674.0000009 magnetization 0.1204923 augmentation part 200.3400766 magnetization 0.1164333 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.274896 electrons x Angstroem Tr[quadrupol] -14424.459995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002211 eV added-field ion interaction -17.079300 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95144E-02 rms(broyden)= 0.95135E-02 rms(prec ) = 0.13226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4989 23.0513 10.9594 2.9800 2.5737 2.5737 1.7033 1.7033 1.5332 1.3803 1.3803 0.9605 0.9605 0.9808 0.9808 0.6176 0.6176 0.6270 0.6270 0.5187 0.4757 0.4757 0.1448 0.3723 0.3723 0.3666 0.1625 0.1625 0.1669 0.1737 0.1798 0.1931 0.3183 0.3183 0.3061 0.2932 0.2845 0.2192 0.2723 0.2345 0.2400 0.2456 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.57078139 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403122.72080614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.49499746 PAW double counting = 64613.71943320 -62992.77333466 entropy T*S EENTRO = -0.00207335 eigenvalues EBANDS = -2488.10836302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.00859232 eV energy without entropy = -409.00651898 energy(sigma->0) = -409.00790121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10430 total energy-change (2. order) :-0.2241444E-01 (-0.2538821E-04) number of electron 674.0000009 magnetization 0.0790891 augmentation part 200.3391542 magnetization 0.0643988 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.283666 electrons x Angstroem Tr[quadrupol] -14424.860420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002354 eV added-field ion interaction -10.006966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11535E-01 rms(broyden)= 0.11535E-01 rms(prec ) = 0.16789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4956 23.1238 11.3402 3.0024 2.5962 2.5962 1.6762 1.6762 1.7822 1.4213 1.4213 1.0137 1.0137 0.9566 0.9566 0.6234 0.6234 0.6584 0.6584 0.4939 0.4939 0.5347 0.4192 0.3774 0.3639 0.3462 0.1454 0.3159 0.3159 0.1624 0.1624 0.1669 0.1737 0.1798 0.1931 0.3011 0.2927 0.2753 0.2728 0.2192 0.2345 0.2455 0.2455 0.2398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.64297244 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403123.81529379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.47630643 PAW double counting = 64613.23614249 -62992.28948234 entropy T*S EENTRO = -0.00206170 eigenvalues EBANDS = -2494.09036309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.03100677 eV energy without entropy = -409.02894506 energy(sigma->0) = -409.03031953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10088 total energy-change (2. order) :-0.2108082E-01 (-0.1970756E-04) number of electron 674.0000009 magnetization 0.0154051 augmentation part 200.3403607 magnetization 0.0057117 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.289000 electrons x Angstroem Tr[quadrupol] -14425.030779 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002443 eV added-field ion interaction -7.608342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78803E-02 rms(broyden)= 0.78801E-02 rms(prec ) = 0.11320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5039 23.2616 11.7758 3.2999 2.5059 2.5059 2.0252 1.6658 1.6658 1.5215 1.5215 0.9706 0.9706 0.9957 0.9957 0.8314 0.6633 0.6633 0.6548 0.5576 0.5576 0.5406 0.4541 0.1438 0.3829 0.3766 0.3626 0.3290 0.3290 0.1626 0.1626 0.1669 0.1738 0.1797 0.1930 0.2951 0.2982 0.3008 0.2717 0.2192 0.2543 0.2345 0.2397 0.2454 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.04150672 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403124.73795467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.45415374 PAW double counting = 64612.50940082 -62991.57173476 entropy T*S EENTRO = -0.00200869 eigenvalues EBANDS = -2495.55622355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.05208759 eV energy without entropy = -409.05007889 energy(sigma->0) = -409.05141802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9869 total energy-change (2. order) :-0.9823309E-02 (-0.1371023E-04) number of electron 674.0000009 magnetization -0.0781816 augmentation part 200.3419172 magnetization -0.0764386 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.294121 electrons x Angstroem Tr[quadrupol] -14425.040635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002531 eV added-field ion interaction -8.620692 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47831E-02 rms(broyden)= 0.47828E-02 rms(prec ) = 0.61285E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 20.7271 8.7191 2.9815 2.3341 2.0587 1.5219 1.5219 1.6654 1.2584 1.0905 1.0905 1.1234 0.7300 0.6845 0.6845 0.6147 0.5350 0.4976 0.4976 0.4406 0.3773 0.3773 0.3583 0.1469 0.3316 0.1626 0.1659 0.1696 0.1746 0.1915 0.1959 0.3105 0.2971 0.2852 