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 09:48:24 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 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80 32 2.80 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 15 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.79 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 0.744 0.746 0.080- 19 2.77 40 2.77 36 2.77 21 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 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 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 37 2.77 22 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 25 2.78 47 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 2.78 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 31 2.77 17 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 46 2.77 29 2.77 28 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.80 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- 24 2.76 44 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 2.81 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 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 41 2.77 21 2.77 37 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 33 2.77 46 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 28 2.77 47 2.77 38 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 19 2.77 25 2.77 38 2.77 42 2.77 43 2.78 44 2.78 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 2.78 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 2.78 62 2.79 53 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 2.78 18 2.78 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 62 2.76 39 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 2.76 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 2.78 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 2.74 33 2.75 52 2.77 50 2.78 42 2.78 53 2.79 51 2.80 60 2.80 43 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 53 2.80 49 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 2.80 42 2.82 53 0.161 0.663 0.235- 47 2.76 54 2.77 68 2.77 63 2.77 34 2.79 55 2.79 49 2.79 43 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 40 2.78 58 2.78 51 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 2.81 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 2.78 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 0.665 0.234- 66 2.22 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 0.555 0.386 0.322- 69 1.27 66 1.78 66 0.451 0.561 0.302- 69 0.97 65 1.78 62 2.22 49 2.74 67 0.250 0.501 0.327- 70 0.96 68 1.56 68 0.104 0.637 0.326- 70 0.95 67 1.56 53 2.77 69 0.440 0.500 0.324- 66 0.97 65 1.27 70 0.153 0.539 0.321- 68 0.95 67 0.96 71 0.596 0.379 0.377- 72 0.327 0.509 0.397- 73 0.473 0.423 0.401- 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) 0.660863210 0.663127020 0.000667410 0.411076970 0.913087340 0.000477870 0.411076940 0.663178590 0.000658590 0.160846460 0.913189050 0.000800830 0.910885360 0.412967020 0.000729060 0.911260800 0.162774300 0.001012170 0.661163850 0.412946830 0.000757520 0.161178040 0.163081950 0.000779550 0.910859620 0.913075470 0.000921830 0.910615340 0.663199660 0.000539530 0.660890060 0.912963680 0.000702900 0.160811540 0.663166160 0.000485120 0.661148670 0.162657220 0.000877500 0.411253740 0.412792820 0.000628630 0.411100500 0.162862260 0.000944280 0.161051020 0.412822800 0.000679560 0.744487070 0.745953730 0.079764410 0.744949780 0.495659410 0.079718300 0.494658460 0.746250710 0.079607540 0.994537170 0.495879330 0.079461440 0.494768390 0.995830980 0.079918010 0.245104480 0.246238560 0.080104390 0.244718210 0.996551410 0.079592470 0.995315630 0.245780410 0.079938040 0.494898990 0.495729790 0.079451900 0.244379590 0.746034500 0.079400490 0.244783520 0.495652520 0.079344460 0.994510050 0.745799580 0.079580260 0.745034590 0.245461160 0.079812380 0.744420050 0.995869570 0.080023790 0.494670240 0.245880220 0.079940130 0.994797600 0.995670760 0.080164230 0.328657570 0.328959900 0.157816480 0.077816060 0.578624400 0.156711970 0.078267160 0.328655290 0.157654420 0.828121440 0.578310410 0.157334690 0.578052790 0.078858840 0.157911010 0.578051460 0.828951430 0.157710190 0.327982480 0.079364100 0.157809930 0.827809280 0.829580920 0.157474210 0.578979300 0.578691570 0.157019420 0.579508820 0.328209710 0.157105650 0.328294720 0.579330420 0.156462350 0.829653730 0.327485020 0.157446360 0.326977090 0.831073330 0.156827220 0.078115300 0.079195790 0.157901890 0.077983430 0.829261550 0.157562060 0.828511210 0.078690280 0.157944800 0.411949550 0.410968680 0.235059580 0.411624300 0.160801040 0.237157660 0.159300330 0.411808100 0.236014250 0.662089550 0.161186070 0.236861830 0.160959590 0.663181250 0.234990070 0.911013580 0.912235000 0.237155300 0.909600210 0.662925130 0.235559430 0.661309510 0.912109410 0.237089150 0.161276610 0.161514770 0.237181060 0.911145710 0.411768610 0.236847800 0.911739160 0.161533330 0.237292200 0.663925220 0.411650690 0.235735380 0.411373660 0.912862000 0.236920600 0.412034050 0.665450450 0.234378700 0.161417160 0.912838480 0.236953400 0.661643710 0.662382680 0.236874790 0.554767270 0.386273960 0.321671660 0.450739100 0.561420510 0.302359910 0.249612760 0.501375130 0.327324090 0.103991950 0.636826410 0.326072750 0.440010390 0.500189440 0.323888960 0.152918730 0.538767730 0.320750770 0.596268780 0.379349540 0.377475620 0.327272630 0.508766930 0.396821400 0.473282800 0.422756340 0.401167810 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) 0.66086321 0.66312702 0.00066741 0.41107697 0.91308734 0.00047787 0.41107694 0.66317859 0.00065859 0.16084646 0.91318905 0.00080083 0.91088536 0.41296702 0.00072906 0.91126080 0.16277430 0.00101217 0.66116385 0.41294683 0.00075752 0.16117804 0.16308195 0.00077955 0.91085962 0.91307547 0.00092183 0.91061534 0.66319966 0.00053953 0.66089006 0.91296368 0.00070290 0.16081154 0.66316616 0.00048512 0.66114867 0.16265722 0.00087750 0.41125374 0.41279282 0.00062863 0.41110050 0.16286226 0.00094428 0.16105102 0.41282280 0.00067956 0.74448707 0.74595373 0.07976441 0.74494978 0.49565941 0.07971830 0.49465846 0.74625071 0.07960754 0.99453717 0.49587933 0.07946144 0.49476839 0.99583098 0.07991801 0.24510448 0.24623856 0.08010439 0.24471821 0.99655141 0.07959247 0.99531563 0.24578041 0.07993804 0.49489899 0.49572979 0.07945190 0.24437959 0.74603450 0.07940049 0.24478352 0.49565252 0.07934446 0.99451005 0.74579958 0.07958026 0.74503459 0.24546116 0.07981238 0.74442005 0.99586957 0.08002379 0.49467024 0.24588022 0.07994013 0.99479760 0.99567076 0.08016423 0.32865757 0.32895990 0.15781648 0.07781606 0.57862440 0.15671197 0.07826716 0.32865529 0.15765442 0.82812144 0.57831041 0.15733469 0.57805279 0.07885884 0.15791101 0.57805146 0.82895143 0.15771019 0.32798248 0.07936410 0.15780993 0.82780928 0.82958092 0.15747421 0.57897930 0.57869157 0.15701942 0.57950882 0.32820971 0.15710565 0.32829472 0.57933042 0.15646235 0.82965373 0.32748502 0.15744636 0.32697709 0.83107333 0.15682722 0.07811530 0.07919579 0.15790189 0.07798343 0.82926155 0.15756206 0.82851121 0.07869028 0.15794480 0.41194955 0.41096868 0.23505958 0.41162430 0.16080104 0.23715766 0.15930033 0.41180810 0.23601425 0.66208955 0.16118607 0.23686183 0.16095959 0.66318125 0.23499007 0.91101358 0.91223500 0.23715530 0.90960021 0.66292513 0.23555943 0.66130951 0.91210941 0.23708915 0.16127661 0.16151477 0.23718106 0.91114571 0.41176861 0.23684780 0.91173916 0.16153333 0.23729220 0.66392522 0.41165069 0.23573538 0.41137366 0.91286200 0.23692060 0.41203405 0.66545045 0.23437870 0.16141716 0.91283848 0.23695340 0.66164371 0.66238268 0.23687479 0.55476727 0.38627396 0.32167166 0.45073910 0.56142051 0.30235991 0.24961276 0.50137513 0.32732409 0.10399195 0.63682641 0.32607275 0.44001039 0.50018944 0.32388896 0.15291873 0.53876773 0.32075077 0.59626878 0.37934954 0.37747562 0.32727263 0.50876693 0.39682140 0.47328280 0.42275634 0.40116781 position of ions in cartesian coordinates (Angst): 11.00293470 6.36703825 0.01938987 9.61922221 8.76704137 0.01388328 8.23386540 6.36753340 0.01913363 6.84550562 8.76801794 0.02326604 12.38815578 3.96511789 0.02118095 11.00538760 1.56288337 0.02940598 9.61940668 3.96492404 0.02200778 2.69100118 1.56583729 0.02264781 15.16019621 8.76692740 0.02678138 13.77231404 6.36773570 0.01567465 12.38818922 8.76585404 0.02042094 5.45912926 6.36741405 0.01409391 8.23177063 1.56175923 0.02549349 6.84782476 3.96344530 0.01826322 5.46064843 1.56372792 0.02743361 4.07401864 3.96373316 0.01974286 12.38920966 7.16230192 2.31734849 11.00684582 4.75909189 2.31600888 9.62103136 7.16515339 2.31279104 13.77521514 4.76120346 2.30854648 11.00578570 9.56150744 2.32181094 4.08245959 2.36426851 2.32722573 8.23749826 9.56842468 2.31235322 12.39743518 2.35986956 2.32239286 8.23494809 4.75976764 2.30826932 6.84501624 7.16307744 2.30677573 5.46151477 4.75902573 2.30514793 15.16033468 7.16082184 2.31199849 9.62082480 2.35680427 2.31874213 13.77386239 9.56187797 2.32488410 6.84738355 2.36082789 2.32245358 16.54867092 9.55996908 2.32896422 5.46736582 3.15852047 4.58494937 4.07031380 5.55568326 4.55286069 2.68962402 3.15559574 4.58024114 12.38713324 5.55266848 4.57095221 6.84596293 0.75716603 4.58769569 11.00404838 7.95920736 4.58186139 4.07625952 0.76201730 4.58475908 13.77657767 7.96525143 4.57500560 9.62703242 5.55632820 4.56179285 8.24436968 3.15131749 4.56429804 6.85125921 5.56246214 4.54560863 11.01368377 3.14435935 4.57419649 8.23217482 7.97958086 4.55620898 1.30507429 0.76040126 4.58743074 5.46156373 7.96218499 4.57755785 9.62183575 0.75554759 4.58867737 6.84542711 3.94593076 6.82904772 5.45502948 1.54393705 6.89000200 4.04898398 3.95399048 6.85678319 8.23404683 1.54763392 6.88140743 5.46085433 6.36755894 6.82702829 15.15724405 8.75885759 6.88993344 13.75953755 6.36509979 6.84356957 12.38810402 8.75765174 6.88801162 2.68340643 1.55078995 6.89068183 12.38439893 3.95361131 6.88099982 11.00381188 1.55096815 6.89391072 9.64283662 3.95247910 6.84868134 9.62126242 8.76487776 6.88311484 8.25707073 6.38934674 6.80926651 6.84988954 8.76465193 6.88406776 11.00746181 6.35989144 6.88178395 8.29193883 3.70882350 9.34533754 8.10950502 5.39049948 8.78428462 5.54677907 4.81397158 9.50955426 4.68316313 6.11451198 9.47319982 7.65112556 4.80258714 9.40975545 4.68202609 5.17299799 9.31858346 8.71367671 3.64233843 10.96657716 6.44876228 4.88494422 11.52861873 7.59076696 4.05911040 11.65489243 -------------------------------------------------------------------------------------------------------- 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 4617 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4231070E+04 (-0.2538716E+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] -14415.543425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005127 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742000 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403513.22906089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.97573548 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00243653 eigenvalues EBANDS = 2469.59944705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4231.06979187 eV energy without entropy = 4231.07222840 energy(sigma->0) = 4231.07060404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4332409E+04 (-0.3929846E+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] -14415.543425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005127 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742000 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403513.22906089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.97573548 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00324871 eigenvalues EBANDS = -1862.80893072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33939808 eV energy without entropy = -101.33614937 energy(sigma->0) = -101.33831518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.3234869E+03 (-0.3021942E+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] -14415.543425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005127 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742000 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403513.22906089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.97573548 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00998033 eigenvalues EBANDS = -2186.30901881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.82625714 eV energy without entropy = -424.83623747 