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 2024.09.29 12:53:59 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 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 8 2.77 6 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 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 2 2.77 4 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80 28 2.80 11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77 18 2.77 1 2.80 11 2.80 10 2.80 18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 24 2.77 29 2.77 17 2.77 19 2.78 44 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 38 2.77 23 2.77 26 2.77 25 2.78 18 2.78 1 2.80 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 38 2.77 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 27 2.77 42 2.77 26 2.77 19 2.78 29 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.79 3 2.80 12 2.80 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77 32 2.77 9 2.80 11 2.80 13 2.80 31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77 37 2.77 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77 24 2.78 9 2.80 4 2.80 6 2.81 33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 49 2.77 37 2.77 43 2.77 34 2.77 35 2.78 27 2.78 42 2.78 51 2.78 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 43 2.78 40 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77 38 2.78 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 42 2.77 21 2.77 48 2.77 38 2.77 39 2.77 31 2.77 50 2.80 52 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 19 2.77 40 2.77 41 2.77 37 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 22 2.77 37 2.77 38 2.77 50 2.80 61 2.80 57 2.80 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.76 62 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 44 2.78 43 2.78 45 2.79 60 2.80 64 2.81 42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 49 2.77 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78 62 2.78 45 2.79 53 2.79 49 2.80 44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78 18 2.78 60 2.79 58 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.75 62 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 43 2.79 41 2.79 61 2.81 63 2.82 46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.078 0.828 0.158- 53 2.77 32 2.77 43 2.77 45 2.77 34 2.77 40 2.77 48 2.77 46 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77 29 2.78 59 2.80 52 2.80 54 2.80 49 0.412 0.410 0.235- 52 2.76 66 2.76 33 2.77 50 2.77 42 2.77 60 2.78 53 2.78 51 2.79 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.410 0.235- 57 2.76 58 2.76 35 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.79 34 2.80 52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 54 2.77 58 2.77 40 2.77 36 2.77 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.81 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81 36 2.81 59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 63 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 59 2.76 66 2.77 64 2.77 52 2.77 49 2.78 44 2.79 42 2.80 62 2.80 41 2.80 61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.664 0.234- 66 2.10 61 2.75 64 2.76 45 2.76 41 2.76 63 2.76 43 2.78 53 2.79 60 2.80 49 2.81 63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 46 2.80 47 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.534 0.416 0.327- 69 1.00 66 1.67 66 0.456 0.569 0.299- 69 1.02 65 1.67 62 2.10 49 2.76 60 2.77 67 0.247 0.508 0.330- 70 0.99 68 1.56 68 0.103 0.644 0.329- 70 0.98 67 1.56 69 0.445 0.505 0.323- 65 1.00 66 1.02 70 0.151 0.547 0.318- 68 0.98 67 0.99 71 0.597 0.341 0.378- 72 0.344 0.465 0.396- 73 0.478 0.460 0.398- 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 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660834220 0.663018570 0.000669260 0.411058560 0.913030020 0.000557520 0.410980250 0.663098120 0.000626990 0.160801670 0.913086160 0.000881990 0.910833710 0.412908080 0.000706750 0.911148840 0.162712190 0.001049200 0.661055240 0.412885440 0.000743420 0.160993190 0.163039740 0.000739910 0.910884260 0.913011120 0.001057810 0.910604180 0.663174180 0.000562930 0.660813120 0.912962610 0.000787920 0.160844430 0.663063910 0.000537700 0.661040200 0.162727610 0.000905860 0.411137040 0.412808900 0.000675560 0.411073430 0.162799110 0.000875330 0.160973580 0.412857160 0.000540630 0.744432500 0.745829150 0.079759390 0.744756640 0.495511300 0.079714810 0.494503970 0.746135090 0.079623550 0.994481070 0.495790140 0.079428970 0.494614000 0.995767640 0.079962010 0.244780500 0.246002050 0.079816590 0.244598000 0.996277350 0.079646170 0.994980640 0.245647060 0.079937150 0.494606270 0.495784130 0.079529180 0.244360790 0.745849890 0.079604750 0.244526810 0.495678930 0.079378730 0.994581210 0.745631040 0.079723780 0.744892930 0.245393010 0.079894480 0.744452750 0.995744340 0.080064550 0.494627970 0.245720510 0.079891900 0.994904390 0.995199070 0.080331390 0.328394440 0.328365530 0.157379750 0.077833800 0.578380060 0.156735800 0.077962600 0.328374070 0.157454030 0.827947810 0.578151130 0.157228420 0.578123870 0.078793470 0.157858440 0.577984520 0.828779360 0.157634270 0.327871840 0.079017040 0.157693600 0.827733140 0.829240720 0.157519950 0.578732270 0.578355930 0.157063400 0.579036060 0.328252760 0.157286720 0.328167400 0.578566390 0.156735190 0.828812200 0.327724040 0.157565740 0.327226120 0.830393720 0.156927980 0.077975090 0.078658990 0.157832160 0.078336830 0.828181520 0.157928650 0.828347030 0.078401890 0.157983020 0.412315590 0.410218430 0.235305420 0.411692510 0.160844270 0.236960330 0.160419600 0.410440910 0.235466580 0.661803460 0.161261600 0.237055670 0.161317550 0.661433340 0.235554270 0.910976330 0.911746720 0.237197230 0.909407800 0.662353660 0.235492350 0.661096960 0.911920610 0.237003820 0.161257270 0.160983570 0.236951290 0.910816120 0.411414130 0.236686150 0.911413140 0.161318740 0.237183310 0.662818960 0.411007540 0.236200690 0.411328940 0.912096180 0.236782040 0.411563820 0.664344220 0.234355910 0.161513890 0.912045440 0.236938190 0.661380060 0.661800310 0.236662250 0.533988650 0.415653060 0.326958670 0.456245690 0.568512230 0.299424580 0.247060560 0.507575750 0.329653060 0.102843880 0.643593840 0.329122500 0.444859730 0.505319260 0.322641750 0.150962460 0.547388210 0.317696950 0.597450010 0.340610350 0.377819560 0.343634890 0.465368550 0.395739980 0.478334880 0.460288250 0.397875530 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 0.970587 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 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 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) 0.66083422 0.66301857 0.00066926 0.41105856 0.91303002 0.00055752 0.41098025 0.66309812 0.00062699 0.16080167 0.91308616 0.00088199 0.91083371 0.41290808 0.00070675 0.91114884 0.16271219 0.00104920 0.66105524 0.41288544 0.00074342 0.16099319 0.16303974 0.00073991 0.91088426 0.91301112 0.00105781 0.91060418 0.66317418 0.00056293 0.66081312 0.91296261 0.00078792 0.16084443 0.66306391 0.00053770 0.66104020 0.16272761 0.00090586 0.41113704 0.41280890 0.00067556 0.41107343 0.16279911 0.00087533 0.16097358 0.41285716 0.00054063 0.74443250 0.74582915 0.07975939 0.74475664 0.49551130 0.07971481 0.49450397 0.74613509 0.07962355 0.99448107 0.49579014 0.07942897 0.49461400 0.99576764 0.07996201 0.24478050 0.24600205 0.07981659 0.24459800 0.99627735 0.07964617 0.99498064 0.24564706 0.07993715 0.49460627 0.49578413 0.07952918 0.24436079 0.74584989 0.07960475 0.24452681 0.49567893 0.07937873 0.99458121 0.74563104 0.07972378 0.74489293 0.24539301 0.07989448 0.74445275 0.99574434 0.08006455 0.49462797 0.24572051 0.07989190 0.99490439 0.99519907 0.08033139 0.32839444 0.32836553 0.15737975 0.07783380 0.57838006 0.15673580 0.07796260 0.32837407 0.15745403 0.82794781 0.57815113 0.15722842 0.57812387 0.07879347 0.15785844 0.57798452 0.82877936 0.15763427 0.32787184 0.07901704 0.15769360 0.82773314 0.82924072 0.15751995 0.57873227 0.57835593 0.15706340 0.57903606 0.32825276 0.15728672 0.32816740 0.57856639 0.15673519 0.82881220 0.32772404 0.15756574 0.32722612 0.83039372 0.15692798 0.07797509 0.07865899 0.15783216 0.07833683 0.82818152 0.15792865 0.82834703 0.07840189 0.15798302 0.41231559 0.41021843 0.23530542 0.41169251 0.16084427 0.23696033 0.16041960 0.41044091 0.23546658 0.66180346 0.16126160 0.23705567 0.16131755 0.66143334 0.23555427 0.91097633 0.91174672 0.23719723 0.90940780 0.66235366 0.23549235 0.66109696 0.91192061 0.23700382 0.16125727 0.16098357 0.23695129 0.91081612 0.41141413 0.23668615 0.91141314 0.16131874 0.23718331 0.66281896 0.41100754 0.23620069 0.41132894 0.91209618 0.23678204 0.41156382 0.66434422 0.23435591 0.16151389 0.91204544 0.23693819 0.66138006 0.66180031 0.23666225 0.53398865 0.41565306 0.32695867 0.45624569 0.56851223 0.29942458 0.24706056 0.50757575 0.32965306 0.10284388 0.64359384 0.32912250 0.44485973 0.50531926 0.32264175 0.15096246 0.54738821 0.31769695 0.59745001 0.34061035 0.37781956 0.34363489 0.46536855 0.39573998 0.47833488 0.46028825 0.39787553 position of ions in cartesian coordinates (Angst): 11.00201199 6.36599692 0.01944362 9.61870024 8.76649095 0.01619730 8.23234724 6.36676072 0.01821557 6.84443858 8.76702998 0.02562394 12.38725630 3.96455195 0.02053279 11.00380192 1.56228701 0.03048179 9.61786212 3.96433457 0.02159814 2.68871775 1.56543199 0.02149617 15.16011252 8.76630948 0.03073193 13.77204892 6.36749102 0.01635447 12.38733013 8.76584371 0.02289098 5.45892703 6.36643225 0.01562148 8.23095817 1.56243507 0.02631742 6.84661999 3.96359967 0.01962665 5.45999819 1.56312158 0.02543045 4.07335050 3.96406304 0.01570661 12.38791391 7.16110572 2.31720266 11.00388335 4.75766977 2.31590750 9.61867751 7.16404321 2.31325618 13.77409862 4.76034707 2.30760316 11.00372275 9.56089922 2.32308926 4.07755654 2.36199763 2.31886446 8.23464616 9.56579322 2.31391335 12.39298185 2.35858918 2.32236702 8.23200388 4.76028936 2.31051450 6.84378434 7.16130485 2.31270999 5.45881499 4.75927928 2.30614357 15.16018918 7.15920356 2.31616810 9.61887636 2.35614991 2.32112735 13.77353057 9.56067551 2.32606829 6.84602950 2.35929442 2.32105239 16.54723994 9.55544008 2.33382064 5.46115361 3.15281358 4.57226134 4.06915594 5.55333719 4.55355304 2.68468843 3.15289558 4.57441935 12.38432514 5.55113911 4.56786484 6.84638855 0.75653837 4.58616844 11.00235224 7.95755518 4.57965576 4.07310892 0.75868498 4.58137944 13.77384749 7.96198494 4.57633449 9.62243292 5.55310550 4.56307061 8.23936680 3.15173082 4.56955859 6.84561219 5.55512624 4.55353531 11.00567871 3.14665429 4.57766480 8.23116831 7.97305551 4.55913633 1.30054406 0.75524715 4.58540494 5.45949467 7.95181499 4.58820821 9.61841675 0.75277860 4.58978779 6.84532631 3.93872718 6.83619001 5.45602531 1.54435211 6.88426913 4.05381422 3.94086333 6.84087209 8.23129360 1.54835912 6.88703899 5.45513348 6.35077628 6.84341970 15.15412415 8.75416930 6.89115165 13.75423627 6.35961276 6.84162078 12.38470076 8.75583891 6.88553262 2.68024730 1.54568960 6.88400650 12.37877964 3.95020774 6.87630354 10.99900766 1.54890775 6.89074724 9.62700627 3.94630385 6.86219976 9.61652122 8.75752465 6.87908938 8.24572491 6.37872520 6.80860445 6.84656571 8.75703747 6.88362591 11.00131030 6.35429975 6.87560919 8.22442984 3.99090798 9.49893799 8.20986853 5.45859086 8.69900626 5.55285584 4.87350703 9.57721652 4.70794944 6.17948967 9.56180247 7.73332652 4.85184126 9.37352105 4.70812426 5.25576781 9.22986268 8.51202408 3.27038267 10.97656952 6.38959222 4.46825306 11.49720094 7.85483502 4.41947438 11.55924382 -------------------------------------------------------------------------------------------------------- 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 4618 (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) : 0.4227550E+04 (-0.2538612E+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 237, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14413.292241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006166 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846944 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403893.35916813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.91505757 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00377407 eigenvalues EBANDS = 2471.26290293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4227.54951946 eV energy without entropy = 4227.54574539 energy(sigma->0) = 4227.54826143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4331642E+04 (-0.3930990E+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 237, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14413.292241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006166 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846944 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403893.35916813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.91505757 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00045765 