0.2765 0.2514 0.2459 0.2459 0.2380 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.02906925 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403125.71715509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44239882 PAW double counting = 64611.78511372 -62990.85401469 entropy T*S EENTRO = -0.00201773 eigenvalues EBANDS = -2493.55607799 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06191089 eV energy without entropy = -409.05989316 energy(sigma->0) = -409.06123832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9742 total energy-change (2. order) : 0.5275028E-03 (-0.6962593E-05) number of electron 674.0000009 magnetization -0.0402423 augmentation part 200.3437332 magnetization -0.0170708 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.298725 electrons x Angstroem Tr[quadrupol] -14424.690255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002611 eV added-field ion interaction -17.668531 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51752E-02 rms(broyden)= 0.51748E-02 rms(prec ) = 0.54393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4253 21.2094 9.5147 3.2625 2.3430 2.0784 1.5783 1.5783 1.7403 1.2617 1.1688 1.1688 1.0361 1.0361 0.7045 0.6330 0.6330 0.5866 0.5866 0.5088 0.1110 0.4281 0.4090 0.3757 0.3695 0.3695 0.1628 0.1648 0.1676 0.1729 0.1915 0.1959 0.3164 0.3005 0.2889 0.2889 0.2757 0.2519 0.2449 0.2449 0.2362 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.98115114 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403127.08940693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44076492 PAW double counting = 64612.03242233 -62991.11823968 entropy T*S EENTRO = -0.00200265 eigenvalues EBANDS = -2483.11684532 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06138339 eV energy without entropy = -409.05938074 energy(sigma->0) = -409.06071584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8310 total energy-change (2. order) :-0.2610563E-02 (-0.5217499E-05) number of electron 674.0000009 magnetization -0.0199886 augmentation part 200.3427442 magnetization -0.0061642 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.303039 electrons x Angstroem Tr[quadrupol] -14424.902513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002687 eV added-field ion interaction -14.307039 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27988E-02 rms(broyden)= 0.27985E-02 rms(prec ) = 0.29533E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4476 21.2864 10.5475 3.5392 2.3786 2.2297 1.6107 1.6107 1.7580 1.2219 1.2219 1.2644 1.0557 1.0557 0.7443 0.6250 0.6250 0.6052 0.6052 0.5695 0.4958 0.1095 0.4290 0.3821 0.3721 0.3721 0.3478 0.1628 0.1648 0.1676 0.1728 0.1922 0.1957 0.3161 0.2988 0.2865 0.2865 0.2765 0.2508 0.2446 0.2446 0.2362 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.34256648 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403128.26532176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44252444 PAW double counting = 64612.67712153 -62991.75928402 entropy T*S EENTRO = -0.00202894 eigenvalues EBANDS = -2485.31034449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06399395 eV energy without entropy = -409.06196501 energy(sigma->0) = -409.06331764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7684 total energy-change (2. order) :-0.1293474E-02 (-0.3089448E-05) number of electron 674.0000009 magnetization -0.0134509 augmentation part 200.3423807 magnetization -0.0050569 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.305080 electrons x Angstroem Tr[quadrupol] -14424.960342 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002723 eV added-field ion interaction -13.493142 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18530E-02 rms(broyden)= 0.18526E-02 rms(prec ) = 0.19692E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4385 21.2511 10.8974 3.6436 2.4008 2.2520 1.5586 1.5586 1.7465 1.1880 1.1880 1.2002 1.2002 1.2171 0.6437 0.6437 0.6998 0.6571 0.6571 0.6344 0.4964 0.1086 0.4132 0.4132 0.3809 0.3727 0.3727 0.1628 0.1648 0.1676 0.1728 0.1921 0.1954 0.3342 0.3154 0.2972 0.2862 0.2811 0.2762 0.2508 0.2360 0.2445 0.2445 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.15642738 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403128.72335516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44282807 PAW double counting = 64612.78296888 -62991.86226823 entropy T*S EENTRO = -0.00202763 eigenvalues EBANDS = -2485.67063355 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06528743 eV energy without entropy = -409.06325980 energy(sigma->0) = -409.06461155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6788 total energy-change (2. order) :-0.6585461E-03 (-0.1188814E-05) number of electron 674.0000009 magnetization -0.0020591 augmentation part 200.3423235 magnetization 0.0042532 