energy(sigma->0) = -424.82958391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10616 total energy-change (2. order) :-0.8506950E+01 (-0.8404136E+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] -14415.543425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005127 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742000 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403513.22906089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.97573548 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01087476 eigenvalues EBANDS = -2194.81686348 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.33320737 eV energy without entropy = -433.34408214 energy(sigma->0) = -433.33683229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11232 total energy-change (2. order) :-0.2980490E+00 (-0.2973687E+00) number of electron 674.0000009 magnetization 69.8660412 augmentation part 188.2887214 magnetization 53.6562801 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem Tr[quadrupol] -14415.543425 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10223E+02 rms(broyden)= 0.10222E+02 rms(prec ) = 0.10299E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742000 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403513.22906089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.97573548 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01093514 eigenvalues EBANDS = -2195.11497283 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.63125634 eV energy without entropy = -433.64219148 energy(sigma->0) = -433.63490139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9695 total energy-change (2. order) : 0.4371034E+02 (-0.1111017E+02) number of electron 674.0000009 magnetization 67.2971771 augmentation part 199.8341224 magnetization 51.2412030 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.969265 electrons x Angstroem Tr[quadrupol] -14401.756240 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027485 eV added-field ion interaction 11.040290 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75694E+01 rms(broyden)= 0.75685E+01 rms(prec ) = 0.82316E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8614 0.8614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.66509789 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -402658.52489563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.62253910 PAW double counting = 52280.00624123 -50572.07399754 entropy T*S EENTRO = -0.00791596 eigenvalues EBANDS = -2931.82474858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.92091643 eV energy without entropy = -389.91300047 energy(sigma->0) = -389.91827778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11651 total energy-change (2. order) :-0.4870760E+03 (-0.5207755E+02) number of electron 674.0000008 magnetization 65.8458967 augmentation part 180.7966420 magnetization 46.1877299 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -7.266110 electrons x Angstroem Tr[quadrupol] -14424.118730 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.544587 eV added-field ion interaction -82.763715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15535E+02 rms(broyden)= 0.15535E+02 rms(prec ) = 0.21139E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5727 1.0110 0.1344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1269.34398967 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403517.63424807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.26403877 PAW double counting = 56013.69377973 -54335.06805685 entropy T*S EENTRO = 0.00509224 eigenvalues EBANDS = -2427.81831798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -876.99695945 eV energy without entropy = -877.00205169 energy(sigma->0) = -876.99865686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9917 total energy-change (2. order) : 0.3811504E+03 (-0.1107324E+02) number of electron 674.0000009 magnetization 62.7532627 augmentation part 194.3863038 magnetization 51.1366522 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.050765 electrons x Angstroem Tr[quadrupol] -14421.086586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.032301 eV added-field ion interaction 24.509007 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92304E+01 rms(broyden)= 0.92301E+01 rms(prec ) = 0.10393E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6147 1.3708 0.3120 0.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.12899826 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403364.16219643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.20380106 PAW double counting = 57951.96348730 -56297.10520540 entropy T*S EENTRO = 0.00285874 eigenvalues EBANDS = -2285.09504707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -495.84654049 eV energy without entropy = -495.84939923 energy(sigma->0) = -495.84749340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10207 total energy-change (2. order) : 0.6931050E+02 (-0.7489451E+01) number of electron 674.0000009 magnetization 59.6102917 augmentation part 199.6279372 magnetization 49.7320805 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.043433 electrons x Angstroem Tr[quadrupol] -14398.227985 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031852 eV added-field ion interaction -30.564448 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63709E+01 rms(broyden)= 0.63707E+01 rms(prec ) = 0.88278E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7277 1.7608 0.6883 0.3409 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.05599283 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -402631.22115127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00504907 PAW double counting = 61101.68829318 -59479.82677502 entropy T*S EENTRO = -0.00505269 eigenvalues EBANDS = -2866.44915672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.53603756 eV energy without entropy = -426.53098487 energy(sigma->0) = -426.53435333 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10311 total energy-change (2. order) : 0.6033305E+02 (-0.3899631E+01) number of electron 674.0000009 magnetization 57.3567370 augmentation part 199.9570365 magnetization 41.9291812 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.805633 electrons x Angstroem Tr[quadrupol] -14426.250783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.095382 eV added-field ion interaction -63.665667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27837E+01 rms(broyden)= 0.27835E+01 rms(prec ) = 0.35910E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7341 1.8979 0.6633 0.6633 0.3229 0.1230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1289.89124375 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403313.86649902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.82110444 PAW double counting = 62014.28280900 -60388.08846972 entropy T*S EENTRO = -0.00727409 eigenvalues EBANDS = -2099.45266051 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.20298309 eV energy without entropy = -366.19570900 energy(sigma->0) = -366.20055840 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10323 total energy-change (2. order) :-0.7000965E+01 (-0.1496654E+01) number of electron 674.0000009 magnetization 55.9511222 augmentation part 201.3431159 magnetization 38.8131418 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.027742 electrons x Angstroem Tr[quadrupol] -14425.434151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -0.978174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33422E+01 rms(broyden)= 0.33414E+01 rms(prec ) = 0.42932E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7261 2.1866 0.6764 0.5340 0.5340 0.3021 0.1233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.67409647 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403217.88239683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.49493536 PAW double counting = 62766.78242322 -61146.68319244 entropy T*S EENTRO = -0.00466738 eigenvalues EBANDS = -2255.80190927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.20394782 eV energy without entropy = -373.19928044 energy(sigma->0) = -373.20239203 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10051 total energy-change (2. order) : 0.3411852E+01 (-0.4476071E+00) number of electron 674.0000009 magnetization 54.8581892 augmentation part 201.1267135 magnetization 39.2271009 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.318991 electrons x Angstroem Tr[quadrupol] -14421.472896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002977 eV added-field ion interaction 13.150968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19074E+01 rms(broyden)= 0.19073E+01 rms(prec ) = 0.22710E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6944 2.1147 0.5937 0.5937 0.1232 0.5688 0.5688 0.2976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.80028350 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403147.25691652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93769503 PAW double counting = 63351.36246295 -61736.87366423 entropy T*S EENTRO = -0.01679443 eigenvalues EBANDS = -2329.96192477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.79209542 eV energy without entropy = -369.77530099 energy(sigma->0) = -369.78649728 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10060 total energy-change (2. order) :-0.4606182E+00 (-0.1904802E+00) number of electron 674.0000009 magnetization 53.9364664 augmentation part 201.0282840 magnetization 38.9071343 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.269708 electrons x Angstroem Tr[quadrupol] -14417.941218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002128 eV added-field ion interaction 6.290921 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15544E+01 rms(broyden)= 0.15544E+01 rms(prec ) = 0.16850E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6608 2.0626 0.6498 0.6498 0.6127 0.6127 0.1232 0.2877 0.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.94108528 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403088.36797817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.55430928 PAW double counting = 63163.55461134 -61546.73632509 entropy T*S EENTRO = -0.01034464 eigenvalues EBANDS = -2383.40483468 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.25271363 eV energy without entropy = -370.24236899 energy(sigma->0) = -370.24926542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10137 total energy-change (2. order) :-0.2161754E+01 (-0.8924487E-01) number of electron 674.0000009 magnetization 52.3691186 augmentation part 200.9496539 magnetization 36.2986896 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.309672 electrons x Angstroem Tr[quadrupol] -14416.736426 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002806 eV added-field ion interaction 9.070982 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10921E+01 rms(broyden)= 0.10921E+01 rms(prec ) = 0.11500E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6766 2.0683 0.9271 0.9271 0.5053 0.5053 0.5296 0.3037 0.1232 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.72046871 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403066.25789379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.04411705 PAW double counting = 63029.37778168 -61410.48424326 entropy T*S EENTRO = -0.00705780 eigenvalues EBANDS = -2410.02440363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.41446800 eV energy without entropy = -372.40741019 energy(sigma->0) = -372.41211539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10471 total energy-change (2. order) :-0.4734217E+01 (-0.1021972E+00) number of electron 674.0000009 magnetization 47.9278362 augmentation part 200.8965554 magnetization 32.2651507 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.373897 electrons x Angstroem Tr[quadrupol] -14416.070470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004090 eV added-field ion interaction 23.223592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10178E+01 rms(broyden)= 0.10178E+01 rms(prec ) = 0.10607E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7593 2.1625 1.3717 1.3717 0.5379 0.5379 0.6437 0.1232 0.3534 0.2955 0.