eigenvalues EBANDS = -1860.37588873 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.09258863 eV energy without entropy = -104.09304628 energy(sigma->0) = -104.09274118 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) :-0.3227666E+03 (-0.3018496E+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 237, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14413.292241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006166 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846944 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403893.35916813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.91505757 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01013997 eigenvalues EBANDS = -2183.15217326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.85919084 eV energy without entropy = -426.86933081 energy(sigma->0) = -426.86257083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10856 total energy-change (2. order) :-0.8504394E+01 (-0.8404473E+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 237, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14413.292241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006166 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846944 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403893.35916813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.91505757 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01064324 eigenvalues EBANDS = -2191.65707060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.36358490 eV energy without entropy = -435.37422815 energy(sigma->0) = -435.36713265 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2926441E+00 (-0.2919090E+00) number of electron 674.0000009 magnetization 69.8685933 augmentation part 188.2936595 magnetization 53.6436071 DIPCOR: dipole corrections for dipol direction 3 min pos 237, dipolmoment 0.000000 0.000000 -0.000335 electrons x Angstroem Tr[quadrupol] -14413.292241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.006166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99576E+01 rms(broyden)= 0.99572E+01 rms(prec ) = 0.10034E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65846944 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403893.35916813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.91505757 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01065245 eigenvalues EBANDS = -2191.94972396 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.65622905 eV energy without entropy = -435.66688151 energy(sigma->0) = -435.65977987 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9709 total energy-change (2. order) : 0.4641209E+02 (-0.1120210E+02) number of electron 674.0000009 magnetization 67.2599286 augmentation part 199.4338556 magnetization 50.5102134 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.897678 electrons x Angstroem Tr[quadrupol] -14399.893121 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.023575 eV added-field ion interaction 7.601830 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73729E+01 rms(broyden)= 0.73723E+01 rms(prec ) = 0.79594E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8844 0.8844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.23055887 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403048.75535713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.50035138 PAW double counting = 52070.65720044 -50362.66254978 entropy T*S EENTRO = 0.00521520 eigenvalues EBANDS = -2912.43611587 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.24413702 eV energy without entropy = -389.24935222 energy(sigma->0) = -389.24587542 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11415 total energy-change (2. order) :-0.4382502E+03 (-0.4722707E+02) number of electron 674.0000008 magnetization 65.8050270 augmentation part 181.3513209 magnetization 45.7051594 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -6.661318 electrons x Angstroem Tr[quadrupol] -14419.180904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.298146 eV added-field ion interaction -76.285085 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15661E+02 rms(broyden)= 0.15661E+02 rms(prec ) = 0.20968E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5792 1.0303 0.1282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1276.06907203 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403823.21983142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.04666180 PAW double counting = 55811.76447617 -54135.14758395 entropy T*S EENTRO = 0.00154766 eigenvalues EBANDS = -2452.22527717 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -827.49437501 eV energy without entropy = -827.49592266 energy(sigma->0) = -827.49489089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9927 total energy-change (2. order) : 0.3310195E+03 (-0.1039893E+02) number of electron 674.0000009 magnetization 62.8805292 augmentation part 195.3465334 magnetization 51.3688422 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 1.334981 electrons x Angstroem Tr[quadrupol] -14415.626684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.052138 eV added-field ion interaction 31.220472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91589E+01 rms(broyden)= 0.91586E+01 rms(prec ) = 0.10212E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6105 1.3567 0.3116 0.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1384.82063762 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403650.54203904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.67540370 PAW double counting = 57771.75751533 -56119.04318236 entropy T*S EENTRO = -0.00376175 eigenvalues EBANDS = -2378.35603479 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -496.47490143 eV energy without entropy = -496.47113968 energy(sigma->0) = -496.47364752 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10193 total energy-change (2. order) : 0.5075765E+02 (-0.6593665E+01) number of electron 674.0000009 magnetization 60.3178501 augmentation part 198.6011008 magnetization 48.4468027 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -1.337381 electrons x Angstroem Tr[quadrupol] -14396.906038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.052325 eV added-field ion interaction -39.257062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69120E+01 rms(broyden)= 0.69117E+01 rms(prec ) = 0.96449E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7049 1.6854 0.6534 0.3629 0.1177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.34291584 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403048.06138913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.67204065 PAW double counting = 60594.57246366 -58972.18294826 entropy T*S EENTRO = 0.00078853 eigenvalues EBANDS = -2834.27768238 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71725122 eV energy without entropy = -445.71803975 energy(sigma->0) = -445.71751407 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10330 total energy-change (2. order) : 0.7333439E+02 (-0.3798379E+01) number of electron 674.0000009 magnetization 58.1975630 augmentation part 199.6073083 magnetization 42.6549914 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.916809 electrons x Angstroem Tr[quadrupol] -14427.550816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.107488 eV added-field ion interaction -67.703513 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23746E+01 rms(broyden)= 0.23745E+01 rms(prec ) = 0.30113E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7078 1.7559 0.6665 0.6665 0.3309 0.1193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1285.84130225 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403777.29753038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.94963705 PAW double counting = 60951.21300015 -59323.27904084 entropy T*S EENTRO = -0.01917898 eigenvalues EBANDS = -2012.00761489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.38286577 eV energy without entropy = -372.36368679 energy(sigma->0) = -372.37647277 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10343 total energy-change (2. order) :-0.1350004E+01 (-0.1626760E+01) number of electron 674.0000009 magnetization 56.6522672 augmentation part 201.1445511 magnetization 40.2235454 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.635131 electrons x Angstroem Tr[quadrupol] -14424.813783 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011801 eV added-field ion interaction -22.433419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32927E+01 rms(broyden)= 0.32922E+01 rms(prec ) = 0.38592E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6999 2.0889 0.6917 0.5044 0.5044 0.1196 0.2903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.20708313 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403634.21630368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14687010 PAW double counting = 61518.15557988 -59894.84962872 entropy T*S EENTRO = -0.01478568 eigenvalues EBANDS = -2196.37824488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.73286998 eV energy without entropy = -373.71808430 energy(sigma->0) = -373.72794142 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10079 total energy-change (2. order) : 0.1215014E+01 (-0.4350553E+00) number of electron 674.0000010 magnetization 55.4235296 augmentation part 201.1798383 magnetization 37.7763713 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.042362 electrons x Angstroem Tr[quadrupol] -14423.502407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000052 eV added-field ion interaction -2.001817 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23862E+01 rms(broyden)= 0.23861E+01 rms(prec ) = 0.30774E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6552 2.1428 0.6687 0.5127 0.5127 0.1194 0.3150 0.3150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.65043453 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403607.59054847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57145411 PAW double counting = 62134.90994558 -60517.32166530 entropy T*S EENTRO = 0.00766694 eigenvalues EBANDS = -2235.96170315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.51785590 eV energy without entropy = -372.52552283 energy(sigma->0) = -372.52041154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10164 total energy-change (2. order) :-0.1751424E+01 (-0.2757592E+00) number of electron 674.0000009 magnetization 54.0172422 augmentation part 200.9542855 magnetization 38.4809786 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.053148 electrons x Angstroem Tr[quadrupol] -14419.684146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction 2.194383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15170E+01 rms(broyden)= 0.15169E+01 rms(prec ) = 0.16350E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6630 2.0976 0.6441 0.6441 0.6069 0.6069 0.1195 0.2926 0.2926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.84660362 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403540.10866494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.09679200 PAW double counting = 62418.45532759 -60803.56936442 entropy T*S EENTRO = -0.00974063 eigenvalues EBANDS = -2303.19679271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.26927961 eV energy without entropy = -374.25953898 energy(sigma->0) = -374.26603273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10215 total energy-change (2. order) :-0.4539567E+01 (-0.1592278E+00) number of electron 674.0000009 magnetization 52.8911837 augmentation part 200.8197578 magnetization 37.1617334 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.088740 electrons x Angstroem Tr[quadrupol] -14415.736349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000230 eV added-field ion interaction 2.869623 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14974E+01 rms(broyden)= 0.14973E+01 rms(prec ) = 0.17011E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6460 2.0115 0.8566 0.8566 0.5475 0.5475 0.1195 0.3180 0.3180 0.2385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.52169584 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403473.89120163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.94047701 PAW double counting = 62350.22699301 -60733.75583204 entropy T*S EENTRO = -0.00338285 eigenvalues EBANDS = -2373.06415566 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.80884646 eV energy without entropy = -378.80546361 energy(sigma->0) = -378.80771884 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10201 total energy-change (2. order) :-0.1998162E+01 (-0.7942244E-01) number of electron 674.0000009 magnetization 50.7701615 augmentation part 200.7408444 magnetization 34.8665372 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.094672 electrons x Angstroem Tr[quadrupol] -14414.891370 