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.306693 electrons x Angstroem Tr[quadrupol] -14424.975867 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002752 eV added-field ion interaction -13.564513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13100E-02 rms(broyden)= 0.13095E-02 rms(prec ) = 0.14418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4439 21.2503 11.1407 3.7240 2.4464 2.2517 1.7590 1.7590 1.7615 1.3986 1.3986 1.2062 1.2062 0.8514 0.8514 0.8743 0.6727 0.6727 0.6436 0.5642 0.5642 0.4638 0.1097 0.4281 0.3857 0.3737 0.3737 0.3616 0.1628 0.1648 0.1676 0.1729 0.1951 0.1928 0.3197 0.3098 0.2969 0.2877 0.2761 0.2761 0.2508 0.2360 0.2446 0.2446 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.08502743 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403129.12162231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44293988 PAW double counting = 64612.70421953 -62991.78200981 entropy T*S EENTRO = -0.00203159 eigenvalues EBANDS = -2485.20324190 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06594597 eV energy without entropy = -409.06391439 energy(sigma->0) = -409.06526878 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6719 total energy-change (2. order) :-0.5225700E-03 (-0.1032993E-05) number of electron 674.0000009 magnetization 0.0075260 augmentation part 200.3420758 magnetization 0.0107681 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.308924 electrons x Angstroem Tr[quadrupol] -14424.957380 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002792 eV added-field ion interaction -14.584902 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97109E-03 rms(broyden)= 0.97045E-03 rms(prec ) = 0.11278E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2638 11.4387 11.4387 3.3328 2.3140 2.1798 1.9959 1.9959 1.2086 1.2086 1.1741 1.1741 0.9022 0.7401 0.7401 0.7005 0.7005 0.6550 0.5907 0.1149 0.4239 0.4239 0.4253 0.3943 0.3661 0.3565 0.1626 0.1651 0.1680 0.1716 0.1953 0.3199 0.3048 0.2975 0.2787 0.2747 0.2489 0.2489 0.2373 0.2401 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.06459886 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403129.80900230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44405830 PAW double counting = 64612.73631292 -62991.81270888 entropy T*S EENTRO = -0.00203485 eigenvalues EBANDS = -2483.49846541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06646854 eV energy without entropy = -409.06443370 energy(sigma->0) = -409.06579026 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6594 total energy-change (2. order) :-0.4426063E-03 (-0.7898261E-06) number of electron 674.0000009 magnetization 0.0064223 augmentation part 200.3419282 magnetization 0.0068997 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.310000 electrons x Angstroem Tr[quadrupol] -14424.919602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002811 eV added-field ion interaction -15.560634 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11317E-02 rms(broyden)= 0.11311E-02 rms(prec ) = 0.15288E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2717 11.5066 11.5066 3.4082 2.5382 2.5382 2.0901 1.9477 1.5016 1.2067 1.2067 0.9499 0.9499 0.8610 0.7794 0.6892 0.6892 0.6448 0.5791 0.5791 0.4340 0.4340 0.1170 0.3941 0.3716 0.3585 0.1626 0.1653 0.1679 0.1713 0.1953 0.3214 0.2937 0.3058 0.3044 0.2783 0.2738 0.2491 0.2491 0.2373 0.2402 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.08884704 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403130.09988570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44459506 PAW double counting = 64612.82698643 -62991.90276711 entropy T*S EENTRO = -0.00204109 eigenvalues EBANDS = -2482.23341859 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06691115 eV energy without entropy = -409.06487006 energy(sigma->0) = -409.06623079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.4647061E-03 (-0.4938704E-06) number of electron 674.0000009 magnetization 0.0025089 augmentation part 200.3419858 magnetization 0.0026447 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.311153 electrons x Angstroem Tr[quadrupol] -14424.834568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002832 eV added-field ion interaction -17.475227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11598E-02 rms(broyden)= 0.11593E-02 rms(prec ) = 0.16439E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 11.4768 11.4768 4.2003 2.8397 2.3730 1.9607 1.9607 1.6024 1.2177 1.2177 1.0801 1.0801 0.8535 0.7986 0.6868 0.6868 0.6611 0.6611 0.5887 0.4590 0.1089 0.4238 0.3939 0.3720 0.3645 0.1627 0.1645 0.1673 0.1716 0.1947 0.3463 0.3209 0.3049 0.3004 0.2862 0.2745 0.2745 0.2487 0.2487 0.2370 0.2402 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.17423359 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403130.30678696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44424807 