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.87179471 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403047.57810926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.56454547 PAW double counting = 63059.14646840 -61439.66017724 entropy T*S EENTRO = -0.00875809 eigenvalues EBANDS = -2444.70121192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.14868489 eV energy without entropy = -377.13992680 energy(sigma->0) = -377.14576553 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12469 total energy-change (2. order) :-0.1123102E+02 (-0.4138077E+00) number of electron 674.0000009 magnetization 46.3021157 augmentation part 200.7190677 magnetization 31.5016436 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.401854 electrons x Angstroem Tr[quadrupol] -14411.745925 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004724 eV added-field ion interaction 26.159042 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14517E+01 rms(broyden)= 0.14517E+01 rms(prec ) = 0.17902E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7347 2.1625 1.2756 1.2756 0.8710 0.5705 0.5705 0.4880 0.1232 0.2970 0.2531 0.1944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1379.80661018 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -402985.38643192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.56783399 PAW double counting = 63237.32727953 -61617.70230340 entropy T*S EENTRO = -0.00889639 eigenvalues EBANDS = -2514.20056040 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.37970536 eV energy without entropy = -388.37080897 energy(sigma->0) = -388.37673990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10867 total energy-change (2. order) :-0.5919262E-01 (-0.1105017E+00) number of electron 674.0000009 magnetization 45.5233643 augmentation part 200.4340977 magnetization 30.8236409 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.382456 electrons x Angstroem Tr[quadrupol] -14412.798702 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004279 eV added-field ion interaction 22.614062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10153E+01 rms(broyden)= 0.10153E+01 rms(prec ) = 0.12399E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7114 2.0707 1.4979 1.0430 1.0430 0.5844 0.5844 0.5065 0.1232 0.2956 0.2989 0.2989 0.1895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.26207563 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403026.12482453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.11444680 PAW double counting = 63181.36737314 -61560.15936417 entropy T*S EENTRO = -0.00876109 eigenvalues EBANDS = -2472.10660682 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.43889798 eV energy without entropy = -388.43013689 energy(sigma->0) = -388.43597762 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10200 total energy-change (2. order) :-0.1147386E+01 (-0.3117109E-01) number of electron 674.0000009 magnetization 44.0539003 augmentation part 200.2949193 magnetization 29.9614858 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.384987 electrons x Angstroem Tr[quadrupol] -14413.905513 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004336 eV added-field ion interaction 21.615038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74677E+00 rms(broyden)= 0.74676E+00 rms(prec ) = 0.84201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7100 2.2226 1.6662 0.9529 0.9529 0.6120 0.6120 0.5320 0.5320 0.1232 0.3004 0.3114 0.2201 0.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.26299490 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403053.28412407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.04576720 PAW double counting = 63111.88986615 -61489.89923450 entropy T*S EENTRO = -0.00709460 eigenvalues EBANDS = -2444.81122185 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.58628373 eV energy without entropy = -389.57918912 energy(sigma->0) = -389.58391886 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10613 total energy-change (2. order) :-0.2160926E+01 (-0.2445379E-01) number of electron 674.0000009 magnetization 42.2818564 augmentation part 200.3481812 magnetization 28.6959650 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.390652 electrons x Angstroem Tr[quadrupol] -14413.733530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004465 eV added-field ion interaction 21.933109 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72061E+00 rms(broyden)= 0.72061E+00 rms(prec ) = 0.82045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7315 2.2670 1.8384 0.8421 0.8421 0.8942 0.8942 0.5456 0.5456 0.1232 0.4176 0.3035 0.3035 0.2339 0.1902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.58093674 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403047.74223303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.27766798 PAW double counting = 63068.02727342 -61446.16349789 entropy T*S EENTRO = -0.01125211 eigenvalues EBANDS = -2450.93286785 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.74720968 eV energy without entropy = -391.73595757 energy(sigma->0) = -391.74345898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11184 total energy-change (2. order) :-0.2012134E+01 (-0.2959301E-01) number of electron 674.0000009 magnetization 39.1775591 augmentation part 200.4003858 magnetization 26.2642749 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.353436 electrons x Angstroem Tr[quadrupol] -14413.675768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003655 eV added-field ion interaction 19.843619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79245E+00 rms(broyden)= 0.79245E+00 rms(prec ) = 0.92994E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7605 2.2760 2.2760 1.1422 1.1422 0.7721 0.7721 0.5619 0.5619 0.4916 0.1232 0.2996 0.2996 0.2811 0.1907 0.2173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1373.49225681 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403047.43218906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.82779565 PAW double counting = 63028.19113831 -61406.34893757 entropy T*S EENTRO = -0.01248085 eigenvalues EBANDS = -2449.69369007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.75934373 eV energy without entropy = -393.74686288 energy(sigma->0) = -393.75518345 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12274 total energy-change (2. order) :-0.2847802E+01 (-0.8194029E-01) number of electron 674.0000009 magnetization 35.7058760 augmentation part 200.3679675 magnetization 23.8789024 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.267261 electrons x Angstroem Tr[quadrupol] -14414.509842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002090 eV added-field ion interaction 13.410532 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68800E+00 rms(broyden)= 0.68800E+00 rms(prec ) = 0.80350E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8113 2.6244 2.6244 1.3743 1.3743 0.7017 0.7017 0.5737 0.5737 0.5226 0.5226 0.1232 0.3030 0.3163 0.2443 0.1905 0.2100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.06073503 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403071.57627280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.91471459 PAW double counting = 62924.81793108 -61302.24107854 entropy T*S EENTRO = -0.01339184 eigenvalues EBANDS = -2420.78654671 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.60714615 eV energy without entropy = -396.59375431 energy(sigma->0) = -396.60268220 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12673 total energy-change (2. order) :-0.3458307E+01 (-0.9527505E-01) number of electron 674.0000009 magnetization 30.2737943 augmentation part 200.2466257 magnetization 19.7241358 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.154776 electrons x Angstroem Tr[quadrupol] -14416.241488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000701 eV added-field ion interaction 7.304522 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53029E+00 rms(broyden)= 0.53028E+00 rms(prec ) = 0.57322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8790 4.1178 2.2774 1.5227 1.5227 0.7423 0.7423 0.5731 0.5731 0.5860 0.5860 0.1232 0.3417 0.3002 0.3002 0.2407 0.1907 0.2029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.95611333 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403112.92055093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.37936332 PAW double counting = 62818.33909593 -61194.73658012 entropy T*S EENTRO = -0.01586181 eigenvalues EBANDS = -2375.28379633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.06545355 eV energy without entropy = -400.04959174 energy(sigma->0) = -400.06016628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13302 total energy-change (2. order) :-0.4589271E+01 (-0.1554150E+00) number of electron 674.0000009 magnetization 26.2475945 augmentation part 200.0753679 magnetization 17.5639996 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.010171 electrons x Angstroem Tr[quadrupol] -14418.610005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.267595 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45927E+00 rms(broyden)= 0.45926E+00 rms(prec ) = 0.47110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9195 5.0222 2.2603 1.6154 1.6154 0.7558 0.7558 0.5708 0.5708 0.6531 0.6531 0.1232 0.3687 0.3687 0.2954 0.2954 0.2353 0.1906 0.2021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.91988408 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403159.99544719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.84720284 PAW double counting = 62744.55972617 -61120.45937960 entropy T*S EENTRO = -0.01529273 eigenvalues EBANDS = -2322.72818147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.65472484 eV energy without entropy = -404.63943211 energy(sigma->0) = -404.64962726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12555 total energy-change (2. order) :-0.2828147E+01 (-0.7707256E-01) number of electron 674.0000009 magnetization 21.4121678 augmentation part 200.0093661 magnetization 14.4869721 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.150797 electrons x Angstroem Tr[quadrupol] -14420.231810 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000665 eV added-field ion interaction -4.417173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50732E+00 rms(broyden)= 0.50731E+00 rms(prec ) = 0.53252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9467 5.8911 2.2991 1.6885 1.6885 0.7533 0.7533 0.7187 0.7187 0.5699 0.5699 0.3886 0.3886 0.1232 0.2971 0.2971 0.2286 0.2229 0.1907 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.23445388 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403181.57060957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.51128893 PAW double counting = 62696.62136149 -61072.60936923 entropy T*S EENTRO = -0.02628249 eigenvalues EBANDS = -2296.86047822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.48287216 eV energy without entropy = -407.45658967 energy(sigma->0) = -407.47411133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12664 total energy-change (2. order) :-0.1748363E+01 (-0.7973951E-01) number of electron 674.0000009 magnetization 20.2610021 augmentation part 200.0090360 magnetization 15.5607193 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.361020 electrons x Angstroem Tr[quadrupol] -14422.196891 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003813 eV added-field ion interaction -11.652214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56506E+00 rms(broyden)= 0.56505E+00 rms(prec ) = 0.60591E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8994 5.8506 2.2963 1.6852 1.6852 0.7519 0.7519 0.7210 0.7210 0.5700 0.5700 0.3915 0.3915 0.1232 0.2973 0.2973 0.2305 0.2232 0.1907 0.1992 0.0401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.99626536 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403205.13636788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.15540033 PAW double counting = 62623.23494446 -60999.30254938 entropy T*S EENTRO = -0.02630330 eigenvalues EBANDS = -2266.36938806 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.23123542 eV energy without entropy = -409.20493212 energy(sigma->0) = -409.22246765 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10453 total energy-change (2. order) :-0.2297831E+00 (-0.4982596E-02) number of electron 674.0000009 magnetization 21.2396397 augmentation part 199.9955975 magnetization 17.0946002 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.406900 electrons x Angstroem Tr[quadrupol] -14422.683873 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004844 eV added-field ion interaction -13.133045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55069E+00 rms(broyden)= 0.55069E+00 rms(prec ) = 0.58948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8877 5.6476 2.2825 1.6664 1.6664 0.6440 0.7622 0.7622 0.7385 0.7385 0.5706 0.5706 0.4131 0.4131 0.1232 0.3000 0.2935 0.2443 0.2443 0.1907 0.2017 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.51440384 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403211.51487918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.97816339 PAW double counting = 62606.93957721 -60983.00247130 entropy T*S EENTRO = -0.02377769 eigenvalues EBANDS = -2258.56879784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.46101852 eV energy without entropy = -409.43724082 energy(sigma->0) = -409.45309262 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10273 total energy-change (2. order) : 0.1462319E+00 (-0.1887460E-02) number of electron 674.0000009 magnetization 23.7858858 augmentation part 200.0138469 magnetization 19.1238714 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.376887 electrons x Angstroem Tr[quadrupol] -14422.248164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004156 eV added-field ion interaction -12.164329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55365E+00 rms(broyden)= 0.55365E+00 rms(prec ) = 0.60067E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9362 5.6191 1.9707 2.3098 1.6603 1.6603 0.8567 0.8567 0.7070 0.7070 0.5708 0.5708 0.4913 0.4913 0.1232 0.3336 0.3067 0.3067 0.2593 0.2354 0.1906 0.2013 0.