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000262 eV added-field ion interaction 2.214037 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12629E+01 rms(broyden)= 0.12629E+01 rms(prec ) = 0.14991E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6749 1.9587 1.1432 1.1432 0.5157 0.5157 0.1195 0.4175 0.4175 0.3099 0.2087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.86607841 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403460.65745675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.60288671 PAW double counting = 62210.55788687 -60591.47496023 entropy T*S EENTRO = -0.00733144 eigenvalues EBANDS = -2388.91067197 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.80700852 eV energy without entropy = -380.79967708 energy(sigma->0) = -380.80456471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11332 total energy-change (2. order) :-0.6094135E+01 (-0.1785691E+00) number of electron 674.0000009 magnetization 47.5565704 augmentation part 200.4924205 magnetization 32.2337360 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.213848 electrons x Angstroem Tr[quadrupol] -14413.824484 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001338 eV added-field ion interaction 2.448981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12808E+01 rms(broyden)= 0.12808E+01 rms(prec ) = 0.14848E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7112 2.0355 1.3839 1.3839 0.5475 0.5475 0.6500 0.1195 0.3794 0.2850 0.2850 0.2057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.09994623 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403457.09451979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53226671 PAW double counting = 62203.80504402 -60583.05995484 entropy T*S EENTRO = -0.01082416 eigenvalues EBANDS = -2396.38966141 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.90114338 eV energy without entropy = -386.89031921 energy(sigma->0) = -386.89753532 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11422 total energy-change (2. order) :-0.4864171E+01 (-0.1986008E+00) number of electron 674.0000009 magnetization 45.8220391 augmentation part 200.2788296 magnetization 31.1081483 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.408186 electrons x Angstroem Tr[quadrupol] -14412.793446 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004874 eV added-field ion interaction 2.238780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90153E+00 rms(broyden)= 0.90152E+00 rms(prec ) = 0.10199E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7181 2.1690 1.6256 1.2254 0.7704 0.5718 0.5718 0.4484 0.1195 0.3197 0.3197 0.2793 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.88620963 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403450.84713429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.97299347 PAW double counting = 62289.63838709 -60668.41274743 entropy T*S EENTRO = -0.01025708 eigenvalues EBANDS = -2404.20932527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.76531402 eV energy without entropy = -391.75505693 energy(sigma->0) = -391.76189499 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10387 total energy-change (2. order) :-0.2562740E+01 (-0.4885706E-01) number of electron 674.0000009 magnetization 44.3803428 augmentation part 200.2899816 magnetization 30.1495840 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.413274 electrons x Angstroem Tr[quadrupol] -14412.384509 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004997 eV added-field ion interaction 14.597210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88704E+00 rms(broyden)= 0.88704E+00 rms(prec ) = 0.10311E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7063 2.1449 1.9008 0.9210 0.9210 0.5914 0.5914 0.4329 0.4072 0.4072 0.1195 0.3058 0.2390 0.1999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.24451701 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403434.97565338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.05041250 PAW double counting = 62270.81449630 -60649.51711946 entropy T*S EENTRO = -0.01443793 eigenvalues EBANDS = -2433.14682930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.32805438 eV energy without entropy = -394.31361645 energy(sigma->0) = -394.32324174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10548 total energy-change (2. order) :-0.1698102E+01 (-0.3125768E-01) number of electron 674.0000009 magnetization 41.8573053 augmentation part 200.3112094 magnetization 28.2372531 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.409095 electrons x Angstroem Tr[quadrupol] -14412.161266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004896 eV added-field ion interaction 18.111391 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84173E+00 rms(broyden)= 0.84173E+00 rms(prec ) = 0.98616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7401 2.3698 1.8873 1.0462 1.0462 0.5537 0.5537 0.6846 0.6846 0.1195 0.3741 0.2957 0.2957 0.2533 0.1976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.75879816 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403424.73908250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.88744057 PAW double counting = 62219.66498600 -60598.09789112 entropy T*S EENTRO = -0.01687540 eigenvalues EBANDS = -2447.70009176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.02615618 eV energy without entropy = -396.00928077 energy(sigma->0) = -396.02053104 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11510 total energy-change (2. order) :-0.2432816E+01 (-0.5902347E-01) number of electron 674.0000009 magnetization 38.3447738 augmentation part 200.3132386 magnetization 25.7928908 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.430825 electrons x Angstroem Tr[quadrupol] -14412.212897 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005430 eV added-field ion interaction 20.358809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76556E+00 rms(broyden)= 0.76556E+00 rms(prec ) = 0.86330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7606 2.7044 1.8671 1.2747 1.2747 0.5516 0.5516 0.6989 0.6989 0.1195 0.3874 0.2957 0.2957 0.2701 0.1979 0.2204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.00568265 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403422.58070535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.14119825 PAW double counting = 62148.74148799 -60526.70864415 entropy T*S EENTRO = -0.00941845 eigenvalues EBANDS = -2453.26513326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.45897246 eV energy without entropy = -398.44955401 energy(sigma->0) = -398.45583298 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12077 total energy-change (2. order) :-0.2999719E+01 (-0.8117571E-01) number of electron 674.0000009 magnetization 33.4415404 augmentation part 200.3043982 magnetization 22.0642952 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.454778 electrons x Angstroem Tr[quadrupol] -14412.341075 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006051 eV added-field ion interaction 24.204521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61235E+00 rms(broyden)= 0.61235E+00 rms(prec ) = 0.66770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8354 3.4460 2.0542 1.4814 1.4814 0.7431 0.7431 0.5597 0.5597 0.5400 0.1195 0.3412 0.3412 0.3057 0.2494 0.1972 0.2038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.85077408 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403421.39763067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.91334171 PAW double counting = 62063.80014352 -60441.19251563 entropy T*S EENTRO = -0.00889868 eigenvalues EBANDS = -2459.64046538 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.45869117 eV energy without entropy = -401.44979249 energy(sigma->0) = -401.45572494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12660 total energy-change (2. order) :-0.4281264E+01 (-0.1175458E+00) number of electron 674.0000009 magnetization 27.2338760 augmentation part 200.1857776 magnetization 17.5489793 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.436903 electrons x Angstroem Tr[quadrupol] -14412.544621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005584 eV added-field ion interaction 20.646064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54627E+00 rms(broyden)= 0.54626E+00 rms(prec ) = 0.57944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9135 4.7497 2.2326 1.5929 1.5929 0.7864 0.7864 0.5622 0.5622 0.5448 0.1195 0.3896 0.3624 0.3005 0.3005 0.2510 0.1980 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1374.29278287 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403429.96962222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.55683399 PAW double counting = 61935.36530511 -60311.76995892 entropy T*S EENTRO = -0.01789533 eigenvalues EBANDS = -2449.41396072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.73995535 eV energy without entropy = -405.72206001 energy(sigma->0) = -405.73399024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13069 total energy-change (2. order) :-0.4273994E+01 (-0.1464560E+00) number of electron 674.0000009 magnetization 24.6555522 augmentation part 200.0176774 magnetization 17.4195021 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.304852 electrons x Angstroem Tr[quadrupol] -14413.616630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002719 eV added-field ion interaction 14.405913 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50821E+00 rms(broyden)= 0.50820E+00 rms(prec ) = 0.53064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8993 5.0539 2.2745 1.6302 1.6302 0.7953 0.7953 0.5626 0.5626 0.4587 0.4587 0.1195 0.3732 0.2820 0.2820 0.2822 0.2336 0.1996 0.1931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.05549736 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403450.49790357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.12063411 PAW double counting = 61779.09591885 -60154.39839802 entropy T*S EENTRO = -0.02641995 eigenvalues EBANDS = -2424.57983822 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.01394957 eV energy without entropy = -409.98752962 energy(sigma->0) = -410.00514292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11372 total energy-change (2. order) :-0.1356080E+01 (-0.2649153E-01) number of electron 674.0000009 magnetization 24.7835488 augmentation part 199.9665620 magnetization 18.7689407 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.208563 electrons x Angstroem Tr[quadrupol] -14414.324918 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001273 eV added-field ion interaction 7.988914 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49610E+00 rms(broyden)= 0.49610E+00 rms(prec ) = 0.51083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8595 4.9979 2.2654 1.6159 1.6159 0.7974 0.7974 0.5623 0.5623 0.4803 0.4803 0.1195 0.3629 0.2952 0.2952 0.2779 0.2419 0.1991 0.1945 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.63994550 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403464.64290627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.98782888 PAW double counting = 61728.10980969 -60103.21663543 entropy T*S EENTRO = -0.03064165 eigenvalues EBANDS = -2404.43398978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.37002918 eV energy without entropy = -411.33938752 energy(sigma->0) = -411.35981529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10656 total energy-change (2. order) :-0.1305774E-01 (-0.1438919E-02) number of electron 674.0000009 magnetization 25.8319032 augmentation part 199.9695342 magnetization 19.7475650 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.215622 electrons x Angstroem Tr[quadrupol] -14414.253550 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001360 eV added-field ion interaction 7.615971 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49424E+00 rms(broyden)= 0.49424E+00 rms(prec ) = 0.50940E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8553 5.0332 2.2590 1.5842 1.5842 0.6558 0.8016 0.8016 0.5619 0.5619 0.5180 0.5180 0.1195 0.3570 0.3066 0.3066 0.2872 0.2439 0.1975 0.1975 0.2107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.26691491 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403463.76544609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.96742264 PAW double counting = 61730.11879567 -60105.23322264 entropy T*S EENTRO = -0.03073474 eigenvalues EBANDS = -2404.92337652 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.38308691 eV energy without entropy = -411.35235217 energy(sigma->0) = -411.37284200 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10871 total energy-change (2. order) : 0.3554118E+00 (-0.3665161E-02) number of electron 674.0000009 magnetization 26.7179238 augmentation part 199.9949338 magnetization 19.9928765 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.258396 electrons x Angstroem Tr[quadrupol] -14413.737488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001953 eV added-field ion interaction 8.355845 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50148E+00 rms(broyden)= 0.50148E+00 rms(prec ) = 0.51928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8930 5.2194 2.2644 1.5539 1.5641 1.5641 0.8198 0.8198 0.5606 0.5606 0.5611 0.5611 0.4704 0.1195 0.3439 0.3439 0.2919 0.2919 0.2492 0.1979 0.1973 0.1973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.00619493 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403455.47379895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.29115339 PAW double counting = 61742.50980681 -60117.56517435 entropy T*S EENTRO = -0.02859978 eigenvalues EBANDS = -2413.98381705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.02767511 eV energy without entropy = -410.99907534 energy(sigma->0) = -411.01814186 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11251 total energy-change (2. order) : 0.2603104E-02 (-0.4097075E-02) number of electron 674.0000009 magnetization 30.2571416 augmentation part 200.0013491 magnetization 22.9787532 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.278508 electrons x Angstroem Tr[quadrupol] -14413.529308 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002269 eV added-field ion interaction 9.837166 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52099E+00 rms(broyden)= 0.52098E+00 rms(prec ) = 0.53516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9712 5.3814 3.4120 2.2872 1.5246 1.5246 0.9051 0.9051 0.5599 0.5599 0.6545 0.6545 0.5086 0.1195 0.3482 0.3482 0.3018 0.3018 0.2499 0.2392 0.1984 0.1934 0.