PAW double counting = 64612.84698211 -62991.92327556 entropy T*S EENTRO = -0.00203678 eigenvalues EBANDS = -2480.11151313 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06737586 eV energy without entropy = -409.06533908 energy(sigma->0) = -409.06669693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4424 total energy-change (2. order) :-0.2504290E-03 (-0.2608839E-06) number of electron 674.0000009 magnetization -0.0005023 augmentation part 200.3419987 magnetization 0.0002761 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.312497 electrons x Angstroem Tr[quadrupol] -14424.755085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002857 eV added-field ion interaction -19.415454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.87340E-03 rms(broyden)= 0.87272E-03 rms(prec ) = 0.12210E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2832 11.5347 11.5347 4.4754 2.8981 2.3363 1.8941 1.8941 1.8731 1.2085 1.2085 1.3425 1.0036 0.8735 0.8735 0.7559 0.6834 0.6834 0.6425 0.6425 0.5356 0.4526 0.4441 0.1089 0.3928 0.3715 0.3610 0.1627 0.1645 0.1674 0.1714 0.1947 0.3201 0.3116 0.3016 0.3016 0.2895 0.2770 0.2734 0.2486 0.2486 0.2371 0.2402 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.23398160 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403130.64217663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44428012 PAW double counting = 64612.89351558 -62991.97109715 entropy T*S EENTRO = -0.00203654 eigenvalues EBANDS = -2477.83486607 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06762629 eV energy without entropy = -409.06558974 energy(sigma->0) = -409.06694744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5943 total energy-change (2. order) :-0.2195817E-03 (-0.3171383E-06) number of electron 674.0000009 magnetization -0.0024868 augmentation part 200.3420477 magnetization -0.0013632 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.311133 electrons x Angstroem Tr[quadrupol] -14425.377170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002832 eV added-field ion interaction -7.262705 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15702E-02 rms(broyden)= 0.15697E-02 rms(prec ) = 0.22953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 11.4767 11.4767 4.5330 2.9647 2.3363 2.1585 1.8188 1.8188 1.2100 1.2100 1.4306 1.0010 1.0010 0.9388 0.7643 0.6977 0.6977 0.6821 0.6821 0.5826 0.0462 0.4954 0.4954 0.4600 0.3881 0.3720 0.3576 0.1712 0.1630 0.1630 0.1667 0.1948 0.3224 0.3121 0.3070 0.2944 0.2830 0.2770 0.2695 0.2351 0.2488 0.2476 0.2401 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.38675515 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403130.84565010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44421988 PAW double counting = 64612.90985837 -62991.98820557 entropy T*S EENTRO = -0.00203252 eigenvalues EBANDS = -2489.78356388 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06784587 eV energy without entropy = -409.06581334 energy(sigma->0) = -409.06716836 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3209 total energy-change (2. order) :-0.1564779E-03 (-0.5451737E-07) number of electron 674.0000009 magnetization -0.0002977 augmentation part 200.3420495 magnetization 0.0010774 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.311552 electrons x Angstroem Tr[quadrupol] -14425.616768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002840 eV added-field ion interaction -2.624703 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81880E-03 rms(broyden)= 0.81808E-03 rms(prec ) = 0.11899E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2029 11.5087 5.3625 4.6605 3.0666 2.3544 2.0359 1.6482 1.4728 1.4728 1.1277 1.1277 1.2973 1.0612 0.8009 0.6850 0.6850 0.6500 0.6220 0.6012 0.0393 0.5357 0.4515 0.3967 0.3826 0.3610 0.1633 0.1633 0.1666 0.1700 0.3230 0.3189 0.3116 0.2325 0.2385 0.2450 0.2493 0.2690 0.2902 0.2902 0.2767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.02474955 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403130.90638214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44408959 PAW double counting = 64612.82964877 -62991.90773518 entropy T*S EENTRO = -0.00203319 eigenvalues EBANDS = -2494.36111255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06800235 eV energy without entropy = -409.06596916 energy(sigma->0) = -409.06732462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4902 total energy-change (2. order) :-0.1015006E-03 (-0.1456110E-06) number of electron 674.0000009 magnetization -0.0011558 augmentation part 200.3419325 magnetization -0.0003905 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.312919 electrons x Angstroem Tr[quadrupol] -14425.718415 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002865 eV