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.48380749 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403205.21758277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.08512961 PAW double counting = 62621.29552613 -60997.41853952 entropy T*S EENTRO = -0.02571175 eigenvalues EBANDS = -2265.73417889 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.31478664 eV energy without entropy = -409.28907489 energy(sigma->0) = -409.30621606 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11742 total energy-change (2. order) : 0.3163664E+00 (-0.8315995E-02) number of electron 674.0000009 magnetization 28.3274473 augmentation part 200.0331859 magnetization 22.1744726 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.323409 electrons x Angstroem Tr[quadrupol] -14421.595556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003060 eV added-field ion interaction -9.473355 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50791E+00 rms(broyden)= 0.50790E+00 rms(prec ) = 0.54682E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0464 6.1115 4.1773 2.3304 1.6688 1.6688 0.9751 0.9751 0.5723 0.5723 0.6691 0.6691 0.5818 0.5818 0.1232 0.3994 0.3441 0.3012 0.3012 0.2497 0.2363 0.1906 0.2011 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.17587732 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403196.89993527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.44179020 PAW double counting = 62640.36974538 -61016.46574914 entropy T*S EENTRO = -0.02858382 eigenvalues EBANDS = -2276.80832798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.99842027 eV energy without entropy = -408.96983644 energy(sigma->0) = -408.98889233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14027 total energy-change (2. order) : 0.1004882E+00 (-0.2381344E-01) number of electron 674.0000009 magnetization 32.0661236 augmentation part 200.0382256 magnetization 23.4655356 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.249143 electrons x Angstroem Tr[quadrupol] -14421.008582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001816 eV added-field ion interaction -7.297939 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49670E+00 rms(broyden)= 0.49668E+00 rms(prec ) = 0.50550E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1144 6.3836 6.1171 2.3711 1.6463 1.6463 1.0259 1.0259 0.5721 0.5721 0.6536 0.6536 0.6216 0.6216 0.4526 0.1232 0.3687 0.3005 0.3005 0.2499 0.2499 0.2297 0.1906 0.2011 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.35253802 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403194.80880408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.98570731 PAW double counting = 62651.69395066 -61027.60151635 entropy T*S EENTRO = -0.01153479 eigenvalues EBANDS = -2281.72503594 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.89793211 eV energy without entropy = -408.88639732 energy(sigma->0) = -408.89408718 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12373 total energy-change (2. order) : 0.2199399E+00 (-0.9702037E-02) number of electron 674.0000009 magnetization 28.3946177 augmentation part 200.0289561 magnetization 18.6494957 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.190244 electrons x Angstroem Tr[quadrupol] -14420.332548 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001059 eV added-field ion interaction -5.572675 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61056E+00 rms(broyden)= 0.61056E+00 rms(prec ) = 0.62252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0353 6.5948 4.7555 2.3252 1.6788 1.6788 1.0184 1.0184 0.5722 0.5722 0.6319 0.6319 0.6355 0.6355 0.4690 0.2805 0.1232 0.3616 0.3012 0.3012 0.2569 0.2477 0.2323 0.1906 0.2011 0.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.07855857 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403188.25668340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.56568070 PAW double counting = 62672.46702528 -61048.36002783 entropy T*S EENTRO = -0.00867336 eigenvalues EBANDS = -2290.38063528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.67799226 eV energy without entropy = -408.66931890 energy(sigma->0) = -408.67510114 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11343 total energy-change (2. order) :-0.8901788E+00 (-0.6574309E-02) number of electron 674.0000009 magnetization 17.8273057 augmentation part 200.0282857 magnetization 9.1053283 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.265954 electrons x Angstroem Tr[quadrupol] -14421.359160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002069 eV added-field ion interaction -7.790365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54226E+00 rms(broyden)= 0.54226E+00 rms(prec ) = 0.55864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0860 9.5316 1.9662 1.9662 2.2135 1.8064 1.8064 1.0342 1.0342 0.5718 0.5718 0.6626 0.6626 0.6389 0.5659 0.5659 0.1232 0.3692 0.3040 0.3040 0.2940 0.2501 0.2348 0.1907 0.2012 0.1998 0.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.85985787 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403200.26613840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.46952651 PAW double counting = 62647.93596681 -61023.84702299 entropy T*S EENTRO = -0.01120640 eigenvalues EBANDS = -2275.92591750 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.56817106 eV energy without entropy = -409.55696466 energy(sigma->0) = -409.56443559 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15162 total energy-change (2. order) :-0.1149501E+01 (-0.6788703E-01) number of electron 674.0000009 magnetization 10.2221635 augmentation part 199.9807949 magnetization 6.2797441 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.545882 electrons x Angstroem Tr[quadrupol] -14425.286865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008718 eV added-field ion interaction -14.361366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63669E+00 rms(broyden)= 0.63666E+00 rms(prec ) = 0.66540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2383 13.3513 2.3074 2.3074 2.1592 1.9229 1.9229 1.0647 1.0647 0.7018 0.7018 0.5715 0.5715 0.5862 0.5862 0.4988 0.4988 0.1232 0.3629 0.2997 0.2984 0.2984 0.2478 0.2361 0.1672 0.2010 0.1906 0.1927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.28220896 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403245.91216511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.10619516 PAW double counting = 62574.09605487 -60950.18543590 entropy T*S EENTRO = -0.02263064 eigenvalues EBANDS = -2223.29866208 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.71767171 eV energy without entropy = -410.69504107 energy(sigma->0) = -410.71012816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13823 total energy-change (2. order) :-0.1256256E+01 (-0.2538921E-01) number of electron 674.0000009 magnetization 5.5905404 augmentation part 199.9439696 magnetization 4.1920872 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.684421 electrons x Angstroem Tr[quadrupol] -14427.138419 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013704 eV added-field ion interaction -22.090259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53293E+00 rms(broyden)= 0.53292E+00 rms(prec ) = 0.55504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2551 14.7984 2.3126 2.3126 2.1635 1.9426 1.9426 1.0683 1.0683 0.7072 0.7072 0.5714 0.5714 0.5807 0.5807 0.5041 0.5041 0.1232 0.3625 0.3026 0.3026 0.2982 0.2452 0.2377 0.1906 0.2003 0.1975 0.1670 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.54832894 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403262.81205933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70101038 PAW double counting = 62530.84764471 -60907.16918781 entropy T*S EENTRO = 0.01251593 eigenvalues EBANDS = -2198.31894310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.97392723 eV energy without entropy = -411.98644316 energy(sigma->0) = -411.97809921 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11602 total energy-change (2. order) :-0.6874555E+00 (-0.7049735E-02) number of electron 674.0000009 magnetization 5.5774764 augmentation part 199.9664866 magnetization 4.6656783 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.728004 electrons x Angstroem Tr[quadrupol] -14427.013368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015505 eV added-field ion interaction -45.217953 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36530E+00 rms(broyden)= 0.36530E+00 rms(prec ) = 0.39345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2154 14.7908 2.3101 2.3101 2.1655 1.9444 1.9444 1.0667 1.0667 0.7035 0.7035 0.5714 0.5714 0.5802 0.5802 0.5033 0.5033 0.1232 0.3632 0.3006 0.3006 0.2987 0.2466 0.2367 0.2010 0.1906 0.1929 0.1672 0.1545 0.1545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.41883390 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403268.94630011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.90950810 PAW double counting = 62499.78045237 -60876.25206647 entropy T*S EENTRO = 0.01189558 eigenvalues EBANDS = -2168.80046909 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.66138269 eV energy without entropy = -412.67327827 energy(sigma->0) = -412.66534788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10403 total energy-change (2. order) :-0.5867867E-01 (-0.4464106E-03) number of electron 674.0000009 magnetization 6.3366038 augmentation part 199.9707543 magnetization 5.4357679 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.717710 electrons x Angstroem Tr[quadrupol] -14426.406134 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015070 eV added-field ion interaction -55.285459 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35378E+00 rms(broyden)= 0.35378E+00 rms(prec ) = 0.38372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2499 15.2227 2.4952 2.4952 2.0366 2.0032 2.0032 1.0573 1.0573 0.7487 0.7487 0.5718 0.5718 0.6645 0.6645 0.6299 0.6299 0.5127 0.5127 0.1232 0.3660 0.3023 0.3001 0.3001 0.2480 0.2457 0.2351 0.2011 0.1671 0.1906 0.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.35176415 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403267.10030059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.83914530 PAW double counting = 62500.29202328 -60876.80828070 entropy T*S EENTRO = 0.01148280 eigenvalues EBANDS = -2160.52265865 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72006136 eV energy without entropy = -412.73154416 energy(sigma->0) = -412.72388896 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11690 total energy-change (2. order) :-0.1385258E+00 (-0.1852893E-02) number of electron 674.0000009 magnetization 4.5912677 augmentation part 200.0120541 magnetization 3.6428207 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.703815 electrons x Angstroem Tr[quadrupol] -14425.600964 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014492 eV added-field ion interaction -58.415026 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33691E+00 rms(broyden)= 0.33691E+00 rms(prec ) = 0.35065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3254 17.9462 2.5233 2.5233 2.1355 2.1355 1.7777 1.1162 1.1162 0.9703 0.9703 0.7194 0.7194 0.5718 0.5718 0.5849 0.5849 0.5111 0.5111 0.1232 0.3638 0.3174 0.2994 0.2994 0.2658 0.2489 0.2354 0.1672 0.2012 0.1906 0.1911 0.