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.48720041 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403451.79596642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.35777284 PAW double counting = 61749.25230519 -60124.23067725 entropy T*S EENTRO = -0.02410340 eigenvalues EBANDS = -2419.28816325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.02507201 eV energy without entropy = -411.00096861 energy(sigma->0) = -411.01703754 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13139 total energy-change (2. order) : 0.3545283E+00 (-0.1387580E-01) number of electron 674.0000009 magnetization 29.9684351 augmentation part 199.9901728 magnetization 21.0670470 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.376040 electrons x Angstroem Tr[quadrupol] -14412.694791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004137 eV added-field ion interaction 14.404043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58780E+00 rms(broyden)= 0.58779E+00 rms(prec ) = 0.59405E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9280 5.3988 3.3308 2.2858 1.5248 1.5248 0.9080 0.9080 0.5599 0.5599 0.6546 0.6546 0.5102 0.1195 0.3484 0.3484 0.3024 0.3024 0.2501 0.2407 0.1985 0.1937 0.1869 0.0330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.05220952 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403440.14934180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.95872296 PAW double counting = 61781.11850095 -60155.97888844 entropy T*S EENTRO = -0.00993142 eigenvalues EBANDS = -2435.87837537 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.67054374 eV energy without entropy = -410.66061231 energy(sigma->0) = -410.66723326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10140 total energy-change (2. order) :-0.1522725E+00 (-0.3811372E-03) number of electron 674.0000009 magnetization 19.9058695 augmentation part 199.9899500 magnetization 11.1099867 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.367950 electrons x Angstroem Tr[quadrupol] -14412.779877 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003961 eV added-field ion interaction 14.094146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58446E+00 rms(broyden)= 0.58446E+00 rms(prec ) = 0.59112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0014 6.9378 2.2542 1.9810 1.9810 1.5499 1.5499 0.9758 0.9758 0.5602 0.5602 0.6683 0.6683 0.5188 0.1195 0.3793 0.3203 0.3203 0.3284 0.3025 0.2568 0.2484 0.1985 0.1944 0.1833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.74248924 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403441.41280861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.79251294 PAW double counting = 61778.34890632 -60153.19758894 entropy T*S EENTRO = -0.01073156 eigenvalues EBANDS = -2434.30215552 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.82281625 eV energy without entropy = -410.81208470 energy(sigma->0) = -410.81923907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16913 total energy-change (2. order) :-0.1554484E+01 (-0.6502120E-01) number of electron 674.0000009 magnetization 13.7892355 augmentation part 199.9032972 magnetization 9.7312089 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.063129 electrons x Angstroem Tr[quadrupol] -14415.880916 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000117 eV added-field ion interaction 2.229770 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67130E+00 rms(broyden)= 0.67127E+00 rms(prec ) = 0.69164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0435 8.0330 2.3237 2.3237 2.2740 1.5436 1.5436 0.9867 0.9867 0.5602 0.5602 0.6791 0.6791 0.5090 0.4251 0.1195 0.3323 0.3323 0.3119 0.3119 0.2597 0.2489 0.1986 0.1948 0.1810 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.88195678 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403489.70586538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.17998447 PAW double counting = 61685.41396637 -60060.16068100 entropy T*S EENTRO = -0.01926731 eigenvalues EBANDS = -2374.18395397 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.37730017 eV energy without entropy = -412.35803286 energy(sigma->0) = -412.37087774 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15885 total energy-change (2. order) :-0.6612702E+00 (-0.2533037E-01) number of electron 674.0000009 magnetization 8.8277053 augmentation part 199.8448704 magnetization 6.9263877 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.114646 electrons x Angstroem Tr[quadrupol] -14417.816216 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction -3.365297 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57361E+00 rms(broyden)= 0.57360E+00 rms(prec ) = 0.58621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0674 9.1024 2.4921 2.4921 2.2964 1.5344 1.5344 0.9774 0.9774 0.6804 0.6804 0.5603 0.5603 0.5280 0.4068 0.1195 0.3283 0.3283 0.3291 0.2945 0.2705 0.2497 0.2169 0.2169 0.1985 0.1947 0.1829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.28662210 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403519.37325815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.64530712 PAW double counting = 61619.67282156 -59994.22784568 entropy T*S EENTRO = 0.00673088 eigenvalues EBANDS = -2339.26550811 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.03857040 eV energy without entropy = -413.04530128 energy(sigma->0) = -413.04081403 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15091 total energy-change (2. order) :-0.4318829E+00 (-0.1342678E-01) number of electron 674.0000009 magnetization 7.1711852 augmentation part 199.8335275 magnetization 5.9087260 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.259080 electrons x Angstroem Tr[quadrupol] -14419.581056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001964 eV added-field ion interaction -3.739970 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44142E+00 rms(broyden)= 0.44141E+00 rms(prec ) = 0.45352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1088 10.4836 2.4427 2.4427 2.2089 1.6115 1.6115 0.8865 0.8865 0.7569 0.6800 0.6800 0.5603 0.5603 0.5680 0.5680 0.1195 0.3492 0.3351 0.3351 0.3028 0.3028 0.2534 0.2472 0.1985 0.1943 0.1833 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.91036972 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403541.92287436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.34195036 PAW double counting = 61561.06896041 -59935.45284994 entropy T*S EENTRO = 0.01253521 eigenvalues EBANDS = -2316.64510453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.47045326 eV energy without entropy = -413.48298847 energy(sigma->0) = -413.47463166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15502 total energy-change (2. order) :-0.7238595E+00 (-0.1821802E-01) number of electron 674.0000009 magnetization 6.1653766 augmentation part 199.8901388 magnetization 5.1427694 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.339196 electrons x Angstroem Tr[quadrupol] -14420.189864 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003366 eV added-field ion interaction -19.064936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39071E+00 rms(broyden)= 0.39071E+00 rms(prec ) = 0.41491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2334 13.7849 2.4738 2.4738 2.0366 1.8035 1.8035 0.8906 0.8906 0.9398 0.9398 0.5603 0.5603 0.6780 0.6780 0.5298 0.5298 0.1195 0.3440 0.3440 0.3066 0.3032 0.3032 0.2521 0.2464 0.1985 0.1942 0.1838 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.58400141 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403551.59469548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71457457 PAW double counting = 61583.15404132 -59958.41073043 entropy T*S EENTRO = 0.00671755 eigenvalues EBANDS = -2290.86478154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.19431273 eV energy without entropy = -414.20103028 energy(sigma->0) = -414.19655191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15563 total energy-change (2. order) :-0.5381651E+00 (-0.1658057E-01) number of electron 674.0000009 magnetization 3.1568539 augmentation part 199.9717907 magnetization 2.2621884 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.451246 electrons x Angstroem Tr[quadrupol] -14421.422515 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005957 eV added-field ion interaction -13.245729 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36340E+00 rms(broyden)= 0.36339E+00 rms(prec ) = 0.38573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3695 18.2494 2.4370 2.4370 1.9306 1.9306 1.8825 1.1275 1.1275 0.8659 0.8659 0.5603 0.5603 0.6868 0.6868 0.5347 0.5347 0.1195 0.3561 0.3561 0.3169 0.3169 0.3070 0.2833 0.2528 0.2465 0.1985 0.1942 0.1837 0.1670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.40061741 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403549.58227094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.04858862 PAW double counting = 61612.89316663 -59989.24849141 entropy T*S EENTRO = 0.00567319 eigenvalues EBANDS = -2297.46632122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.73247785 eV energy without entropy = -414.73815103 energy(sigma->0) = -414.73436891 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15010 total energy-change (2. order) :-0.3384661E+00 (-0.1125280E-01) number of electron 674.0000009 magnetization 1.6993709 augmentation part 200.0354472 magnetization 1.3566326 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.523735 electrons x Angstroem Tr[quadrupol] -14421.931801 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008025 eV added-field ion interaction -30.999820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33008E+00 rms(broyden)= 0.33008E+00 rms(prec ) = 0.35756E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4404 21.0598 2.3408 2.3408 2.1490 2.1490 1.7311 1.2316 1.2316 0.8424 0.8424 0.5604 0.5604 0.6962 0.6962 0.5372 0.5372 0.5114 0.1195 0.3364 0.3364 0.3381 0.2988 0.2988 0.2532 0.2465 0.2228 0.1985 0.1942 0.1837 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.64445920 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403556.03434124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56909159 PAW double counting = 61612.02002486 -59989.15057970 entropy T*S EENTRO = 0.00020876 eigenvalues EBANDS = -2272.33636729 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.07094395 eV energy without entropy = -415.07115271 energy(sigma->0) = -415.07101353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12742 total energy-change (2. order) :-0.4838533E-01 (-0.2608763E-02) number of electron 674.0000009 magnetization 1.0888596 augmentation part 200.0519958 magnetization 1.0790066 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.555028 electrons x Angstroem Tr[quadrupol] -14421.986001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009012 eV added-field ion interaction -39.476019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29488E+00 rms(broyden)= 0.29488E+00 rms(prec ) = 0.32385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4539 22.2768 2.2945 2.2945 2.2950 2.2950 1.6625 1.2768 1.2768 0.8530 0.8530 0.7342 0.7342 0.5604 0.5604 0.6196 0.5235 0.5235 0.1195 0.3382 0.3382 0.3375 0.2979 0.2979 0.2853 0.2523 0.2462 0.1985 0.1942 0.1668 0.1841 0.