added-field ion interaction -0.768948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78736E-03 rms(broyden)= 0.78650E-03 rms(prec ) = 0.11323E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2046 11.5760 5.2084 5.2084 3.2529 2.3135 2.1326 1.8078 1.4556 1.4556 1.1286 1.1286 1.2948 1.0647 0.8133 0.7049 0.7049 0.0267 0.6525 0.6525 0.5986 0.5778 0.4663 0.1633 0.1633 0.1667 0.1699 0.4014 0.3837 0.3638 0.2325 0.2385 0.2451 0.2493 0.2669 0.3253 0.3187 0.3121 0.3064 0.2905 0.2905 0.2758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.88047968 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403131.03655400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44429497 PAW double counting = 64612.77588371 -62991.85371322 entropy T*S EENTRO = -0.00203874 eigenvalues EBANDS = -2496.08722906 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06810385 eV energy without entropy = -409.06606511 energy(sigma->0) = -409.06742427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3417 total energy-change (2. order) :-0.1074312E-03 (-0.5311549E-07) number of electron 674.0000009 magnetization -0.0012134 augmentation part 200.3419150 magnetization -0.0004075 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 -0.313992 electrons x Angstroem Tr[quadrupol] -14425.725642 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002884 eV added-field ion interaction -0.771584 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12067E-02 rms(broyden)= 0.12062E-02 rms(prec ) = 0.17843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2122 11.6248 5.4711 5.4711 3.3454 2.3151 2.1258 1.8456 1.4629 1.4629 1.1440 1.1440 1.2603 1.1026 0.8269 0.8269 0.0218 0.7071 0.7071 0.6453 0.6453 0.5780 0.5780 0.4673 0.3966 0.1632 0.1632 0.1667 0.1700 0.3759 0.3639 0.3210 0.3135 0.3084 0.3084 0.2317 0.2382 0.2451 0.2493 0.2688 0.2907 0.2841 0.2753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.87782390 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403131.15109855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44432983 PAW double counting = 64612.72232308 -62991.80025909 entropy T*S EENTRO = -0.00203915 eigenvalues EBANDS = -2495.97006411 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06821128 eV energy without entropy = -409.06617213 energy(sigma->0) = -409.06753156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3030 total energy-change (2. order) :-0.6197290E-04 (-0.3498742E-07) number of electron 674.0000009 magnetization -0.0011192 augmentation part 200.3419043 magnetization -0.0004111 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.314623 electrons x Angstroem Tr[quadrupol] -14425.682405 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002896 eV added-field ion interaction -1.711855 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12169E-02 rms(broyden)= 0.12164E-02 rms(prec ) = 0.18119E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2228 11.6327 5.8652 5.8652 3.3118 2.4139 2.0283 2.0283 1.5152 1.5152 1.1160 1.1160 1.2123 1.2123 0.9001 0.9001 0.7795 0.0227 0.6872 0.6872 0.6635 0.6051 0.5944 0.5127 0.3995 0.1632 0.1632 0.1667 0.1700 0.3753 0.3649 0.2153 0.3172 0.3172 0.3216 0.3120 0.2372 0.2440 0.2488 0.2537 0.2926 0.2860 0.2725 0.2741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.93754192 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403131.22279237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44438583 PAW double counting = 64612.68829024 -62991.76623488 entropy T*S EENTRO = -0.00203914 eigenvalues EBANDS = -2494.95819765 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06827325 eV energy without entropy = -409.06623411 energy(sigma->0) = -409.06759354 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.3343994E-04 (-0.1759731E-07) number of electron 674.0000009 magnetization -0.0000998 augmentation part 200.3418989 magnetization 0.0005322 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.315041 electrons x Angstroem Tr[quadrupol] -14425.638436 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002904 eV added-field ion interaction -2.654095 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10514E-02 rms(broyden)= 0.10509E-02 rms(prec ) = 0.15627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2425 11.6771 6.3939 6.3939 3.4103 2.3609 2.0937 2.0937 1.6649 1.4220 1.3858 1.3858 1.0765 1.0765 0.9245 0.9245 0.8241 0.0214 0.6849 0.6849 0.6664 0.6578 0.5987 0.5082 0.3989 0.3989 0.1631 0.1631 0.1667 0.1701 0.1872 0.3754 0.3655 0.3203 0.3145 0.3145 0.3136 0.2855 0.2855 0.2767 0.2652 0.2362 0.2413 0.2488 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.99529388 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403131.28934349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44447835 PAW double counting = 64612.66282429 -62991.74078060 