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.22277462 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403249.13340405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.57885789 PAW double counting = 62520.71311019 -60897.68409224 entropy T*S EENTRO = 0.01411021 eigenvalues EBANDS = -2174.78670679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.85858712 eV energy without entropy = -412.87269733 energy(sigma->0) = -412.86329052 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13337 total energy-change (2. order) :-0.4072783E+00 (-0.4719760E-02) number of electron 674.0000009 magnetization 1.3539977 augmentation part 200.0989649 magnetization 0.6397039 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.717139 electrons x Angstroem Tr[quadrupol] -14425.060257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015046 eV added-field ion interaction -59.520886 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21812E+00 rms(broyden)= 0.21811E+00 rms(prec ) = 0.23835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4103 21.4387 2.2425 2.2425 2.1906 2.1906 1.9294 1.3835 1.3835 0.9521 0.9521 0.5716 0.5716 0.6493 0.6493 0.5839 0.5839 0.5515 0.5515 0.4437 0.3713 0.1232 0.3015 0.3015 0.2942 0.2651 0.2469 0.2359 0.2011 0.1906 0.1916 0.1671 0.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.11636037 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403218.93063151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.88254591 PAW double counting = 62537.82151445 -60915.67254316 entropy T*S EENTRO = 0.00661776 eigenvalues EBANDS = -2202.70649231 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.26586544 eV energy without entropy = -413.27248319 energy(sigma->0) = -413.26807136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12584 total energy-change (2. order) :-0.1177873E+00 (-0.3241439E-02) number of electron 674.0000009 magnetization 0.6290367 augmentation part 200.1119089 magnetization 0.5565638 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.731331 electrons x Angstroem Tr[quadrupol] -14425.725674 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015647 eV added-field ion interaction -58.516742 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18315E+00 rms(broyden)= 0.18314E+00 rms(prec ) = 0.20166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4218 22.3891 2.4491 2.4491 2.1270 2.1270 1.5796 1.5796 1.6023 0.9772 0.9772 0.6838 0.6838 0.5716 0.5716 0.5814 0.5814 0.5742 0.4876 0.4876 0.1232 0.3754 0.3754 0.3096 0.2966 0.2966 0.2546 0.2489 0.2357 0.2011 0.1906 0.1913 0.1671 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1295.11990325 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403216.55488605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.67935968 PAW double counting = 62519.13170511 -60897.04075819 entropy T*S EENTRO = -0.00032372 eigenvalues EBANDS = -2205.93541591 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.38365277 eV energy without entropy = -413.38332906 energy(sigma->0) = -413.38354487 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10662 total energy-change (2. order) :-0.1263292E+00 (-0.7120920E-03) number of electron 674.0000009 magnetization 0.8007675 augmentation part 200.1290446 magnetization 0.9195189 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.698076 electrons x Angstroem Tr[quadrupol] -14425.702616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014257 eV added-field ion interaction -49.607429 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16997E+00 rms(broyden)= 0.16997E+00 rms(prec ) = 0.19936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4191 22.6337 2.7231 2.7231 2.0900 2.0900 1.6540 1.6540 1.4232 1.0260 1.0260 0.7174 0.7174 0.5719 0.5719 0.5991 0.5991 0.5601 0.5154 0.4623 0.4623 0.1232 0.3875 0.3564 0.3010 0.3010 0.2972 0.2581 0.2470 0.2359 0.2011 0.1906 0.1914 0.1671 0.1730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.03060727 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403201.04455212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.46264596 PAW double counting = 62539.21585452 -60917.40607294 entropy T*S EENTRO = -0.00006233 eigenvalues EBANDS = -2229.98516541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.50998200 eV energy without entropy = -413.50991967 energy(sigma->0) = -413.50996122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10889 total energy-change (2. order) :-0.7395887E-01 (-0.7250622E-03) number of electron 674.0000009 magnetization 1.1076308 augmentation part 200.1422573 magnetization 1.2011725 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.639535 electrons x Angstroem Tr[quadrupol] -14425.064690 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011966 eV added-field ion interaction -43.539211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13679E+00 rms(broyden)= 0.13679E+00 rms(prec ) = 0.16631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4101 22.8138 2.8394 2.8394 2.0897 2.0897 1.7018 1.7018 1.3507 1.0961 1.0961 0.7506 0.7506 0.5721 0.5721 0.6062 0.6062 0.5623 0.5623 0.5136 0.5136 0.4151 0.1232 0.3742 0.3016 0.3002 0.3002 0.2667 0.2460 0.2360 0.2406 0.2011 0.1906 0.1914 0.1671 0.1727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.10111599 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403178.68109598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.28232614 PAW double counting = 62566.98193922 -60945.44305860 entropy T*S EENTRO = -0.00080449 eigenvalues EBANDS = -2258.04112621 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.58394087 eV energy without entropy = -413.58313638 energy(sigma->0) = -413.58367271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11140 total energy-change (2. order) :-0.9044211E-01 (-0.6983133E-03) number of electron 674.0000009 magnetization 1.4370534 augmentation part 200.1506968 magnetization 1.4587289 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.587091 electrons x Angstroem Tr[quadrupol] -14424.391648 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010084 eV added-field ion interaction -38.217170 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11180E+00 rms(broyden)= 0.11179E+00 rms(prec ) = 0.13697E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3884 22.8568 2.8294 2.8294 2.0903 2.0903 1.7296 1.7296 1.3283 1.1822 1.1822 0.7556 0.7556 0.5720 0.5720 0.6408 0.6408 0.5222 0.5222 0.5617 0.5283 0.5026 0.1232 0.3699 0.3287 0.3057 0.2942 0.2942 0.2547 0.2479 0.2358 0.2011 0.1671 0.1906 0.1913 0.1729 0.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.42503932 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403157.29022988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.10312998 PAW double counting = 62579.61760067 -60958.18822629 entropy T*S EENTRO = -0.00144972 eigenvalues EBANDS = -2284.55701011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.67438298 eV energy without entropy = -413.67293326 energy(sigma->0) = -413.67389974 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11179 total energy-change (2. order) :-0.5671822E-01 (-0.6318801E-03) number of electron 674.0000009 magnetization 1.5475622 augmentation part 200.1603919 magnetization 1.4837421 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.532538 electrons x Angstroem Tr[quadrupol] -14423.572775 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008297 eV added-field ion interaction -33.077088 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82592E-01 rms(broyden)= 0.82590E-01 rms(prec ) = 0.99553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 22.8424 2.8034 2.8034 2.0848 2.0848 1.7003 1.7003 1.4203 1.2415 1.2415 0.7585 0.7585 0.6895 0.6895 0.5719 0.5719 0.6360 0.5255 0.5255 0.5061 0.5061 0.4349 0.1232 0.3782 0.3143 0.3000 0.3000 0.2897 0.2546 0.2472 0.2358 0.2011 0.1906 0.1914 0.1671 0.1732 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.56690785 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403133.33889376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.95334152 PAW double counting = 62581.48588760 -60960.07099195 entropy T*S EENTRO = -0.00207779 eigenvalues EBANDS = -2313.54203771 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.73110120 eV energy without entropy = -413.72902340 energy(sigma->0) = -413.73040860 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10740 total energy-change (2. order) :-0.6309071E-01 (-0.3404520E-03) number of electron 674.0000009 magnetization 1.5652421 augmentation part 200.1664062 magnetization 1.4595934 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.495929 electrons x Angstroem Tr[quadrupol] -14422.992290 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007195 eV added-field ion interaction -29.323589 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73143E-01 rms(broyden)= 0.73142E-01 rms(prec ) = 0.85598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 22.7743 3.0142 3.0142 2.0864 2.0864 2.0636 1.6669 1.6669 1.0702 0.9957 0.9957 0.7563 0.7563 0.5719 0.5719 0.7098 0.7098 0.6137 0.6137 0.5281 0.5281 0.5060 0.1232 0.3666 0.3499 0.3036 0.2969 0.2969 0.2628 0.2358 0.2475 0.2522 0.2011 0.1906 0.1914 0.1730 0.1671 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.32150790 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403116.72733237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.83759426 PAW double counting = 62578.00597301 -60956.53983571 entropy T*S EENTRO = -0.00193940 eigenvalues EBANDS = -2333.90692265 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.79419191 eV energy without entropy = -413.79225252 energy(sigma->0) = -413.79354545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12556 total energy-change (2. order) :-0.1105605E+00 (-0.1199651E-02) number of electron 674.0000009 magnetization 1.5121699 augmentation part 200.1803589 magnetization 1.3575318 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.403846 electrons x Angstroem Tr[quadrupol] -14421.464000 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004771 eV added-field ion interaction -22.673911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58040E-01 rms(broyden)= 0.58038E-01 rms(prec ) = 0.61941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 22.6860 3.2942 3.2942 2.4352 2.0953 2.0953 1.6552 1.6552 1.2405 1.0905 1.0905 0.7511 0.7511 0.7604 0.5719 0.5719 0.6398 0.6398 0.6092 0.6092 0.5242 0.5242 0.1232 0.4047 0.3861 0.3270 0.3021 0.2976 0.2976 0.2596 0.2358 0.2475 0.2450 0.2011 0.1906 0.1914 0.1671 0.1729 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.97361035 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403076.79592670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.60403454 PAW double counting = 62579.64618154 -60958.12998480 entropy T*S EENTRO = -0.00188699 eigenvalues EBANDS = -2380.41754336 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.90475237 eV energy without entropy = -413.90286538 energy(sigma->0) = -413.90412337 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12642 total energy-change (2. order) :-0.1052563E+00 (-0.1188975E-02) number of electron 674.0000009 magnetization 1.0637293 augmentation part 200.1955339 magnetization 0.8724047 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.311820 electrons x Angstroem Tr[quadrupol] -14419.866221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002845 eV added-field ion interaction -16.576752 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56622E-01 rms(broyden)= 0.56619E-01 rms(prec ) = 0.58596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 22.7366 3.2969 3.2969 3.2412 2.1126 2.1126 1.6421 1.6421 1.2532 1.2532 1.0732 1.0732 0.7524 0.7524 0.5719 0.5719 0.6449 0.6449 0.6148 0.6148 0.5154 0.5154 0.4942 0.1232 0.3789 0.3789 0.3180 0.3001 0.2968 0.2968 0.2582 0.2358 0.2483 0.2437 0.2011 0.1906 0.1914 0.1671 0.1730 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.07269636 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403036.68496451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38800492 PAW double counting = 62586.47899635 -60964.95342488 entropy T*S EENTRO = -0.00172718 eigenvalues EBANDS = -2426.52635274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01000865 eV energy without entropy = -414.00828146 