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.16727219 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403556.74025486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.41674935 PAW double counting = 61623.07842860 -60000.60555721 entropy T*S EENTRO = 0.00112076 eigenvalues EBANDS = -2262.65364798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.11932928 eV energy without entropy = -415.12045004 energy(sigma->0) = -415.11970287 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11095 total energy-change (2. order) :-0.1057117E+00 (-0.1083365E-02) number of electron 674.0000009 magnetization 1.0553992 augmentation part 200.0598437 magnetization 1.1733443 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.566911 electrons x Angstroem Tr[quadrupol] -14421.945230 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009402 eV added-field ion interaction -42.012671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23951E+00 rms(broyden)= 0.23951E+00 rms(prec ) = 0.26157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4512 22.8340 2.2906 2.2906 2.3486 2.3486 1.6544 1.3291 1.3291 0.9057 0.9057 0.7570 0.7570 0.5603 0.5603 0.6264 0.5376 0.5376 0.4643 0.1195 0.3494 0.3494 0.3100 0.3070 0.3070 0.2463 0.2511 0.2511 0.1985 0.1942 0.1837 0.1693 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.63023069 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403551.73657691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.20573898 PAW double counting = 61639.48683321 -60017.29846016 entropy T*S EENTRO = 0.00063262 eigenvalues EBANDS = -2264.72999923 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.22504094 eV energy without entropy = -415.22567356 energy(sigma->0) = -415.22525182 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10887 total energy-change (2. order) :-0.2571241E+00 (-0.9270174E-03) number of electron 674.0000009 magnetization 1.0420895 augmentation part 200.0757447 magnetization 1.1439144 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.547588 electrons x Angstroem Tr[quadrupol] -14421.615358 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008772 eV added-field ion interaction -42.214476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18736E+00 rms(broyden)= 0.18736E+00 rms(prec ) = 0.20235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4551 23.4470 2.2723 2.2723 2.3366 2.3366 1.8708 1.3603 1.3603 1.0219 1.0219 0.7527 0.7527 0.5603 0.5603 0.6551 0.6551 0.5392 0.5392 0.1195 0.3536 0.3536 0.3176 0.3176 0.2971 0.2971 0.2531 0.2467 0.2397 0.1985 0.1942 0.1837 0.1675 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.42905574 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403539.71574672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83168692 PAW double counting = 61655.41516115 -60033.45169565 entropy T*S EENTRO = 0.00021040 eigenvalues EBANDS = -2276.20739679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.48216507 eV energy without entropy = -415.48237548 energy(sigma->0) = -415.48223521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11144 total energy-change (2. order) :-0.3036867E+00 (-0.9643829E-03) number of electron 674.0000009 magnetization 1.1135206 augmentation part 200.1029024 magnetization 1.1858213 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.509772 electrons x Angstroem Tr[quadrupol] -14421.228382 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007602 eV added-field ion interaction -37.778193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14524E+00 rms(broyden)= 0.14524E+00 rms(prec ) = 0.15728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 23.5539 2.2574 2.2574 2.4625 2.4625 2.0032 1.3228 1.3228 1.0644 1.0644 0.7617 0.7617 0.5603 0.5603 0.6870 0.6870 0.5194 0.5194 0.1195 0.3850 0.3850 0.3359 0.3359 0.3019 0.3019 0.2974 0.2516 0.2467 0.2359 0.1985 0.1942 0.1837 0.1673 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.86650780 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403520.60561711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.39298897 PAW double counting = 61662.80450897 -60040.98307857 entropy T*S EENTRO = -0.00065834 eigenvalues EBANDS = -2299.47706333 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.78585174 eV energy without entropy = -415.78519340 energy(sigma->0) = -415.78563229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10600 total energy-change (2. order) :-0.1820623E+00 (-0.4567347E-03) number of electron 674.0000009 magnetization 1.2939696 augmentation part 200.1192141 magnetization 1.3262119 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.477225 electrons x Angstroem Tr[quadrupol] -14420.871948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006663 eV added-field ion interaction -33.942334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12058E+00 rms(broyden)= 0.12058E+00 rms(prec ) = 0.13133E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4217 23.4514 2.5913 2.5913 2.2564 2.2564 2.0634 1.3514 1.3514 1.0863 1.0863 0.7871 0.7871 0.7094 0.7094 0.5604 0.5604 0.5519 0.5026 0.5026 0.1195 0.3714 0.3486 0.3486 0.3072 0.3072 0.3056 0.2527 0.2527 0.2471 0.2335 0.1985 0.1942 0.1837 0.1673 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.70330739 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403505.16660793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.12741855 PAW double counting = 61668.83654542 -60047.08409951 entropy T*S EENTRO = -0.00114229 eigenvalues EBANDS = -2318.59989550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.96791401 eV energy without entropy = -415.96677172 energy(sigma->0) = -415.96753324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10857 total energy-change (2. order) :-0.1313412E+00 (-0.4286110E-03) number of electron 674.0000009 magnetization 1.8068067 augmentation part 200.1346751 magnetization 1.7761536 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.436874 electrons x Angstroem Tr[quadrupol] -14420.394357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005584 eV added-field ion interaction -29.768942 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10178E+00 rms(broyden)= 0.10178E+00 rms(prec ) = 0.11127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 23.1509 2.8116 2.8116 2.2607 2.2607 2.1255 1.4431 1.4431 1.1261 1.1261 0.8132 0.8132 0.7540 0.7540 0.5604 0.5604 0.6050 0.5396 0.5396 0.4299 0.1195 0.3481 0.3481 0.3203 0.3073 0.3073 0.2865 0.2525 0.2467 0.2372 0.1985 0.1942 0.1837 0.1781 0.1673 0.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.87777808 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403487.61752824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92018450 PAW double counting = 61676.26507614 -60054.56227916 entropy T*S EENTRO = -0.00126865 eigenvalues EBANDS = -2340.19777777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.09925522 eV energy without entropy = -416.09798657 energy(sigma->0) = -416.09883234 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12563 total energy-change (2. order) :-0.1484324E+00 (-0.1272359E-02) number of electron 674.0000009 magnetization 2.1248589 augmentation part 200.1645733 magnetization 1.9424835 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.342718 electrons x Angstroem Tr[quadrupol] -14419.175944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003436 eV added-field ion interaction -22.330540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67016E-01 rms(broyden)= 0.67012E-01 rms(prec ) = 0.72109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4126 22.8328 3.1648 3.1648 2.2578 2.2578 2.2318 1.4279 1.4279 1.3076 1.3076 0.8004 0.8004 0.8246 0.8246 0.5603 0.5603 0.6118 0.6118 0.5495 0.5495 0.1195 0.3547 0.3547 0.3301 0.3301 0.3041 0.3041 0.2826 0.2522 0.2467 0.2359 0.1985 0.1942 0.1837 0.1643 0.1672 0.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1331.31832730 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403449.46664352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.62966293 PAW double counting = 61693.21735533 -60071.60678517 entropy T*S EENTRO = -0.00126500 eigenvalues EBANDS = -2385.55489937 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24768764 eV energy without entropy = -416.24642264 energy(sigma->0) = -416.24726597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13040 total energy-change (2. order) :-0.7521457E-01 (-0.1504933E-02) number of electron 674.0000009 magnetization 1.8318638 augmentation part 200.1982857 magnetization 1.5394132 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.238548 electrons x Angstroem Tr[quadrupol] -14417.673562 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001665 eV added-field ion interaction -14.119615 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71159E-01 rms(broyden)= 0.71154E-01 rms(prec ) = 0.72629E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4204 22.8811 3.4207 3.4207 2.5422 2.2668 2.2668 1.7794 1.3585 1.3585 1.1874 0.7946 0.7946 0.8395 0.8395 0.7750 0.5603 0.5603 0.7093 0.5264 0.5264 0.1195 0.4089 0.3442 0.3442 0.3472 0.3084 0.3038 0.3038 0.2745 0.2525 0.2467 0.2360 0.1985 0.1942 0.1837 0.1643 0.1669 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.53102350 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403404.10025862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.40690767 PAW double counting = 61710.81662906 -60089.30893275 entropy T*S EENTRO = -0.00031020 eigenvalues EBANDS = -2438.88452075 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32290221 eV energy without entropy = -416.32259201 energy(sigma->0) = -416.32279881 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12361 total energy-change (2. order) :-0.5097105E-01 (-0.1002989E-02) number of electron 674.0000009 magnetization 1.0244272 augmentation part 200.2239184 magnetization 0.7534433 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.161505 electrons x Angstroem Tr[quadrupol] -14416.417100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000763 eV added-field ion interaction -8.595730 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71661E-01 rms(broyden)= 0.71658E-01 rms(prec ) = 0.73625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4516 23.3109 5.3954 2.2813 2.2813 2.4501 2.4501 2.3071 1.3720 1.3720 1.1567 1.1567 0.8064 0.8064 0.7752 0.7752 0.5603 0.5603 0.7037 0.5442 0.5442 0.5266 0.1195 0.3623 0.3489 0.3489 0.3263 0.3054 0.3054 0.2910 0.2596 0.2524 0.2466 0.2357 0.1985 0.1942 0.1837 0.1643 0.1677 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.05581088 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403367.33449405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.24934012 PAW double counting = 61723.12818802 -60101.70505606 entropy T*S EENTRO = -0.00041190 eigenvalues EBANDS = -2480.98381013 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.37387326 eV energy without entropy = -416.37346136 energy(sigma->0) = -416.37373596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11470 total energy-change (2. order) :-0.8430502E-01 (-0.6062262E-03) number of electron 674.0000009 magnetization 0.4792706 augmentation part 200.2329710 magnetization 0.3494826 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.125330 electrons x Angstroem Tr[quadrupol] -14415.678209 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000460 eV added-field ion interaction -5.922511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47311E-01 rms(broyden)= 0.47310E-01 rms(prec ) = 0.48960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4501 23.5446 5.6889 2.8100 2.2847 2.2847 2.2588 2.2588 1.3784 1.3784 1.2669 1.2669 0.8124 0.8124 0.7865 0.7865 0.5603 0.5603 0.6784 0.6004 0.5517 0.5517 0.1195 0.3971 0.3971 0.3455 0.3455 0.3201 0.3046 0.3046 0.2865 0.2523 0.2523 0.2470 0.2357 0.1985 0.1942 0.1837 0.1643 0.1677 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.72933301 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403347.00184341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11715999 PAW double counting = 61729.31043873 -60107.91496283 entropy T*S EENTRO = -0.00133159 eigenvalues EBANDS = -2503.91353205 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.45817828 eV energy without entropy = -416.45684669 energy(sigma->0) = -416.45773442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10892 total energy-change (2. order) :-0.5832477E-01 (-0.3196659E-03) number of electron 674.0000009 magnetization 0.2520566 augmentation part 200.2286888 magnetization 0.2279624 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.119972 electrons x Angstroem Tr[quadrupol] -14415.414546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000421 eV added-field ion interaction -5.311383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33386E-01 rms(broyden)= 0.33385E-01 rms(prec ) = 