entropy T*S EENTRO = -0.00204027 eigenvalues EBANDS = -2493.94951166 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06830669 eV energy without entropy = -409.06626642 energy(sigma->0) = -409.06762660 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2961 total energy-change (2. order) :-0.4844671E-04 (-0.3173064E-07) number of electron 674.0000009 magnetization 0.0007354 augmentation part 200.3418933 magnetization 0.0010579 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.315470 electrons x Angstroem Tr[quadrupol] -14425.593541 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002912 eV added-field ion interaction -3.598957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84025E-03 rms(broyden)= 0.83955E-03 rms(prec ) = 0.12538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2272 11.7091 7.0930 3.1389 3.1389 2.2379 2.2379 2.0668 1.7963 1.4917 1.2531 1.2531 0.9523 0.8256 0.8096 0.8096 0.0127 0.6694 0.6694 0.6006 0.5380 0.5380 0.1630 0.1672 0.1705 0.1812 0.4046 0.3780 0.3736 0.3394 0.3232 0.3185 0.3185 0.2372 0.2419 0.2520 0.2494 0.2737 0.2837 0.2837 0.2868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.05042363 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403131.33627782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44457805 PAW double counting = 64612.62587092 -62991.70367647 entropy T*S EENTRO = -0.00203834 eigenvalues EBANDS = -2492.95800792 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06835514 eV energy without entropy = -409.06631679 energy(sigma->0) = -409.06767569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2878 total energy-change (2. order) :-0.3800751E-04 (-0.2744283E-07) number of electron 674.0000009 magnetization 0.0007409 augmentation part 200.3418892 magnetization 0.0007527 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.315761 electrons x Angstroem Tr[quadrupol] -14425.548114 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002917 eV added-field ion interaction -4.544388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39130E-03 rms(broyden)= 0.38977E-03 rms(prec ) = 0.58379E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2327 11.7924 7.2103 3.5018 3.2051 2.2662 2.2662 1.9779 1.9130 1.4886 1.2549 1.2549 0.9565 0.9565 0.8715 0.0048 0.7656 0.7348 0.6806 0.6041 0.5546 0.5546 0.5441 0.4040 0.1631 0.1751 0.1675 0.1692 0.3789 0.3395 0.3384 0.3192 0.3192 0.2368 0.2418 0.2520 0.2492 0.3062 0.2870 0.2835 0.2765 0.2736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.10498779 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403131.37078349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44463888 PAW double counting = 64612.60485906 -62991.68262292 entropy T*S EENTRO = -0.00203860 eigenvalues EBANDS = -2491.97820666 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06839314 eV energy without entropy = -409.06635454 energy(sigma->0) = -409.06771361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2900 total energy-change (2. order) :-0.2505013E-04 (-0.2650558E-07) number of electron 674.0000009 magnetization 0.0004903 augmentation part 200.3418898 magnetization 0.0004680 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.315861 electrons x Angstroem Tr[quadrupol] -14425.499646 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002919 eV added-field ion interaction -5.488244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27970E-03 rms(broyden)= 0.27757E-03 rms(prec ) = 0.41410E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2314 11.8143 7.4138 3.7358 3.1846 2.2729 2.2729 1.9197 1.9197 1.5291 1.2759 1.2759 1.0091 0.9713 0.0044 0.8942 0.8061 0.8061 0.6870 0.6682 0.6004 0.6004 0.5356 0.1631 0.1760 0.1667 0.1698 0.4020 0.3790 0.3647 0.2359 0.2393 0.2487 0.2513 0.3398 0.3339 0.3205 0.3172 0.2698 0.2757 0.2849 0.2822 0.3007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.16112958 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403131.34656848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44457545 PAW double counting = 64612.58469868 -62991.66238216 entropy T*S EENTRO = -0.00203864 eigenvalues EBANDS = -2491.05860544 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06841819 eV energy without entropy = -409.06637956 energy(sigma->0) = -409.06773865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2730 total energy-change (2. order) :-0.1390641E-04 (-0.1990377E-07) number of electron 674.0000009 magnetization 0.0002531 augmentation part 200.3418890 magnetization 0.0002678 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.315966 electrons x Angstroem Tr[quadrupol] -14425.451889 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002921 eV added-field ion interaction -6.432798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18963E-03 rms(broyden)= 0.18649E-03 rms(prec ) = 0.27279E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2265 11.8168 7.4121 3.8921 3.1946 2.3820 2.3010 1.8877 1.8877 1.7149 1.3912 1.2499 1.1054 0.9566 0.9112 0.8194 0.8194 0.0062 0.6897 0.6897 0.5950 0.5950 0.5356 0.4398 0.4083 0.1631 0.1667 0.1725 0.1696 0.3791 0.2221 0.3485 0.3396 0.2389 0.2471 0.2512 0.2597 0.3188 0.3188 0.3103 0.2926 0.2751 0.2844 0.2809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.21657376 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403131.33824778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44453829 PAW double counting = 64612.57181688 -62991.64945625 entropy T*S EENTRO = -0.00203857 eigenvalues EBANDS = -2490.12239123 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06843210 eV energy without entropy = -409.06639353 energy(sigma->0) = -409.06775258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2646 total energy-change (2. order) :-0.7132541E-05 (-0.1776547E-07) number of electron 674.0000009 magnetization 0.0002531 augmentation part 200.3418890 magnetization 0.0002678 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.316027 electrons x Angstroem Tr[quadrupol] -14425.404009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002922 eV added-field ion interaction -7.376958 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.27241290 Ewald energy TEWEN = 353184.86013949 -Hartree energ DENC = -403131.32961137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.44450671 PAW double counting = 64612.56147244 -62991.63910287 entropy T*S EENTRO = -0.00203843 eigenvalues EBANDS = -2489.18685140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.06843923 eV energy without entropy = -409.06640080 energy(sigma->0) = -409.06775976 -------------------------------------------------------------------------------------------------------- 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 -73.7477 2 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| | | 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 !!! | | | | 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) -37.74878 E6 (eV) : -19.9669 E8 (eV) : -17.7819 % E8 : 47.11 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 388784.26638387923.41838************ -570.64748 -180.22277 -31.79232 Hartree398992.77977398368.96072************ -315.02505 -145.14025 50.62533 E(xc) -2993.89756 -2994.42093 -3013.09302 -0.74910 -0.12170 -0.24788 Local ************************805556.24978 858.69463 322.28547 -35.14677 n-local 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-.806E+01 -.645E+01 -.524E-04 0.388E-04 0.333E-03 ----------------------------------------------------------------------------------------------- -.724E+02 0.592E+01 0.723E+01 -.853E-13 -.369E-12 0.796E-11 0.724E+02 -.592E+01 -.701E+01 -.577E-04 -.513E-04 -.217E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00309 6.36711 0.01932 0.003996 -0.002475 -0.007104 9.61933 8.76709 0.01371 0.005698 -0.004852 0.001563 8.23405 6.36760 0.01901 -0.003104 -0.006125 -0.032751 6.84565 8.76812 0.02288 -0.001385 -0.003714 -0.016756 12.38836 3.96516 0.02122 0.005880 -0.001516 -0.012869 11.00562 1.56294 0.02931 -0.003165 -0.001394 -0.006478 9.61959 3.96496 0.02188 -0.000941 -0.004697 -0.020880 2.69125 1.56594 0.02281 0.001565 0.001597 0.007485 15.16027 8.76697 0.02629 0.003203 -0.001868 -0.006888 13.77242 6.36772 0.01556 0.003103 -0.000841 -0.009781 12.38835 8.76585 0.02021 0.003089 -0.003464 0.001569 5.45920 6.36748 0.01378 0.000974 -0.007067 -0.016523 8.23190 1.56169 0.02536 -0.000133 0.002931 -0.003808 6.84795 3.96345 0.01800 -0.003845 -0.001949 -0.011469 5.46076 1.56378 0.02759 0.002327 0.001171 -0.003724 4.07414 3.96372 0.02004 0.004383 -0.000227 -0.016329 12.38941 7.16240 2.31725 0.003244 -0.001143 0.004874 11.00724 4.75925 2.31576 -0.008137 0.000997 -0.008311 9.62132 7.16525 2.31261 -0.005354 0.000065 -0.010874 13.77543 4.76132 2.30865 0.014310 0.003640 0.013141 11.00605 9.56160 2.32162 -0.002382 -0.002157 0.008739 4.08296 2.36450 2.32794 0.008397 0.012084 -0.002660 8.23780 9.56881 2.31193 -0.004115 -0.016374 0.025656 12.39798 2.36014 2.32247 0.002638 0.011297 0.000968 8.23523 4.75969 2.30788 -0.001116 0.017705 -0.024721 6.84520 7.16326 2.30599 0.007848 0.005877 -0.005387 5.46183 4.75907 2.30486 -0.001581 0.014132 0.018719 15.16039 7.16097 2.31142 0.006618 0.000323 0.002210 9.62100 2.35698 2.31842 0.004036 0.004136 -0.004492 13.77397 9.56202 2.32468 0.009161 0.002907 -0.004602 6.84759 2.36106 2.32249 -0.005322 -0.004597 -0.010007 16.54886 9.56052 2.32832 0.004604 -0.005571 -0.002032 5.46813 3.15928 4.58635 -0.040789 -0.012725 -0.084753 4.07046 5.55606 4.55278 0.023046 0.006088 -0.002494 2.69029 3.15598 4.58101 0.030275 0.012087 0.008046 12.38753 5.55286 4.57118 -0.000017 0.009518 -0.021755 6.84599 0.75731 4.58780 0.005054 