energy(sigma->0) = -414.00943292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12039 total energy-change (2. order) :-0.1271558E+00 (-0.8665512E-03) number of electron 674.0000009 magnetization 0.4979787 augmentation part 200.2049911 magnetization 0.3514046 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.250412 electrons x Angstroem Tr[quadrupol] -14418.623736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001835 eV added-field ion interaction -12.565102 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41038E-01 rms(broyden)= 0.41036E-01 rms(prec ) = 0.42851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4346 22.9425 6.0562 2.7329 2.7329 2.1222 2.1222 1.9430 1.6696 1.6696 1.2330 1.0550 1.0550 0.7462 0.7462 0.5719 0.5719 0.6447 0.6447 0.6748 0.6748 0.5766 0.5192 0.5192 0.4676 0.1232 0.3709 0.3512 0.3115 0.3011 0.2979 0.2979 0.2582 0.2358 0.2479 0.2432 0.2011 0.1906 0.1914 0.1671 0.1730 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.08535630 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403006.47284027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20012030 PAW double counting = 62588.80775001 -60967.23454325 entropy T*S EENTRO = -0.00168616 eigenvalues EBANDS = -2460.73808444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.13716448 eV energy without entropy = -414.13547832 energy(sigma->0) = -414.13660242 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11810 total energy-change (2. order) :-0.9458045E-01 (-0.6858560E-03) number of electron 674.0000009 magnetization 0.1396780 augmentation part 200.2156243 magnetization 0.0801486 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.216726 electrons x Angstroem Tr[quadrupol] -14417.817255 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001374 eV added-field ion interaction -9.581535 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34088E-01 rms(broyden)= 0.34087E-01 rms(prec ) = 0.36875E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4777 23.0682 8.3169 2.7358 2.7358 2.3110 2.1190 2.1190 1.6545 1.6545 1.0741 1.0741 1.0321 1.0321 0.7491 0.7491 0.5719 0.5719 0.6355 0.6355 0.6624 0.5167 0.5167 0.5381 0.5381 0.1232 0.3747 0.3747 0.3263 0.3022 0.2985 0.2985 0.2811 0.2572 0.2358 0.2481 0.2430 0.2011 0.1906 0.1914 0.1730 0.1671 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.06938340 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -402986.04639202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.06256587 PAW double counting = 62594.26013394 -60972.73392346 entropy T*S EENTRO = -0.00194581 eigenvalues EBANDS = -2484.05832989 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.23174493 eV energy without entropy = -414.22979912 energy(sigma->0) = -414.23109632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11683 total energy-change (2. order) :-0.9245951E-01 (-0.6057184E-03) number of electron 674.0000009 magnetization 0.1220786 augmentation part 200.2258656 magnetization 0.1201058 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.193400 electrons x Angstroem Tr[quadrupol] -14417.143133 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001094 eV added-field ion interaction -7.973271 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34865E-01 rms(broyden)= 0.34864E-01 rms(prec ) = 0.40725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4879 22.9829 9.3636 2.8288 2.8288 2.1178 2.1178 2.3191 1.6540 1.6540 1.1788 1.1788 1.0613 1.0613 0.7514 0.7514 0.5719 0.5719 0.6434 0.6434 0.6435 0.5805 0.5805 0.5187 0.5187 0.4500 0.1232 0.3713 0.3713 0.3161 0.3018 0.2967 0.2967 0.2599 0.2358 0.2549 0.2481 0.2428 0.2011 0.1906 0.1914 0.1730 0.1671 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.67792684 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -402970.31281398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93646967 PAW double counting = 62602.90041272 -60981.47276492 entropy T*S EENTRO = -0.00195700 eigenvalues EBANDS = -2501.26824083 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.32420444 eV energy without entropy = -414.32224744 energy(sigma->0) = -414.32355211 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10735 total energy-change (2. order) :-0.3075547E-01 (-0.1120149E-03) number of electron 674.0000009 magnetization 0.1344179 augmentation part 200.2229861 magnetization 0.1373560 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.201194 electrons x Angstroem Tr[quadrupol] -14417.145336 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001184 eV added-field ion interaction -7.694268 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28516E-01 rms(broyden)= 0.28516E-01 rms(prec ) = 0.33975E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4852 22.8737 9.8313 2.8875 2.8875 2.1192 2.1192 2.3123 1.6708 1.6708 1.3404 1.3404 1.0694 1.0694 0.7514 0.7514 0.5719 0.5719 0.6510 0.6510 0.6536 0.6536 0.6005 0.5184 0.5184 0.4886 0.1232 0.3843 0.3843 0.3466 0.3133 0.3012 0.2972 0.2972 0.2600 0.2358 0.2483 0.2502 0.2425 0.2011 0.1906 0.1914 0.1730 0.1671 0.1662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.95684001 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -402971.06060521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92052455 PAW double counting = 62605.25963553 -60983.84316949 entropy T*S EENTRO = -0.00196889 eigenvalues EBANDS = -2500.80297945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.35495991 eV energy without entropy = -414.35299101 energy(sigma->0) = -414.35430361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11151 total energy-change (2. order) :-0.1393022E-01 (-0.1436152E-03) number of electron 674.0000009 magnetization 0.0436025 augmentation part 200.2140805 magnetization 0.0462837 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.224621 electrons x Angstroem Tr[quadrupol] -14417.344371 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001476 eV added-field ion interaction -8.590188 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16505E-01 rms(broyden)= 0.16504E-01 rms(prec ) = 0.19145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5078 23.1882 8.8697 2.1121 2.1121 2.8203 2.1328 2.1328 1.7385 1.6051 1.6051 0.7325 0.7325 0.8254 0.8254 0.5424 0.5424 0.5752 0.5752 0.6120 0.6120 0.5390 0.4550 0.3733 0.3733 0.1475 0.3217 0.3056 0.2924 0.2924 0.1721 0.1682 0.1663 0.2010 0.1907 0.1914 0.2572 0.2477 0.2477 0.2422 0.2363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.06062876 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -402978.11434010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94727064 PAW double counting = 62603.94247532 -60982.48966917 entropy T*S EENTRO = -0.00181984 eigenvalues EBANDS = -2492.93019878 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.36889012 eV energy without entropy = -414.36707028 energy(sigma->0) = -414.36828351 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11697 total energy-change (2. order) : 0.6137817E-02 (-0.1788277E-03) number of electron 674.0000009 magnetization -0.0000498 augmentation part 200.2017835 magnetization 0.0190711 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.263680 electrons x Angstroem Tr[quadrupol] -14417.739500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002034 eV added-field ion interaction -10.870662 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93744E-02 rms(broyden)= 0.93702E-02 rms(prec ) = 0.10669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5122 23.0671 9.7695 2.1197 2.1197 2.8259 2.3145 2.3145 1.6984 1.5943 1.5943 0.8653 0.8653 0.7312 0.7312 0.5516 0.5516 0.6255 0.6255 0.5810 0.5810 0.5040 0.5040 0.4619 0.3854 0.1381 0.3654 0.3169 0.2954 0.2954 0.2879 0.1724 0.1677 0.1663 0.2009 0.1907 0.1914 0.2580 0.2363 0.2424 0.2454 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.77959690 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -402990.91323276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00753722 PAW double counting = 62596.04175024 -60974.50615943 entropy T*S EENTRO = -0.00173341 eigenvalues EBANDS = -2477.98727413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.36275231 eV energy without entropy = -414.36101889 energy(sigma->0) = -414.36217450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10554 total energy-change (2. order) :-0.2517430E-01 (-0.3596803E-04) number of electron 674.0000009 magnetization -0.0102615 augmentation part 200.1982409 magnetization 0.0126360 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.269808 electrons x Angstroem Tr[quadrupol] -14417.763318 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002130 eV added-field ion interaction -11.123314 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68985E-02 rms(broyden)= 0.68977E-02 rms(prec ) = 0.80468E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5268 22.9456 11.0261 2.1186 2.1186 2.8261 2.3832 2.3832 1.7099 1.5827 1.5827 0.9905 0.9905 0.7349 0.7349 0.6968 0.6968 0.5470 0.5470 0.5655 0.5655 0.5722 0.5722 0.4944 0.1390 0.3769 0.3769 0.3429 0.1724 0.1678 0.1663 0.2009 0.1907 0.1914 0.3157 0.2948 0.2948 0.2811 0.2574 0.2363 0.2420 0.2459 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.52684852 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -402992.16030831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.98749553 PAW double counting = 62596.29735175 -60974.76110396 entropy T*S EENTRO = -0.00178868 eigenvalues EBANDS = -2476.49318452 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.38792660 eV energy without entropy = -414.38613793 energy(sigma->0) = -414.38733038 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10792 total energy-change (2. order) :-0.4165105E-01 (-0.4767924E-04) number of electron 674.0000009 magnetization -0.0066835 augmentation part 200.1961313 magnetization 0.0112486 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.278740 electrons x Angstroem Tr[quadrupol] -14417.795476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002273 eV added-field ion interaction -11.491523 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61863E-02 rms(broyden)= 0.61858E-02 rms(prec ) = 0.72389E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5229 22.9246 11.4571 2.8379 2.1189 2.1189 2.4033 2.4033 1.8309 1.5788 1.5788 1.1064 1.1064 0.7323 0.7323 0.7421 0.7421 0.5484 0.5484 0.5722 0.5722 0.5685 0.5584 0.5584 0.4255 0.3831 0.3707 0.1428 0.3344 0.3106 0.2937 0.2937 0.1722 0.1679 0.1663 0.2009 0.1907 0.1914 0.2728 0.2575 0.2363 0.2421 0.2450 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.15849682 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -402993.45170879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.94934025 PAW double counting = 62596.14672590 -60974.61649750 entropy T*S EENTRO = -0.00183084 eigenvalues EBANDS = -2474.83086654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.42957765 eV energy without entropy = -414.42774681 energy(sigma->0) = -414.42896737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9982 total energy-change (2. order) :-0.2315546E-01 (-0.1804665E-04) number of electron 674.0000009 magnetization -0.0126076 augmentation part 200.1964908 magnetization 0.0005741 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.285990 electrons x Angstroem Tr[quadrupol] -14417.831412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002393 eV added-field ion interaction -11.790418 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54642E-02 rms(broyden)= 0.54638E-02 rms(prec ) = 0.70708E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5268 22.9173 11.7084 2.9466 2.1190 2.1190 2.5249 2.5249 2.1943 1.5885 1.5885 1.1996 1.1996 0.7340 0.7340 0.7703 0.7703 0.5494 0.5494 0.5781 0.5781 0.5991 0.5991 0.5609 0.4655 0.3839 0.3839 0.1495 0.3584 0.1683 0.1663 0.1718 0.3176 0.2928 0.2928 0.2968 0.2009 0.1913 0.1907 0.2670 0.2571 0.2368 0.2420 0.2449 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.85948164 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -402994.55311959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.92827643 PAW double counting = 62594.82458746 -60973.29387358 entropy T*S EENTRO = -0.00183186 eigenvalues EBANDS = -2473.43301667 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.45273311 eV energy without entropy = -414.45090125 energy(sigma->0) = -414.45212249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10512 total energy-change (2. order) :-0.1917954E-01 (-0.2100360E-04) number of electron 674.0000009 magnetization 0.0065604 