0.35995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4535 23.7419 5.5386 3.1711 2.2854 2.2854 2.3595 2.3595 1.4224 1.4224 1.3472 1.3472 0.8098 0.8098 0.8169 0.8169 0.5603 0.5603 0.7502 0.7502 0.5628 0.5304 0.5304 0.4032 0.1195 0.3465 0.3465 0.3335 0.3107 0.3053 0.3053 0.2852 0.2521 0.2462 0.2486 0.2359 0.1985 0.1942 0.1837 0.1643 0.1677 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.34049948 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403341.62948729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.05904958 PAW double counting = 61730.99238093 -60109.57834307 entropy T*S EENTRO = -0.00161999 eigenvalues EBANDS = -2509.91554255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.51650305 eV energy without entropy = -416.51488307 energy(sigma->0) = -416.51596306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11315 total energy-change (2. order) :-0.6476971E-01 (-0.4024434E-03) number of electron 674.0000009 magnetization -0.0059541 augmentation part 200.2185716 magnetization 0.0098303 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.118821 electrons x Angstroem Tr[quadrupol] -14415.166350 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000413 eV added-field ion interaction -4.905898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24561E-01 rms(broyden)= 0.24561E-01 rms(prec ) = 0.27927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4788 24.2466 6.2679 2.7705 2.7705 2.6511 2.2869 2.2869 1.4198 1.4198 1.4133 1.4133 0.9280 0.9280 0.8071 0.8071 0.8057 0.8057 0.5603 0.5603 0.6273 0.5365 0.5365 0.4877 0.1195 0.3799 0.3476 0.3476 0.3053 0.3053 0.3200 0.3123 0.2797 0.2523 0.2473 0.2457 0.2357 0.1985 0.1942 0.1837 0.1643 0.1677 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.74599228 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403338.51872537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.01118436 PAW double counting = 61728.99675182 -60107.51855540 entropy T*S EENTRO = -0.00157893 eigenvalues EBANDS = -2513.51290139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.58127276 eV energy without entropy = -416.57969383 energy(sigma->0) = -416.58074645 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11570 total energy-change (2. order) :-0.4781757E-01 (-0.4053862E-03) number of electron 674.0000009 magnetization -0.0540615 augmentation part 200.2129085 magnetization -0.0032341 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.114170 electrons x Angstroem Tr[quadrupol] -14414.793886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000381 eV added-field ion interaction -4.713878 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19985E-01 rms(broyden)= 0.19985E-01 rms(prec ) = 0.22205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4910 24.4045 7.1538 3.0412 3.0412 2.2864 2.2864 1.8745 1.8745 1.4037 1.4037 1.3081 1.3081 0.9218 0.8074 0.8074 0.7973 0.7973 0.5603 0.5603 0.6406 0.5424 0.5424 0.5198 0.4733 0.1195 0.3649 0.3474 0.3474 0.3239 0.3051 0.3051 0.3073 0.2790 0.2523 0.2470 0.2460 0.2357 0.1985 0.1942 0.1837 0.1643 0.1677 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.93804473 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403331.90262331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.96290344 PAW double counting = 61725.18783707 -60103.66125688 entropy T*S EENTRO = -0.00152406 eigenvalues EBANDS = -2520.36903120 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.62909033 eV energy without entropy = -416.62756627 energy(sigma->0) = -416.62858231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11281 total energy-change (2. order) :-0.4385170E-01 (-0.2169249E-03) number of electron 674.0000009 magnetization 0.1111802 augmentation part 200.2119814 magnetization 0.1561649 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.109367 electrons x Angstroem Tr[quadrupol] -14414.493401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000350 eV added-field ion interaction -4.189257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16500E-01 rms(broyden)= 0.16500E-01 rms(prec ) = 0.17755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 24.2611 8.3216 3.2033 3.2033 2.2875 2.2875 2.0977 2.0977 1.3986 1.3986 1.3542 1.3542 0.8065 0.8065 0.8183 0.8183 0.8590 0.5603 0.5603 0.7134 0.7134 0.5340 0.5340 0.5170 0.1195 0.3805 0.3462 0.3462 0.3486 0.3058 0.3058 0.3149 0.3032 0.2788 0.2523 0.2472 0.2457 0.2357 0.1985 0.1942 0.1837 0.1643 0.1677 0.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.46269669 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403326.00854667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.91398946 PAW double counting = 61723.94647299 -60102.41019326 entropy T*S EENTRO = -0.00153402 eigenvalues EBANDS = -2526.79238710 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.67294204 eV energy without entropy = -416.67140801 energy(sigma->0) = -416.67243069 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11720 total energy-change (2. order) :-0.5417412E-01 (-0.2142632E-03) number of electron 674.0000009 magnetization 0.0071416 augmentation part 200.2103866 magnetization 0.0057553 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.108813 electrons x Angstroem Tr[quadrupol] -14414.263991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000346 eV added-field ion interaction -4.168025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12220E-01 rms(broyden)= 0.12220E-01 rms(prec ) = 0.13499E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5392 24.2604 8.8304 2.0961 2.0961 2.7644 2.2153 2.2153 2.1448 1.2843 1.2843 0.7742 0.7742 0.9443 0.8376 0.8376 0.7975 0.5962 0.5962 0.5288 0.4510 0.4510 0.3769 0.3538 0.3538 0.1381 0.3156 0.3156 0.3100 0.2930 0.2783 0.2530 0.2478 0.2447 0.2356 0.1989 0.1943 0.1804 0.1648 0.1665 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.48393218 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403322.85977289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86238516 PAW double counting = 61724.40206037 -60102.87436798 entropy T*S EENTRO = -0.00163540 eigenvalues EBANDS = -2529.95627746 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.72711616 eV energy without entropy = -416.72548075 energy(sigma->0) = -416.72657102 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11213 total energy-change (2. order) :-0.2205623E-01 (-0.9990812E-04) number of electron 674.0000009 magnetization 0.0657623 augmentation part 200.2039999 magnetization 0.0852758 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.133992 electrons x Angstroem Tr[quadrupol] -14414.459372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000525 eV added-field ion interaction -5.132521 eV (added to PSCEN) Broyden mixing: rms(total) = 0.88452E-02 rms(broyden)= 0.88436E-02 rms(prec ) = 0.10118E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5475 24.1852 9.7039 2.1041 2.1041 2.7577 2.2890 2.2890 2.2549 1.2897 1.2897 1.1882 0.7729 0.7729 0.9177 0.8340 0.8340 0.6222 0.6222 0.5240 0.4891 0.4891 0.3800 0.3606 0.3606 0.1430 0.3199 0.3199 0.3255 0.1989 0.1944 0.1791 0.1652 0.1662 0.1677 0.2997 0.2796 0.2754 0.2359 0.2528 0.2439 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.51925769 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403329.38133163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86494498 PAW double counting = 61720.19805986 -60098.65544592 entropy T*S EENTRO = -0.00160505 eigenvalues EBANDS = -2522.50961218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.74917238 eV energy without entropy = -416.74756734 energy(sigma->0) = -416.74863737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10952 total energy-change (2. order) :-0.4525692E-01 (-0.6121362E-04) number of electron 674.0000009 magnetization 0.0573610 augmentation part 200.2017317 magnetization 0.0571379 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.140590 electrons x Angstroem Tr[quadrupol] -14414.446386 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000578 eV added-field ion interaction -5.385245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60476E-02 rms(broyden)= 0.60469E-02 rms(prec ) = 0.66612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5561 24.1512 10.4710 2.1034 2.1034 2.7552 2.3647 2.3647 2.3224 1.4884 1.2895 1.2895 0.7732 0.7732 0.9492 0.8807 0.8807 0.6508 0.6508 0.5513 0.5513 0.5233 0.1368 0.3819 0.3819 0.3558 0.3558 0.1804 0.1648 0.1665 0.1677 0.1944 0.1989 0.3190 0.3190 0.3199 0.2989 0.2810 0.2635 0.2528 0.2358 0.2475 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.26648045 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403329.99620060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82318026 PAW double counting = 61720.49644116 -60098.96577491 entropy T*S EENTRO = -0.00167318 eigenvalues EBANDS = -2521.63344234 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79442930 eV energy without entropy = -416.79275612 energy(sigma->0) = -416.79387157 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10556 total energy-change (2. order) :-0.3370015E-01 (-0.3317666E-04) number of electron 674.0000009 magnetization 0.0312281 augmentation part 200.2005748 magnetization 0.0272120 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.149310 electrons x Angstroem Tr[quadrupol] -14414.475096 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000652 eV added-field ion interaction -5.719266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48267E-02 rms(broyden)= 0.48261E-02 rms(prec ) = 0.54069E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5607 24.1091 11.1271 2.1036 2.1036 2.4805 2.4805 2.6828 2.5481 1.6381 1.2793 1.2793 1.0864 0.7743 0.7743 0.8762 0.8762 0.6939 0.6939 0.5813 0.5813 0.5230 0.1410 0.3874 0.3943 0.3571 0.3571 0.3522 0.1800 0.1654 0.1661 0.1677 0.1990 0.1945 0.3184 0.3184 0.3072 0.2959 0.2807 0.2360 0.2575 0.2439 0.2468 0.2521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.93238524 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403331.13886781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.79300295 PAW double counting = 61719.70936431 -60098.18079876 entropy T*S EENTRO = -0.00170965 eigenvalues EBANDS = -2520.15806560 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.82812945 eV energy without entropy = -416.82641980 energy(sigma->0) = -416.82755956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9950 total energy-change (2. order) :-0.1596203E-01 (-0.1805816E-04) number of electron 674.0000009 magnetization 0.0384738 augmentation part 200.2000645 magnetization 0.0363663 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.158577 electrons x Angstroem Tr[quadrupol] -14414.521441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000736 eV added-field ion interaction -6.074215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49685E-02 rms(broyden)= 0.49680E-02 rms(prec ) = 0.66094E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5662 24.0277 11.6192 2.7824 2.7824 2.6017 2.6017 2.1083 2.1083 1.4898 1.4898 1.2696 1.2696 0.7732 0.7732 0.8518 0.8518 0.8178 0.6421 0.6421 0.5594 0.5594 0.5229 0.3948 0.3778 0.3572 0.3572 0.1426 0.1802 0.1659 0.1659 0.1677 0.1945 0.1990 0.3202 0.3202 0.3245 0.3035 0.2863 0.2801 0.2360 0.2528 0.2437 0.2502 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.57735338 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403332.47674490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77997299 PAW double counting = 61718.27659962 -60096.74222937 entropy T*S EENTRO = -0.00169353 eigenvalues EBANDS = -2518.47390955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84409148 eV energy without entropy = -416.84239795 energy(sigma->0) = -416.84352697 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9169 total energy-change (2. order) :-0.4207160E-02 (-0.8763879E-05) number of electron 674.0000009 magnetization 0.0391388 augmentation part 200.1999642 magnetization 0.0332353 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.165060 electrons x Angstroem Tr[quadrupol] -14414.490738 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000797 eV added-field ion interaction -7.800002 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42633E-02 rms(broyden)= 0.42630E-02 rms(prec ) = 0.57955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2931 15.9069 7.4804 2.9351 1.8913 1.8913 2.3089 2.3089 1.6114 1.6114 1.4157 1.2502 0.7192 0.7192 0.8710 0.7117 0.7117 0.5754 0.5787 0.5250 0.4349 0.3685 0.3685 0.3700 0.3559 0.1636 0.1667 0.1677 0.1919 0.1919 0.1940 0.3184 0.3086 0.3086 0.3050 0.2769 0.2269 0.2388 0.2492 0.2492 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.85150433 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403333.64370625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.77765331 PAW double counting = 61717.44569469 -60095.90741373 entropy T*S EENTRO = -0.00170225 eigenvalues EBANDS = -2515.58688861 