0.008221 -0.022495 11.00428 7.95942 4.58194 0.007159 0.012974 -0.024639 4.07661 0.76234 4.58500 0.004530 0.005389 -0.013767 13.77689 7.96561 4.57480 -0.001736 -0.009004 -0.011497 9.62752 5.55666 4.56146 0.000907 0.005445 -0.040290 8.24476 3.15132 4.56361 -0.021609 0.030620 0.005787 6.85182 5.56325 4.54450 0.008453 -0.022489 0.012675 11.01453 3.14429 4.57375 -0.011267 0.027960 -0.028849 8.23233 7.98045 4.55552 0.012228 -0.025382 -0.008025 1.30562 0.76103 4.58748 0.003990 -0.002644 -0.025348 5.46186 7.96336 4.57614 -0.002894 -0.000204 -0.029708 9.62214 0.75598 4.58848 -0.004552 0.003634 -0.027923 6.84518 3.94649 6.82784 0.023219 0.068227 0.024117 5.45508 1.54410 6.89036 0.018148 0.032701 -0.001251 4.04871 3.95540 6.85831 0.079552 0.031631 0.020307 8.23434 1.54753 6.88034 0.005149 0.075813 0.070712 5.46115 6.36950 6.82511 0.047027 -0.007207 -0.074019 15.15759 8.75948 6.88961 0.013937 -0.003563 -0.009450 13.76006 6.36582 6.84370 0.011833 0.004567 0.018283 12.38851 8.75802 6.88810 0.000083 0.008444 -0.011278 2.68388 1.55142 6.89121 0.007152 0.004723 -0.013775 12.38495 3.95406 6.88133 0.011456 0.010974 -0.020751 11.00429 1.55135 6.89391 0.004508 0.005108 -0.027570 9.64495 3.95309 6.84600 -0.114892 -0.022908 0.076404 9.62175 8.76564 6.88324 0.001194 -0.002238 -0.019402 8.25837 6.39047 6.80974 -0.049705 0.087629 -0.306435 6.85031 8.76550 6.88372 -0.005801 -0.015341 -0.020389 11.00810 6.36042 6.88202 -0.008339 0.002814 -0.040706 8.29894 3.69029 9.34232 -1.512441 4.317713 -0.509776 8.04904 5.32103 8.85907 14.356180 17.545020 -18.262776 5.53198 4.81382 9.50052 2.737762 -0.545902 0.481815 4.67803 6.09337 9.46251 0.231623 2.353850 0.472935 7.68877 4.86803 9.32527 -13.261473 -21.029082 17.002991 4.69506 5.17283 9.33173 -3.066948 -1.728193 -0.890963 8.67742 3.67091 11.01181 5.745080 -1.903885 -3.910269 6.54582 4.83248 11.56114 -19.096506 15.404710 -2.985937 7.53176 4.10568 11.60774 13.754931 -14.753924 9.405741 ----------------------------------------------------------------------------------- total drift: -0.000162 0.000262 0.005764 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -446.8172209340 eV energy without entropy= -446.8151825003 energy(sigma->0) = -446.81654146 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.792 5 0.376 0.214 7.202 7.792 6 0.376 0.214 7.202 7.793 7 0.375 0.214 7.202 7.792 8 0.376 0.214 7.202 7.791 9 0.375 0.214 7.202 7.791 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.203 7.791 13 0.375 0.214 7.202 7.791 14 0.375 0.213 7.203 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 0.366 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.197 7.836 24 0.366 0.274 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.366 0.274 7.197 7.836 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.192 7.833 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.835 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.199 7.835 38 0.364 0.271 7.199 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.272 7.198 7.836 41 0.367 0.274 7.198 7.839 42 0.366 0.274 7.198 7.838 43 0.367 0.274 7.199 7.840 44 0.366 0.275 7.199 7.839 45 0.366 0.274 7.199 7.839 46 0.366 0.274 7.198 7.837 47 0.366 0.274 7.195 7.835 48 0.365 0.273 7.199 7.837 49 0.366 0.215 7.214 7.795 50 0.374 0.213 7.207 7.794 51 0.365 0.212 7.208 7.785 52 0.375 0.215 7.204 7.795 53 0.369 0.215 7.215 7.799 54 0.375 0.214 7.205 7.794 55 0.377 0.216 7.207 7.800 56 0.376 0.216 7.202 7.793 57 0.375 0.215 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.377 0.218 7.210 7.805 61 0.377 0.217 7.201 7.794 62 0.381 0.221 7.221 7.823 63 0.375 0.215 7.204 7.793 64 0.376 0.216 7.203 7.794 65 0.774 0.288 0.137 1.200 66 1.521 1.163 0.576 3.259 67 1.235 0.730 0.401 2.367 68 1.234 0.706 0.394 2.335 69 0.150 0.663 0.000 0.813 70 0.145 0.652 0.000 0.797 71 0.156 0.638 0.000 0.795 72 0.156 0.666 0.000 0.822 73 0.514 0.760 0.233 1.507 -------------------------------------------------- tot 29.58 21.89 462.60 514.07 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 -0.000 0.000 -0.000 -0.000 9 -0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 -0.000 0.000 -0.000 -0.000 13 -0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 -0.000 0.000 -0.000 -0.000 16 -0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 -0.000 -0.000 0.000 66 0.000 -0.000 0.000 -0.000 67 -0.000 -0.000 0.000 0.000 68 -0.000 -0.000 0.000 -0.000 69 0.000 0.000 0.000 0.000 70 -0.000 0.000 0.000 0.000 71 0.000 0.000 -0.000 0.000 72 -0.000 -0.000 -0.000 -0.000 73 0.000 0.000 0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 5948.437 User time (sec): 4794.034 System time (sec): 1154.402 Elapsed time (sec): 5952.197 Maximum memory used (kb): 212892. Average memory used (kb): N/A Minor page faults: 199975 Major page faults: 0 Voluntary context switches: 3502