augmentation part 200.1967608 magnetization 0.0174170 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.298684 electrons x Angstroem Tr[quadrupol] -14417.888696 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002610 eV added-field ion interaction -13.204929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52885E-02 rms(broyden)= 0.52880E-02 rms(prec ) = 0.71745E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4434 18.9719 11.1268 2.6950 2.6950 1.7757 1.7757 1.8861 1.7667 1.4392 1.4392 1.0591 1.0591 0.6106 0.6106 0.6405 0.6405 0.6061 0.6061 0.4997 0.4997 0.4818 0.1295 0.3820 0.3578 0.3578 0.1678 0.1662 0.1727 0.3416 0.3166 0.1914 0.2005 0.2985 0.2874 0.2287 0.2636 0.2533 0.2479 0.2416 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.44475323 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -402997.25720322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91454725 PAW double counting = 62592.87184173 -60971.34159434 entropy T*S EENTRO = -0.00184823 eigenvalues EBANDS = -2469.31917213 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47191265 eV energy without entropy = -414.47006442 energy(sigma->0) = -414.47129657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8641 total energy-change (2. order) :-0.3978565E-02 (-0.4376244E-05) number of electron 674.0000009 magnetization -0.0107198 augmentation part 200.1971070 magnetization -0.0054214 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.301507 electrons x Angstroem Tr[quadrupol] -14417.775683 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002660 eV added-field ion interaction -16.028505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36550E-02 rms(broyden)= 0.36548E-02 rms(prec ) = 0.48636E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4486 19.0137 11.5110 3.0189 2.6525 1.8017 1.8017 1.9287 1.7768 1.5192 1.5192 1.3352 0.9151 0.6028 0.6028 0.7331 0.7331 0.6132 0.6132 0.5081 0.4838 0.4838 0.4499 0.1220 0.3718 0.3479 0.3479 0.1675 0.1662 0.1727 0.3287 0.1914 0.2004 0.2993 0.3097 0.2780 0.2287 0.2554 0.2532 0.2480 0.2417 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.62112790 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -402997.91994209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91309588 PAW double counting = 62592.54989571 -60971.01987196 entropy T*S EENTRO = -0.00183415 eigenvalues EBANDS = -2465.83512555 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47589122 eV energy without entropy = -414.47405706 energy(sigma->0) = -414.47527983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8303 total energy-change (2. order) :-0.3393123E-02 (-0.4513505E-05) number of electron 674.0000009 magnetization -0.0459892 augmentation part 200.1963350 magnetization -0.0388730 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.308611 electrons x Angstroem Tr[quadrupol] -14417.715058 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002786 eV added-field ion interaction -19.168481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22851E-02 rms(broyden)= 0.22847E-02 rms(prec ) = 0.27122E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4588 19.4027 11.6688 3.5174 2.5593 1.7726 1.7726 2.0420 1.7605 1.5667 1.4135 1.4135 1.0165 1.0165 0.6085 0.6085 0.6860 0.6860 0.5982 0.5982 0.4935 0.4935 0.4668 0.1183 0.3793 0.3546 0.3470 0.3470 0.1675 0.1662 0.1728 0.3259 0.1914 0.2004 0.3058 0.2962 0.2284 0.2728 0.2548 0.2489 0.2448 0.2422 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.48102488 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -402999.86811781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91420721 PAW double counting = 62592.05439388 -60970.52527664 entropy T*S EENTRO = -0.00183404 eigenvalues EBANDS = -2460.75044486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.47928434 eV energy without entropy = -414.47745030 energy(sigma->0) = -414.47867299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7709 total energy-change (2. order) :-0.1759702E-02 (-0.3101600E-05) number of electron 674.0000009 magnetization -0.0475952 augmentation part 200.1967827 magnetization -0.0348086 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.314780 electrons x Angstroem Tr[quadrupol] -14417.733046 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002899 eV added-field ion interaction -20.490861 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28898E-02 rms(broyden)= 0.28896E-02 rms(prec ) = 0.30097E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4646 19.5021 11.8052 3.9844 2.4861 1.7950 1.7950 2.2057 1.7811 1.6983 1.4259 1.4259 1.2642 0.9644 0.5873 0.5873 0.6835 0.6835 0.6027 0.6027 0.5197 0.5197 0.5037 0.4582 0.1232 0.3794 0.1676 0.1662 0.1728 0.3551 0.3506 0.3386 0.1913 0.2003 0.3208 0.3025 0.2965 0.2721 0.2271 0.2549 0.2486 0.2445 0.2424 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.15853283 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403001.38469968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91437066 PAW double counting = 62591.55574048 -60970.02937019 entropy T*S EENTRO = -0.00182788 eigenvalues EBANDS = -2457.91055331 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.48104404 eV energy without entropy = -414.47921616 energy(sigma->0) = -414.48043475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6930 total energy-change (2. order) :-0.8186535E-03 (-0.1493175E-05) number of electron 674.0000009 magnetization -0.0172732 augmentation part 200.1969026 magnetization -0.0048807 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.318190 electrons x Angstroem Tr[quadrupol] -14417.720635 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002962 eV added-field ion interaction -21.662182 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25871E-02 rms(broyden)= 0.25868E-02 rms(prec ) = 0.26454E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4713 19.3279 12.0261 4.5487 1.8756 1.8756 2.3770 2.3165 1.8507 1.6901 1.5759 1.5759 1.3063 0.9052 0.7830 0.7109 0.7109 0.5688 0.5688 0.5974 0.5974 0.5165 0.5165 0.1279 0.4586 0.1677 0.1662 0.1728 0.3830 0.3591 0.3591 0.3502 0.1913 0.2003 0.3276 0.3215 0.3028 0.2951 0.2271 0.2718 0.2550 0.2485 0.2445 0.2424 0.2424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.98714850 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403002.26441577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91482680 PAW double counting = 62591.49419090 -60969.96889954 entropy T*S EENTRO = -0.00182995 eigenvalues EBANDS = -2455.85964670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.48186269 eV energy without entropy = -414.48003275 energy(sigma->0) = -414.48125271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6771 total energy-change (2. order) :-0.3874202E-03 (-0.1219141E-05) number of electron 674.0000009 magnetization -0.0005651 augmentation part 200.1964793 magnetization 0.0052564 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.320321 electrons x Angstroem Tr[quadrupol] -14417.746522 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003002 eV added-field ion interaction -21.807277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11065E-02 rms(broyden)= 0.11060E-02 rms(prec ) = 0.12170E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3758 14.9712 11.7446 3.7436 2.0708 2.0708 1.5264 1.5264 1.8468 1.6248 1.2797 1.2797 0.9155 0.8051 0.5788 0.5788 0.7105 0.7105 0.6682 0.5125 0.5125 0.1121 0.4221 0.3887 0.3887 0.1660 0.1677 0.1729 0.1912 0.3525 0.3272 0.3148 0.3148 0.2211 0.2970 0.2727 0.2581 0.2581 0.2396 0.2455 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.84201382 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403003.01422316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91651786 PAW double counting = 62591.78975533 -60970.26406668 entropy T*S EENTRO = -0.00183957 eigenvalues EBANDS = -2454.96717075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.48225011 eV energy without entropy = -414.48041054 energy(sigma->0) = -414.48163692 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6480 total energy-change (2. order) :-0.1341697E-03 (-0.5788071E-06) number of electron 674.0000009 magnetization 0.0003923 augmentation part 200.1964013 magnetization 0.0018309 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.321145 electrons x Angstroem Tr[quadrupol] -14417.755735 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003017 eV added-field ion interaction -21.863378 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61348E-03 rms(broyden)= 0.61257E-03 rms(prec ) = 0.69970E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3784 14.9621 11.7128 4.1707 2.1636 2.1636 2.1621 1.5235 1.5235 1.6430 1.2690 1.2690 0.9379 0.9379 0.5830 0.5830 0.7500 0.6787 0.6787 0.5209 0.5209 0.1165 0.4386 0.4386 0.1660 0.1729 0.1678 0.1915 0.3842 0.3559 0.3559 0.2172 0.3142 0.3142 0.3135 0.2969 0.2724 0.2580 0.2553 0.2396 0.2456 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.78589704 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403003.30313085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91720836 PAW double counting = 62591.68344780 -60970.15508974 entropy T*S EENTRO = -0.00184590 eigenvalues EBANDS = -2454.62563405 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.48238428 eV energy without entropy = -414.48053838 energy(sigma->0) = -414.48176898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4879 total energy-change (2. order) :-0.1781027E-03 (-0.2728825E-06) number of electron 674.0000009 magnetization 0.0021847 augmentation part 200.1963604 magnetization 0.0029284 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.322683 electrons x Angstroem Tr[quadrupol] -14417.726031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003046 eV added-field ion interaction -22.930869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36958E-03 rms(broyden)= 0.36812E-03 rms(prec ) = 0.43553E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3834 14.8913 11.7853 4.4516 2.2539 2.2539 2.2653 1.5715 1.5715 1.6366 1.5830 1.1299 1.1299 0.9337 0.5848 0.5848 0.7670 0.6734 0.6734 0.6587 0.5130 0.5130 0.1212 0.4298 0.3924 0.3811 0.1660 0.1676 0.1730 0.1915 0.3561 0.2169 0.3341 0.3149 0.3149 0.3076 0.2933 0.2718 0.2578 0.2565 0.2399 0.2456 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.71837779 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403003.77252982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91783621 PAW double counting = 62591.64416039 -60970.11575235 entropy T*S EENTRO = -0.00184332 eigenvalues EBANDS = -2453.08957433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.48256239 eV energy without entropy = -414.48071906 energy(sigma->0) = -414.48194795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5996 total energy-change (2. order) :-0.1636161E-03 (-0.2857178E-06) number of electron 674.0000009 magnetization 0.0026740 augmentation part 200.1963854 magnetization 0.0026765 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.320977 electrons x Angstroem Tr[quadrupol] -14418.465119 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003014 eV added-field ion interaction -8.444443 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19256E-02 rms(broyden)= 0.19252E-02 rms(prec ) = 0.28368E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 15.6909 11.9207 4.4415 2.6818 2.1892 2.1892 1.4970 1.4970 1.7700 1.6339 1.1781 1.1781 0.9836 0.6050 0.6050 0.7701 0.6825 0.6613 0.6613 0.0377 0.4681 0.4681 0.5040 0.5040 0.4299 0.1730 0.1660 0.1671 0.1908 0.3791 0.3546 0.2152 0.3342 0.3121 0.3121 0.3047 0.2937 0.2719 0.2562 0.2562 0.2399 0.2447 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.20483551 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403004.00206134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91799957 PAW double counting = 62591.57845683 -60970.04961803 entropy T*S EENTRO = -0.00183680 eigenvalues EBANDS = -2467.34726479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.48272600 eV energy without entropy = -414.48088920 energy(sigma->0) = -414.48211374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3301 total energy-change (2. order) :-0.2462510E-04 (-0.4511229E-07) number of electron 674.0000009 magnetization 0.0016972 augmentation part 200.1964233 magnetization 0.0013990 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.320262 electrons x Angstroem Tr[quadrupol] -14418.804180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003001 eV added-field ion