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84829864 eV energy without entropy = -416.84659639 energy(sigma->0) = -416.84773122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7550 total energy-change (2. order) : 0.1899966E-02 (-0.2995426E-05) number of electron 674.0000009 magnetization -0.0312237 augmentation part 200.2011577 magnetization -0.0364607 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.165145 electrons x Angstroem Tr[quadrupol] -14414.456861 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000798 eV added-field ion interaction -9.282190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32437E-02 rms(broyden)= 0.32434E-02 rms(prec ) = 0.35132E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2927 16.1101 7.7402 3.1443 1.8100 1.8100 2.2845 2.2845 1.6868 1.6868 1.5871 1.2114 0.8093 0.8093 0.8774 0.7207 0.7207 0.5801 0.5801 0.5049 0.5049 0.1127 0.4003 0.4003 0.3710 0.1953 0.1812 0.1647 0.1666 0.1677 0.3538 0.3281 0.3133 0.3085 0.3085 0.2272 0.2854 0.2755 0.2367 0.2486 0.2486 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.36931591 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403334.35961702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78155648 PAW double counting = 61717.36890373 -60095.83002228 entropy T*S EENTRO = -0.00166179 eigenvalues EBANDS = -2513.39143358 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84639868 eV energy without entropy = -416.84473689 energy(sigma->0) = -416.84584475 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7771 total energy-change (2. order) :-0.2631470E-02 (-0.3952327E-05) number of electron 674.0000009 magnetization -0.0323313 augmentation part 200.2005567 magnetization -0.0235264 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.169739 electrons x Angstroem Tr[quadrupol] -14414.482725 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000843 eV added-field ion interaction -9.540400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24449E-02 rms(broyden)= 0.24446E-02 rms(prec ) = 0.28708E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3302 16.1086 8.9003 3.6598 1.8675 1.8675 2.3441 2.3441 1.8745 1.6064 1.6064 1.3494 0.9731 0.7891 0.7891 0.7122 0.7122 0.6429 0.6429 0.5898 0.5319 0.4547 0.1196 0.3894 0.3894 0.1809 0.1650 0.1665 0.1677 0.1952 0.3531 0.3531 0.3274 0.3116 0.3116 0.3102 0.2276 0.2802 0.2749 0.2364 0.2483 0.2483 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.11106042 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403335.15363642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78034480 PAW double counting = 61717.21342486 -60095.67558341 entropy T*S EENTRO = -0.00168144 eigenvalues EBANDS = -2512.33951882 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84903015 eV energy without entropy = -416.84734870 energy(sigma->0) = -416.84846966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7747 total energy-change (2. order) :-0.1576253E-02 (-0.3488622E-05) number of electron 674.0000009 magnetization -0.0261838 augmentation part 200.2001770 magnetization -0.0181374 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.173841 electrons x Angstroem Tr[quadrupol] -14414.510824 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000884 eV added-field ion interaction -9.770950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24357E-02 rms(broyden)= 0.24355E-02 rms(prec ) = 0.28707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 16.2140 8.8658 3.9148 1.8624 1.8624 2.3838 2.3838 1.8535 1.6331 1.6331 1.3915 1.0812 0.7790 0.7790 0.8751 0.7113 0.7113 0.5834 0.5763 0.5763 0.4706 0.4706 0.1212 0.4056 0.1650 0.1665 0.1678 0.1808 0.1946 0.3677 0.3545 0.3217 0.3217 0.3117 0.3036 0.3036 0.2268 0.2783 0.2733 0.2363 0.2484 0.2484 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.88046936 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403336.12047810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78200260 PAW double counting = 61717.38388588 -60095.84751648 entropy T*S EENTRO = -0.00169528 eigenvalues EBANDS = -2511.14383425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85060640 eV energy without entropy = -416.84891112 energy(sigma->0) = -416.85004131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6615 total energy-change (2. order) :-0.3451498E-03 (-0.9438643E-06) number of electron 674.0000009 magnetization -0.0179448 augmentation part 200.2004814 magnetization -0.0115896 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.175725 electrons x Angstroem Tr[quadrupol] -14414.534875 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000903 eV added-field ion interaction -9.876846 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17577E-02 rms(broyden)= 0.17575E-02 rms(prec ) = 0.18481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3298 16.2941 9.1456 4.1042 1.8497 1.8497 2.3967 2.3967 1.8007 1.6983 1.6983 1.5087 1.3056 0.7824 0.7824 0.9295 0.7060 0.7060 0.6072 0.6072 0.5828 0.5191 0.1083 0.4277 0.4277 0.3971 0.1648 0.1665 0.1678 0.1811 0.1947 0.3603 0.3365 0.3272 0.3065 0.3065 0.3087 0.3034 0.2269 0.2783 0.2721 0.2361 0.2483 0.2483 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.77455391 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403336.71405237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78271954 PAW double counting = 61717.45748461 -60095.92295130 entropy T*S EENTRO = -0.00168587 eigenvalues EBANDS = -2510.44357994 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85095155 eV energy without entropy = -416.84926568 energy(sigma->0) = -416.85038959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6028 total energy-change (2. order) :-0.1541963E-03 (-0.5319877E-06) number of electron 674.0000009 magnetization -0.0046997 augmentation part 200.2006497 magnetization -0.0002276 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.177293 electrons x Angstroem Tr[quadrupol] -14414.554790 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000920 eV added-field ion interaction -9.965004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12362E-02 rms(broyden)= 0.12358E-02 rms(prec ) = 0.13122E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 13.0008 8.7937 4.0890 2.3534 2.3534 1.8294 1.8294 1.6870 1.4937 1.4937 1.2827 0.9054 0.7142 0.7142 0.7134 0.7134 0.6239 0.6000 0.5008 0.5008 0.1325 0.4105 0.3900 0.3900 0.1798 0.1654 0.1654 0.1678 0.3535 0.3288 0.3131 0.3131 0.2830 0.2788 0.2310 0.2660 0.2365 0.2493 0.2493 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.68638040 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403337.22382478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78344906 PAW double counting = 61717.58206174 -60096.04886748 entropy T*S EENTRO = -0.00168477 eigenvalues EBANDS = -2509.84517978 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85110574 eV energy without entropy = -416.84942097 energy(sigma->0) = -416.85054415 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6220 total energy-change (2. order) :-0.8312161E-04 (-0.3655414E-06) number of electron 674.0000009 magnetization 0.0097019 augmentation part 200.2005397 magnetization 0.0113481 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.178449 electrons x Angstroem Tr[quadrupol] -14414.539480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000932 eV added-field ion interaction -10.562374 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86429E-03 rms(broyden)= 0.86378E-03 rms(prec ) = 0.11500E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2988 12.8819 9.6550 4.1199 2.4481 2.4481 1.7863 1.7863 1.6797 1.6797 1.5505 1.2842 0.9452 0.7188 0.7188 0.7261 0.7261 0.6607 0.6607 0.5840 0.4870 0.4870 0.3896 0.3896 0.3601 0.1256 0.1798 0.1653 0.1653 0.1678 0.3292 0.3157 0.3117 0.3024 0.2804 0.2721 0.2303 0.2363 0.2517 0.2517 0.2488 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.08899816 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403337.56489330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78418491 PAW double counting = 61717.65911077 -60096.12564612 entropy T*S EENTRO = -0.00169047 eigenvalues EBANDS = -2508.90781270 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85118887 eV energy without entropy = -416.84949839 energy(sigma->0) = -416.85062537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5904 total energy-change (2. order) :-0.1598652E-03 (-0.3461482E-06) number of electron 674.0000009 magnetization 0.0054589 augmentation part 200.2003278 magnetization 0.0038225 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.179305 electrons x Angstroem Tr[quadrupol] -14414.522724 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000941 eV added-field ion interaction -11.148027 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62983E-03 rms(broyden)= 0.62916E-03 rms(prec ) = 0.80474E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2971 13.2655 9.4953 4.2762 2.4535 2.4535 1.7402 1.7402 1.8087 1.8087 1.5233 1.2519 1.1667 0.7182 0.7182 0.8479 0.6959 0.6959 0.6815 0.5541 0.5018 0.5018 0.1253 0.3931 0.3931 0.3858 0.1799 0.1653 0.1653 0.1678 0.3490 0.3167 0.3116 0.3116 0.3063 0.2285 0.2805 0.2724 0.2361 0.2490 0.2490 0.2486 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.50333639 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403337.88216379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78487882 PAW double counting = 61717.78209504 -60096.24815416 entropy T*S EENTRO = -0.00169572 eigenvalues EBANDS = -2508.00620518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85134873 eV energy without entropy = -416.84965301 energy(sigma->0) = -416.85078349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3632 total energy-change (2. order) :-0.9486161E-04 (-0.1109403E-06) number of electron 674.0000009 magnetization 0.0002513 augmentation part 200.2003706 magnetization -0.0006559 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.179819 electrons x Angstroem Tr[quadrupol] -14414.532592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000946 eV added-field ion interaction -11.179964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30847E-03 rms(broyden)= 0.30710E-03 rms(prec ) = 0.36101E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3020 13.2784 9.5320 4.3436 2.4493 2.4493 1.7332 1.7332 2.0492 2.0492 1.6467 1.3719 1.1958 0.9030 0.7226 0.7226 0.7123 0.7123 0.6542 0.6349 0.5614 0.5016 0.5016 0.1153 0.3920 0.3920 0.3778 0.1648 0.1658 0.1678 0.1803 0.3391 0.3155 0.3117 0.3054 0.2968 0.2263 0.2803 0.2725 0.2359 0.2500 0.2500 0.2427 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.47139340 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403338.10379103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78492904 PAW double counting = 61717.71843095 -60096.18436093 entropy T*S EENTRO = -0.00169358 eigenvalues EBANDS = -2507.75291131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85144359 eV energy without entropy = -416.84975002 energy(sigma->0) = -416.85087907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4099 total energy-change (2. order) :-0.9945333E-04 (-0.1250570E-06) number of electron 674.0000009 magnetization 0.0010274 augmentation part 200.2004459 magnetization 0.0011648 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.180503 electrons x Angstroem Tr[quadrupol] -14414.513233 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000953 eV added-field ion interaction -11.761096 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20605E-03 rms(broyden)= 0.20403E-03 rms(prec ) = 0.25258E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 13.2542 9.5671 4.6086 2.5883 2.5883 1.7839 1.7839 2.3143 1.7940 1.7940 1.3763 1.1960 0.7217 0.7217 0.9028 0.7931 0.7150 0.7150 0.6874 0.5535 0.5535 0.4745 0.4745 0.1169 0.3902 0.3902 0.3744 0.1648 0.1660 0.1679 0.1805 0.3371 0.2237 0.3169 0.3121 0.3038 0.2930 0.2809 0.2726 0.2540 0.2358 0.2475 0.2422 0.2448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.89025436 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403338.29127997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78489417 PAW double counting = 61717.59136091 -60096.05678972 entropy T*S EENTRO = -0.00169143 eigenvalues EBANDS = -2506.98485124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85154305 eV energy without entropy = -416.84985162 energy(sigma->0) = -416.85097924 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4603 total energy-change (2. order) :-0.4661209E-04 (-0.1390550E-06) number of electron 674.0000009 magnetization 0.0017111 augmentation part 200.2005093 magnetization 0.0015799 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.179437 electrons x Angstroem Tr[quadrupol] -14414.873412 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000942 eV added-field ion interaction -4.731761 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11411E-02 rms(broyden)= 