interaction -1.736813 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16058E-02 rms(broyden)= 0.16055E-02 rms(prec ) = 0.23985E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3924 15.6777 11.9339 4.4307 3.0036 2.1567 2.1567 2.0022 1.5353 1.5353 1.6176 1.2359 1.2359 0.9858 0.5817 0.5817 0.7538 0.7538 0.0435 0.6087 0.6087 0.6126 0.6126 0.5316 0.5316 0.4471 0.1730 0.1660 0.1671 0.1907 0.3819 0.3754 0.3518 0.2153 0.3339 0.3124 0.3124 0.3049 0.2937 0.2718 0.2568 0.2568 0.2399 0.2448 0.2433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.91247883 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403003.98931917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91781755 PAW double counting = 62591.53286594 -60970.00363547 entropy T*S EENTRO = -0.00183739 eigenvalues EBANDS = -2474.06788397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.48275063 eV energy without entropy = -414.48091324 energy(sigma->0) = -414.48213816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2653 total energy-change (2. order) :-0.9872718E-05 (-0.1338409E-07) number of electron 674.0000009 magnetization 0.0016972 augmentation part 200.1964233 magnetization 0.0013990 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 -0.320301 electrons x Angstroem Tr[quadrupol] -14418.998528 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003001 eV added-field ion interaction 2.085622 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.73491342 Ewald energy TEWEN = 353033.26612974 -Hartree energ DENC = -403003.97252352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91765466 PAW double counting = 62591.51931308 -60969.99018784 entropy T*S EENTRO = -0.00183935 eigenvalues EBANDS = -2477.90685399 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.48276050 eV energy without entropy = -414.48092115 energy(sigma->0) = -414.48214738 -------------------------------------------------------------------------------------------------------- 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 -73.7606 2 -73.7496 3 -73.7558 4 -73.7594 5 -73.7637 6 -73.7630 7 -73.7609 8 -73.7663 9 -73.7638 10 -73.7505 11 -73.7580 12 -73.7464 13 -73.7602 14 -73.7512 15 -73.7661 16 -73.7581 17 -74.2702 18 -74.2848 19 -74.2707 20 -74.2734 21 -74.2651 22 -74.2838 23 -74.2738 24 -74.2941 25 -74.2779 26 -74.2716 27 -74.2727 28 -74.2689 29 -74.2829 30 -74.2751 31 -74.2740 32 -74.2867 33 -74.3041 34 -74.2691 35 -74.3011 36 -74.2766 37 -74.2631 38 -74.2603 39 -74.2700 40 -74.2689 41 -74.2801 42 -74.2770 43 -74.2779 44 -74.2771 45 -74.2680 46 -74.2761 47 -74.2926 48 -74.2636 49 -73.8028 50 -73.7298 51 -73.7862 52 -73.7532 53 -73.7898 54 -73.7417 55 -73.7761 56 -73.7635 57 -73.7527 58 -73.7621 59 -73.7555 60 -73.7729 61 -73.7750 62 -73.7907 63 -73.7508 64 -73.7609 65 -38.4311 66 -39.6823 67 -39.8161 68 -40.1729 69 -75.9731 70 -76.0610 71 -77.7396 72 -77.3237 73 -95.2079 E-fermi : -0.1076 XC(G=0): -5.1438 alpha+bet : -5.3807 Fermi energy: -0.1076269934 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.7623 1.00000 2 -22.4882 1.00000 3 -20.7773 1.00000 4 -19.7961 1.00000 5 -10.8108 1.00000 6 -9.7084 1.00000 7 -9.0254 1.00000 8 -8.8709 1.00000 9 -8.3467 1.00000 10 -7.8899 1.00000 11 -7.8720 1.00000 12 -7.8690 1.00000 13 -7.8655 1.00000 14 -7.8641 1.00000 15 -7.8603 1.00000 16 -7.8486 1.00000 17 -7.6716 1.00000 18 -7.2335 1.00000 19 -7.1839 1.00000 20 -6.9392 1.00000 21 -6.9383 1.00000 22 -6.9353 1.00000 23 -6.7987 1.00000 24 -6.7956 1.00000 25 -6.7944 1.00000 26 -6.7908 1.00000 27 -6.7833 1.00000 28 -6.7806 1.00000 29 -6.7770 1.00000 30 -6.7730 1.00000 31 -6.7723 1.00000 32 -6.3879 1.00000 33 -6.3342 1.00000 34 -6.3323 1.00000 35 -6.3166 1.00000 36 -6.0459 1.00000 37 -6.0377 1.00000 38 -6.0350 1.00000 39 -6.0336 1.00000 40 -6.0291 1.00000 41 -6.0269 1.00000 42 -6.0239 1.00000 43 -6.0216 1.00000 44 -6.0201 1.00000 45 -6.0174 1.00000 46 -6.0167 1.00000 47 -6.0157 1.00000 48 -6.0120 1.00000 49 -6.0094 1.00000 50 -6.0083 1.00000 51 -5.9371 1.00000 52 -5.9267 1.00000 53 -5.9226 1.00000 54 -5.8696 1.00000 55 -5.8653 1.00000 56 -5.8635 1.00000 57 -5.8615 1.00000 58 -5.8610 1.00000 59 -5.8566 1.00000 60 -5.7233 1.00000 61 -5.6776 1.00000 62 -5.6703 1.00000 63 -5.6682 1.00000 64 -5.6662 1.00000 65 -5.6612 1.00000 66 -5.5777 1.00000 67 -5.5492 1.00000 68 -5.5425 1.00000 69 -5.5394 1.00000 70 -5.5387 1.00000 71 -5.5356 1.00000 72 -5.5282 1.00000 73 -5.1998 1.00000 74 -5.1966 1.00000 75 -5.1942 1.00000 76 -5.1931 1.00000 77 -5.1906 1.00000 78 -5.1869 1.00000 79 -5.1153 1.00000 80 -5.1139 1.00000 81 -5.0955 1.00000 82 -5.0902 1.00000 83 -5.0452 1.00000 84 -5.0423 1.00000 85 -5.0351 1.00000 86 -5.0316 1.00000 87 -5.0282 1.00000 88 -5.0239 1.00000 89 -4.9964 1.00000 90 -4.9935 1.00000 91 -4.9907 1.00000 92 -4.9871 1.00000 93 -4.9863 1.00000 94 -4.9845 1.00000 95 -4.7174 1.00000 96 -4.6029 1.00000 97 -4.5976 1.00000 98 -4.5836 1.00000 99 -4.5776 1.00000 100 -4.5743 1.00000 101 -4.5640 1.00000 102 -4.5361 1.00000 103 -4.5308 1.00000 104 -4.5282 1.00000 105 -4.5253 1.00000 106 -4.5235 1.00000 107 -4.5200 1.00000 108 -4.5180 1.00000 109 -4.5153 1.00000 110 -4.5138 1.00000 111 -4.5117 1.00000 112 -4.5051 1.00000 113 -4.4699 1.00000 114 -4.3980 1.00000 115 -4.3908 1.00000 116 -4.3859 1.00000 117 -4.3839 1.00000 118 -4.3829 1.00000 119 -4.3761 1.00000 120 -4.2062 1.00000 121 -4.1293 1.00000 122 -4.1058 1.00000 123 -4.0994 1.00000 124 -4.0967 1.00000 125 -4.0893 1.00000 126 -4.0818 1.00000 127 -4.0778 1.00000 128 -4.0757 1.00000 129 -4.0116 1.00000 130 -4.0087 1.00000 131 -4.0060 1.00000 132 -3.9775 1.00000 133 -3.9628 1.00000 134 -3.9484 1.00000 135 -3.9399 1.00000 136 -3.9396 1.00000 137 -3.9337 1.00000 138 -3.9264 1.00000 139 -3.9225 1.00000 140 -3.8199 1.00000 141 -3.7973 1.00000 142 -3.7938 1.00000 143 -3.7911 1.00000 144 -3.7879 1.00000 145 -3.7746 1.00000 146 -3.7731 1.00000 147 -3.7700 1.00000 148 -3.7586 1.00000 149 -3.6615 1.00000 150 -3.6599 1.00000 151 -3.5993 1.00000 152 -3.5652 1.00000 153 -3.5631 1.00000 154 -3.5587 1.00000 155 -3.5536 1.00000 156 -3.5465 1.00000 157 -3.5221 1.00000 158 -3.4685 1.00000 159 -3.4663 1.00000 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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. 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0.523E+01 -.854E+01 0.197E-03 -.281E-04 -.830E-02 ----------------------------------------------------------------------------------------------- -.428E+02 -.126E+02 -.103E+01 -.682E-12 0.284E-13 -.114E-10 0.428E+02 0.126E+02 -.138E+01 -.108E-02 -.351E-03 0.240E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00293 6.36704 0.01939 0.003829 -0.002123 -0.007542 9.61922 8.76704 0.01388 0.005236 -0.004843 0.001994 8.23387 6.36753 0.01913 -0.002638 -0.005752 -0.029900 6.84551 8.76802 0.02327 -0.001286 -0.003553 -0.015133 12.38816 3.96512 0.02118 0.005975 -0.002704 -0.012757 11.00539 1.56288 0.02941 -0.002404 -0.001284 -0.006356 9.61941 3.96492 0.02201 -0.001167 -0.004473 -0.020007 2.69100 1.56584 0.02265 0.000865 0.004514 0.006419 15.16020 8.76693 0.02678 0.003279 -0.001971 -0.006273 13.77231 6.36774 0.01567 0.002827 -0.000832 -0.008137 12.38819 8.76585 0.02042 0.002435 -0.003448 0.002000 5.45913 6.36741 0.01409 0.001317 -0.006191 -0.016009 8.23177 1.56176 0.02549 0.000354 0.001694 -0.004610 6.84782 3.96345 0.01826 -0.002717 -0.001381 -0.011623 5.46065 1.56373 0.02743 0.001895 0.000463 -0.002885 4.07402 3.96373 0.01974 0.003637 -0.001041 -0.017447 12.38921 7.16230 2.31735 0.002775 -0.002190 0.003804 11.00685 4.75909 2.31601 -0.003127 0.001304 -0.013407 9.62103 7.16515 2.31279 -0.003191 0.001904 -0.008195 13.77522 4.76120 2.30855 0.014715 0.003628 0.010901 11.00579 9.56151 2.32181 -0.002360 -0.001850 0.007396 4.08246 2.36427 2.32723 0.007563 0.011264 -0.005192 8.23750 9.56842 2.31235 -0.002548 -0.007875 0.009687 12.39744 2.35987 2.32239 0.002757 0.011662 0.002848 8.23495 4.75977 2.30827 -0.003214 0.014075 -0.021772 6.84502 7.16308 2.30678 0.006662 0.003962 -0.001658 5.46151 4.75903 2.30515 -0.004443 0.012536 0.012141 15.16033 7.16082 2.31200 0.006282 -0.002181 0.001432 9.62082 2.35680 2.31874 0.001118 0.005061 -0.002659 13.77386 9.56188 2.32488 0.008082 0.001877 -0.004600 6.84738 2.36083 2.32245 -0.003828 -0.001939 -0.009693 16.54867 9.55997 2.32896 0.004298 -0.004977 -0.001599 5.46737 3.15852 4.58495 -0.036525 -0.009933 -0.078089 4.07031 5.55568 4.55286 0.020515 0.007051 -0.004175 2.68962 3.15560 4.58024 0.031738 0.012365 0.012668 12.38713 5.55267 4.57095 0.000013 0.009151 -0.019244 6.84596 0.75717 4.58770 0.005577 0.007994 -0.019342 11.00405 7.95921 4.58186 0.005616 0.011545 -0.023956 4.07626 0.76202 4.58476 0.002197 0.002203 -0.013964 13.77658 7.96525 4.57501 -0.001608 -0.007664 -0.009913 9.62703 5.55633 4.56179 0.002537 0.003490 -0.041604 8.24437 3.15132 4.56430 -0.024245 0.027596 0.003854 6.85126 5.56246 4.54561 0.004935 -0.021264 0.002981 11.01368 3.14436 4.57420 -0.011151 0.026273 -0.024020 8.23217 7.97958 4.55621 0.009807 -0.006666 -0.021207 1.30507 0.76040 4.58743 0.004418 -0.003472 -0.024629 5.46156 7.96218 4.57756 -0.001267 -0.002765 -0.026350 9.62184 0.75555 4.58868 -0.005103 0.004965 -0.024059 6.84543 3.94593 6.82905 0.030511 0.068597 0.065647 5.45503 1.54394 6.89000 0.020062 0.030213 -0.005005 4.04898 3.95399 6.85678 0.076227 0.040993 0.034839 8.23405 1.54763 6.88141 0.004695 0.059941 0.045612 5.46085 6.36756 6.82703 0.026207 -0.008157 -0.051291 15.15724 8.75886 6.88993 0.011783 -0.002015 -0.010269 13.75954 6.36510 6.84357 0.008430 0.006960 0.013598 12.38810 8.75765 6.88801 0.000375 0.008824 -0.011034 2.68341 1.55079 6.89068 0.006470 0.001776 -0.014245 12.38440 3.95361 6.88100 0.005426 0.010226 -0.021748 11.00381 1.55097 6.89391 0.001306 0.008100 -0.027245 9.64284 3.95248 6.84868 -0.105284 -0.008587 0.060397 9.62126 8.76488 6.88311 -0.001875 -0.002206 -0.024557 8.25707 6.38935 6.80927 -0.053115 -0.029329 -0.060672 6.84989 8.76465 6.88407 -0.001899 -0.012075 -0.026723 11.00746 6.35989 6.88178 0.000140 0.003740 -0.041206 8.29194 3.70882 9.34534 -1.883920 4.156283 -0.361161 8.10951 5.39050 8.78428 0.486599 0.532153 -0.646724 5.54678 4.81397 9.50955 1.256577 0.021956 0.268506 4.68316 6.11451 9.47320 0.204343 0.956216 0.295204 7.65113 4.80259 9.40976 0.739295 -3.510701 -1.824047 4.68203 5.17300 9.31858 -1.546400 -0.900021 -0.531788 8.71368 3.64234 10.96658 4.357582 -1.953158 -2.366379 6.44876 4.88494 11.52862 -1.351043 1.503778 -1.152272 7.59077 4.05911 11.65489 -2.352922 -1.057714 6.872451 ----------------------------------------------------------------------------------- total drift: -0.000338 0.000237 -0.013348 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.2083070053 eV energy without entropy= -452.2064676513 energy(sigma->0) = -452.20769389 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.376 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.204 7.791 13 0.375 0.214 7.202 7.792 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 7.198 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 7.198 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 7.838 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 7.193 7.835 36 0.365 0.273 7.198 7.836 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.273 7.198 7.836 40 0.365 0.273 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 0.275 7.198 7.840 44 0.366 0.274 7.198 7.839 45 0.366 0.273 7.201 7.840 46 0.366 0.274 7.197 7.837 47 0.366 0.274 7.194 7.834 48 0.365 0.273 7.199 7.837 49 0.366 0.215 7.213 7.794 50 0.374 0.213 7.207 7.794 51 0.364 0.212 7.208 7.784 52 0.375 0.215 7.204 7.795 53 0.368 0.215 7.214 7.797 54 0.375 0.214 7.205 7.793 55 0.377 0.216 7.207 7.800 56 0.376 0.215 7.201 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 0.376 0.218 7.210 7.804 61 0.377 0.217 7.201 7.794 62 0.382 0.224 7.219 7.826 63 0.375 0.214 7.204 7.793 64 0.376 0.215 7.203 7.794 65 0.841 0.343 0.171 1.354 66 1.196 0.708 0.360 2.263 67 1.193 0.687 0.373 2.254 68 1.204 0.664 0.371 2.238 69 0.152 0.627 0.000 0.779 70 0.146 0.645 0.000 0.792 71 0.156 0.635 0.000 0.791 72 0.156 0.626 0.000 0.783 73 0.521 0.699 0.149 1.369 -------------------------------------------------- tot 29.25 21.26 462.28 512.79 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): 5645.236 User time (sec): 4558.655 System time (sec): 1086.582 Elapsed time (sec): 5650.984 Maximum memory used (kb): 215464. Average memory used (kb): N/A Minor page faults: 298667 Major page faults: 8 Voluntary context switches: 3287