0.11407E-02 rms(prec ) = 0.17038E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2222 11.2247 7.8017 4.2850 2.5861 2.5861 1.9854 1.2033 1.2033 1.3596 1.2348 1.2348 1.0607 1.0607 0.8750 0.0194 0.7096 0.7096 0.5415 0.5415 0.6499 0.5514 0.4557 0.4557 0.3922 0.1641 0.1677 0.1666 0.2045 0.3647 0.3372 0.3239 0.3102 0.3008 0.3008 0.2799 0.2733 0.2351 0.2415 0.2460 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.91960015 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403338.46143527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78506765 PAW double counting = 61717.54657553 -60096.01172084 entropy T*S EENTRO = -0.00168967 eigenvalues EBANDS = -2513.84454708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85158966 eV energy without entropy = -416.84989999 energy(sigma->0) = -416.85102643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2626 total energy-change (2. order) :-0.8351017E-05 (-0.1447809E-07) number of electron 674.0000009 magnetization 0.0017111 augmentation part 200.2005093 magnetization 0.0015799 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -0.178732 electrons x Angstroem Tr[quadrupol] -14415.061330 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000935 eV added-field ion interaction -0.980289 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.67107988 Ewald energy TEWEN = 353408.26592656 -Hartree energ DENC = -403338.42337571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.78504043 PAW double counting = 61717.56470978 -60096.02992845 entropy T*S EENTRO = -0.00168895 eigenvalues EBANDS = -2517.63399486 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.85159801 eV energy without entropy = -416.84990906 energy(sigma->0) = -416.85103503 -------------------------------------------------------------------------------------------------------- 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 -73.8323 2 -73.8232 3 -73.8251 4 -73.8329 5 -73.8328 6 -73.8335 7 -73.8300 8 -73.8381 9 -73.8410 10 -73.8217 11 -73.8329 12 -73.8208 13 -73.8366 14 -73.8297 15 -73.8361 16 -73.8268 17 -74.3450 18 -74.3573 19 -74.3434 20 -74.3456 21 -74.3423 22 -74.3564 23 -74.3428 24 -74.3639 25 -74.3492 26 -74.3451 27 -74.3486 28 -74.3446 29 -74.3549 30 -74.3514 31 -74.3515 32 -74.3578 33 -74.3760 34 -74.3464 35 -74.3703 36 -74.3522 37 -74.3421 38 -74.3348 39 -74.3453 40 -74.3463 41 -74.3516 42 -74.3470 43 -74.3526 44 -74.3477 45 -74.3324 46 -74.3466 47 -74.3705 48 -74.3363 49 -73.8542 50 -73.8118 51 -73.8617 52 -73.8264 53 -73.8890 54 -73.8043 55 -73.8425 56 -73.8325 57 -73.8288 58 -73.8296 59 -73.8290 60 -73.8300 61 -73.8446 62 -73.8815 63 -73.8197 64 -73.8364 65 -40.1522 66 -39.5936 67 -39.5314 68 -40.0034 69 -76.7782 70 -76.3059 71 -76.5409 72 -76.3268 73 -94.8775 E-fermi : -0.1805 XC(G=0): -5.1498 alpha+bet : -5.3853 Fermi energy: -0.1805007331 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.5411 1.00000 2 -21.0810 1.00000 3 -20.8448 1.00000 4 -20.6779 1.00000 5 -10.6521 1.00000 6 -9.8834 1.00000 7 -9.7638 1.00000 8 -8.5340 1.00000 9 -8.4171 1.00000 10 -7.9476 1.00000 11 -7.9447 1.00000 12 -7.9425 1.00000 13 -7.9401 1.00000 14 -7.9369 1.00000 15 -7.9328 1.00000 16 -7.3131 1.00000 17 -7.2582 1.00000 18 -7.0173 1.00000 19 -7.0128 1.00000 20 -7.0090 1.00000 21 -6.9153 1.00000 22 -6.8722 1.00000 23 -6.8686 1.00000 24 -6.8674 1.00000 25 -6.8661 1.00000 26 -6.8579 1.00000 27 -6.8490 1.00000 28 -6.8461 1.00000 29 -6.8442 1.00000 30 -6.8119 1.00000 31 -6.6864 1.00000 32 -6.5596 1.00000 33 -6.4102 1.00000 34 -6.4068 1.00000 35 -6.4055 1.00000 36 -6.1277 1.00000 37 -6.1182 1.00000 38 -6.1095 1.00000 39 -6.1074 1.00000 40 -6.1024 1.00000 41 -6.1004 1.00000 42 -6.0981 1.00000 43 -6.0972 1.00000 44 -6.0954 1.00000 45 -6.0946 1.00000 46 -6.0908 1.00000 47 -6.0901 1.00000 48 -6.0875 1.00000 49 -6.0839 1.00000 50 -6.0833 1.00000 51 -6.0088 1.00000 52 -6.0021 1.00000 53 -5.9968 1.00000 54 -5.9484 1.00000 55 -5.9399 1.00000 56 -5.9384 1.00000 57 -5.9361 1.00000 58 -5.9344 1.00000 59 -5.9306 1.00000 60 -5.7778 1.00000 61 -5.7768 1.00000 62 -5.7439 1.00000 63 -5.7414 1.00000 64 -5.7391 1.00000 65 -5.7325 1.00000 66 -5.6404 1.00000 67 -5.6241 1.00000 68 -5.6161 1.00000 69 -5.6140 1.00000 70 -5.6124 1.00000 71 -5.6097 1.00000 72 -5.5765 1.00000 73 -5.3066 1.00000 74 -5.2710 1.00000 75 -5.2689 1.00000 76 -5.2665 1.00000 77 -5.2645 1.00000 78 -5.2583 1.00000 79 -5.2167 1.00000 80 -5.1736 1.00000 81 -5.1666 1.00000 82 -5.1323 1.00000 83 -5.1181 1.00000 84 -5.1114 1.00000 85 -5.1034 1.00000 86 -5.1009 1.00000 87 -5.0991 1.00000 88 -5.0808 1.00000 89 -5.0685 1.00000 90 -5.0644 1.00000 91 -5.0614 1.00000 92 -5.0605 1.00000 93 -5.0587 1.00000 94 -5.0238 1.00000 95 -4.6761 1.00000 96 -4.6674 1.00000 97 -4.6554 1.00000 98 -4.6528 1.00000 99 -4.6481 1.00000 100 -4.6429 1.00000 101 -4.6107 1.00000 102 -4.6038 1.00000 103 -4.5999 1.00000 104 -4.5965 1.00000 105 -4.5942 1.00000 106 -4.5923 1.00000 107 -4.5914 1.00000 108 -4.5896 1.00000 109 -4.5876 1.00000 110 -4.5868 1.00000 111 -4.5798 1.00000 112 -4.5586 1.00000 113 -4.4726 1.00000 114 -4.4633 1.00000 115 -4.4596 1.00000 116 -4.4592 1.00000 117 -4.4565 1.00000 118 -4.4542 1.00000 119 -4.2293 1.00000 120 -4.1978 1.00000 121 -4.1763 1.00000 122 -4.1737 1.00000 123 -4.1678 1.00000 124 -4.1594 1.00000 125 -4.1557 1.00000 126 -4.1535 1.00000 127 -4.1494 1.00000 128 -4.0852 1.00000 129 -4.0831 1.00000 130 -4.0771 1.00000 131 -4.0421 1.00000 132 -4.0276 1.00000 133 -4.0208 1.00000 134 -4.0167 1.00000 135 -4.0119 1.00000 136 -4.0015 1.00000 137 -4.0000 1.00000 138 -3.9560 1.00000 139 -3.8712 1.00000 140 -3.8659 1.00000 141 -3.8647 1.00000 142 -3.8605 1.00000 143 -3.8540 1.00000 144 -3.8501 1.00000 145 -3.8465 1.00000 146 -3.8460 1.00000 147 -3.8041 1.00000 148 -3.7354 1.00000 149 -3.7338 1.00000 150 -3.6662 1.00000 151 -3.6375 1.00000 152 -3.6336 1.00000 153 -3.6295 1.00000 154 -3.6244 1.00000 155 -3.6233 1.00000 156 -3.6058 1.00000 157 -3.5439 1.00000 158 -3.5403 1.00000 159 -3.5332 1.00000 160 -3.4106 1.00000 161 -3.3804 1.00000 162 -3.3778 1.00000 163 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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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-.555E+01 0.663E-04 0.221E-04 -.152E-01 ----------------------------------------------------------------------------------------------- -.691E+02 -.428E+02 -.221E+02 -.108E-11 -.369E-12 -.171E-10 0.691E+02 0.428E+02 0.182E+02 -.891E-03 0.104E-02 0.388E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00201 6.36600 0.01944 0.001431 -0.001940 -0.008648 9.61870 8.76649 0.01620 0.000730 -0.002047 -0.001297 8.23235 6.36676 0.01822 0.000556 -0.000847 -0.009774 6.84444 8.76703 0.02562 0.000414 -0.002759 -0.007202 12.38726 3.96455 0.02053 0.003971 -0.001876 -0.008267 11.00380 1.56229 0.03048 0.000952 -0.000777 0.000517 9.61786 3.96433 0.02160 0.000513 -0.001962 -0.011013 2.68872 1.56543 0.02150 0.000680 0.002535 -0.001856 15.16011 8.76631 0.03073 0.003403 -0.001472 -0.004811 13.77205 6.36749 0.01635 0.002793 -0.001822 -0.003270 12.38733 8.76584 0.02289 0.002609 -0.001963 0.000587 5.45893 6.36643 0.01562 0.002797 0.000379 -0.008025 8.23096 1.56244 0.02632 0.001787 -0.000738 -0.004754 6.84662 3.96360 0.01963 0.001465 -0.000675 -0.012646 5.46000 1.56312 0.02543 0.000887 -0.001434 -0.005763 4.07335 3.96406 0.01571 -0.000031 -0.000056 -0.011775 12.38791 7.16111 2.31720 0.002592 -0.001489 -0.005314 11.00388 4.75767 2.31591 0.004183 -0.000403 -0.016737 9.61868 7.16404 2.31326 0.004608 -0.003065 -0.011203 13.77410 4.76035 2.30760 0.004427 -0.001463 -0.005524 11.00372 9.56090 2.32309 0.003107 0.004183 -0.005936 4.07756 2.36200 2.31886 0.003531 0.004319 -0.001772 8.23465 9.56579 2.31391 -0.003139 0.008951 -0.019187 12.39298 2.35859 2.32237 -0.004159 0.003436 -0.000211 8.23200 4.76029 2.31051 -0.002725 -0.003154 -0.014502 6.84378 7.16130 2.31271 -0.000454 -0.003809 -0.009007 5.45881 4.75928 2.30614 -0.003741 -0.001154 -0.017213 15.16019 7.15920 2.31617 0.000325 -0.000600 -0.005546 9.61888 2.35615 2.32113 -0.003421 0.004471 -0.002373 13.77353 9.56068 2.32607 0.002029 -0.000165 -0.003414 6.84603 2.35929 2.32105 0.000980 0.002048 -0.010813 16.54724 9.55544 2.33382 -0.001192 0.004492 -0.006631 5.46115 3.15281 4.57226 -0.003594 -0.006351 -0.023654 4.06916 5.55334 4.55355 -0.006455 0.001775 -0.007468 2.68469 3.15290 4.57442 -0.003026 -0.000999 -0.010919 12.38433 5.55114 4.56786 0.002945 0.002484 -0.011088 6.84639 0.75654 4.58617 -0.000516 -0.002765 -0.009914 11.00235 7.95756 4.57966 0.003055 0.001092 -0.012117 4.07311 0.75868 4.58138 0.001847 0.003184 -0.010186 13.77385 7.96198 4.57633 0.001480 0.003261 -0.005367 9.62243 5.55311 4.56307 0.006176 0.003448 -0.045243 8.23937 3.15173 4.56956 -0.009938 -0.006254 -0.035153 6.84561 5.55513 4.55354 -0.010156 0.005554 -0.037571 11.00568 3.14665 4.57766 0.013066 -0.006862 -0.032339 8.23117 7.97306 4.55914 -0.001535 0.031546 -0.051512 1.30054 0.75525 4.58540 -0.003520 0.005165 -0.008789 5.45949 7.95181 4.58821 0.000575 0.003702 -0.015415 9.61842 0.75278 4.58979 0.000072 0.003017 -0.010080 6.84533 3.93873 6.83619 -0.029369 -0.011526 -0.098546 5.45603 1.54435 6.88427 -0.001604 -0.011685 -0.010493 4.05381 3.94086 6.84087 -0.012575 -0.008426 -0.017980 8.23129 1.54836 6.88704 0.002079 -0.005451 -0.027321 5.45513 6.35078 6.84342 -0.015257 0.016187 -0.015718 15.15412 8.75417 6.89115 -0.001926 0.003692 -0.011930 13.75424 6.35961 6.84162 -0.007336 -0.000243 -0.004345 12.38470 8.75584 6.88553 -0.003448 0.001783 -0.011700 2.68025 1.54569 6.88401 0.001818 0.000256 -0.015501 12.37878 3.95021 6.87630 0.012698 0.002823 -0.010643 10.99901 1.54891 6.89075 0.004925 -0.003144 -0.017278 9.62701 3.94630 6.86220 0.033741 0.005610 -0.103832 9.61652 8.75752 6.87909 0.003001 0.010752 -0.017166 8.24572 6.37873 6.80860 0.031284 0.016622 -0.029773 6.84657 8.75704 6.88363 -0.002268 0.008822 -0.016738 11.00131 6.35430 6.87561 0.002594 0.001325 -0.015418 8.22443 3.99091 9.49894 0.023598 0.425088 -0.968619 8.20987 5.45859 8.69901 -0.143890 -0.540312 0.432066 5.55286 4.87351 9.57722 -0.245565 0.098581 -0.039342 4.70795 6.17949 9.56180 -0.138140 -0.223222 -0.012617 7.73333 4.85184 9.37352 0.213026 0.695201 -0.686292 4.70812 5.25577 9.22986 0.406195 0.257835 0.324242 8.51202 3.27038 10.97657 0.608048 -1.410691 0.571399 6.38959 4.46825 11.49720 0.614510 -0.270980 0.722472 7.85484 4.41947 11.55924 -1.378518 0.900962 0.641268 ----------------------------------------------------------------------------------- total drift: -0.000266 0.000049 0.012633 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.5692036528 eV energy without entropy= -454.5675147007 energy(sigma->0) = -454.56864067 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.214 7.203 7.791 3 0.374 0.214 7.203 7.791 4 0.375 0.214 7.202 7.792 5 0.375 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 0.375 0.214 7.202 7.791 9 0.376 0.214 7.202 7.792 10 0.374 0.213 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.375 0.213 7.203 7.791 13 0.375 0.214 7.202 7.792 14 0.375 0.214 7.203 7.791 15 0.375 0.215 7.202 7.792 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.838 21 0.365 0.273 7.198 7.836 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.198 7.837 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 7.837 29 0.365 0.273 7.197 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.837 32 0.366 0.273 7.196 7.835 33 0.366 0.276 7.194 7.835 34 0.366 0.274 7.199 7.840 35 0.366 0.275 7.194 7.835 36 0.366 0.274 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.273 7.198 7.836 40 0.365 0.273 7.197 7.836 41 0.367 0.274 7.199 7.839 42 0.366 0.274 7.198 7.838 43 0.367 0.275 7.199 7.840 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.203 7.842 46 0.365 0.273 7.197 7.836 47 0.366 0.274 7.193 7.833 48 0.365 0.273 7.198 7.836 49 0.369 0.215 7.218 7.802 50 0.374 0.213 7.205 7.793 51 0.367 0.213 7.210 7.789 52 0.375 0.214 7.203 7.793 53 0.364 0.216 7.209 7.789 54 0.374 0.213 7.206 7.793 55 0.376 0.215 7.208 7.799 56 0.375 0.215 7.202 7.792 57 0.375 0.214 7.202 7.792 58 0.375 0.214 7.203 7.793 59 0.375 0.214 7.202 7.791 60 0.376 0.217 7.213 7.806 61 0.376 0.216 7.201 7.793 62 0.386 0.229 7.221 7.837 63 0.375 0.214 7.204 7.793 64 0.375 0.216 7.203 7.794 65 1.143 0.701 0.375 2.219 66 1.126 0.648 0.317 2.091 67 1.145 0.628 0.342 2.115 68 1.170 0.619 0.346 2.134 69 0.149 0.638 0.000 0.787 70 0.148 0.637 0.000 0.785 71 0.154 0.630 0.000 0.784 72 0.155 0.623 0.000 0.778 73 0.523 0.691 0.109 1.323 -------------------------------------------------- tot 29.40 21.44 462.36 513.20 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): 5755.778 User time (sec): 4628.775 System time (sec): 1127.003 Elapsed time (sec): 5766.896 Maximum memory used (kb): 211984. Average memory used (kb): N/A Minor page faults: 493081 Major page faults: 9 Voluntary context switches: 3331