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 02:57:27 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 2.81 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 2.80 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 19 2.80 26 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 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 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 2.79 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.79 29 2.81 8 0.161 0.163 0.001- 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 5 2.77 22 2.80 23 2.80 24 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 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 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- 11 2.77 2 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 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79 22 2.80 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 10 2.80 11 2.80 18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78 44 2.78 7 2.79 5 2.80 1 2.81 19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 38 2.77 41 2.77 23 2.77 26 2.77 25 2.77 18 2.78 3 2.80 1 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 27 2.77 17 2.77 24 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 39 2.77 19 2.77 23 2.77 38 2.77 30 2.77 17 2.77 37 2.77 31 2.77 22 2.77 11 2.80 15 2.80 2 2.80 22 0.245 0.246 0.080- 33 2.76 35 2.77 23 2.77 27 2.77 31 2.77 24 2.77 21 2.77 20 2.77 39 2.77 15 2.79 8 2.80 16 2.80 23 0.245 0.996 0.080- 45 2.76 24 2.76 22 2.77 21 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 0.245 0.080- 35 2.75 23 2.76 44 2.77 22 2.77 29 2.77 20 2.77 18 2.77 46 2.78 32 2.78 6 2.79 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 31 2.77 19 2.77 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 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78 47 2.78 4 2.80 3 2.80 12 2.80 27 0.244 0.496 0.079- 34 2.76 43 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 27 2.77 20 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 24 2.77 32 2.77 31 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 29 2.77 21 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 2.76 48 2.76 28 2.77 29 2.77 30 2.77 47 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 37 2.77 43 2.77 34 2.77 27 2.78 51 2.78 35 2.78 42 2.78 49 2.78 50 2.82 34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 35 2.77 36 2.77 33 2.77 43 2.78 40 2.78 51 2.80 55 2.80 53 2.81 35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77 20 2.78 33 2.78 58 2.81 57 2.82 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 2.77 40 2.78 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 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 19 2.77 17 2.77 45 2.77 40 2.77 41 2.77 37 2.77 39 2.77 36 2.77 61 2.80 64 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77 22 2.77 50 2.80 57 2.80 61 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 56 2.81 54 2.81 41 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 38 2.77 44 2.78 43 2.78 62 2.78 45 2.79 64 2.81 60 2.82 42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78 33 2.78 43 2.78 60 2.81 52 2.82 43 0.328 0.578 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.78 41 2.78 42 2.78 45 2.78 62 2.80 49 2.80 53 2.80 44 0.829 0.328 0.158- 42 2.76 29 2.76 46 2.76 35 2.77 48 2.77 24 2.77 36 2.77 41 2.78 18 2.78 58 2.79 60 2.80 59 2.81 45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 43 2.78 41 2.79 62 2.79 61 2.81 63 2.81 46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.78 47 2.78 23 2.78 57 2.79 63 2.80 59 2.81 47 0.079 0.827 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78 28 2.78 26 2.78 63 2.80 54 2.80 48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 46 2.77 42 2.77 30 2.77 37 2.77 47 2.78 29 2.78 59 2.80 52 2.80 54 2.80 49 0.413 0.410 0.236- 52 2.76 66 2.77 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.79 51 2.80 43 2.80 50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.409 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 34 2.80 49 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 2.77 48 2.80 37 2.80 42 2.82 53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.79 55 2.79 63 2.79 62 2.79 43 2.80 34 2.81 54 0.911 0.911 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80 40 2.81 55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.77 54 2.78 53 2.79 51 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 38 2.80 37 2.80 40 2.81 57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 58 2.78 50 2.78 46 2.79 39 2.80 35 2.82 58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81 36 2.81 59 0.911 0.161 0.237- 52 2.77 57 2.77 60 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.81 44 2.81 60 0.662 0.411 0.237- 58 2.76 49 2.77 59 2.77 52 2.77 64 2.77 62 2.78 66 2.78 44 2.80 42 2.81 41 2.82 61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 39 2.80 45 2.81 62 0.412 0.662 0.236- 66 2.28 64 2.76 61 2.76 63 2.77 60 2.78 41 2.78 53 2.79 45 2.79 49 2.79 43 2.80 63 0.162 0.912 0.237- 57 2.76 61 2.77 59 2.77 62 2.77 54 2.78 53 2.79 47 2.80 46 2.80 45 2.81 64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 41 2.81 36 2.81 65 0.578 0.361 0.331- 71 0.99 66 1.99 73 2.03 66 0.463 0.551 0.305- 69 1.01 65 1.99 62 2.28 49 2.77 60 2.78 67 0.244 0.509 0.331- 70 0.98 68 1.54 68 0.103 0.646 0.330- 70 0.97 67 1.54 69 0.414 0.564 0.335- 66 1.01 70 0.152 0.554 0.316- 68 0.97 67 0.98 71 0.604 0.340 0.364- 65 0.99 72 0.339 0.464 0.393- 73 0.461 0.480 0.385- 65 2.03 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 : 3092.6659 direct lattice vectors reciprocal lattice vectors 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660761640 0.663007180 0.000702580 0.410995060 0.913059430 0.000580510 0.410933730 0.663101370 0.000729310 0.160758630 0.913080950 0.000978190 0.910722150 0.412899820 0.000728500 0.911076110 0.162715400 0.001074450 0.660992070 0.412908830 0.000817720 0.160920150 0.162995130 0.000673340 0.910828100 0.913025310 0.001148300 0.910538530 0.663187620 0.000602560 0.660715790 0.913000010 0.000822280 0.160802030 0.663069410 0.000614820 0.660967880 0.162752410 0.000939490 0.411097770 0.412830760 0.000746130 0.411021450 0.162801570 0.000866050 0.160908490 0.412857750 0.000544450 0.744350290 0.745785460 0.079777520 0.744636260 0.495437310 0.079804640 0.494361020 0.746133390 0.079693490 0.994390620 0.495727630 0.079407360 0.494517700 0.995707680 0.079989130 0.244637660 0.245783460 0.079727040 0.244549790 0.996184490 0.079686560 0.994963530 0.245365750 0.079907230 0.494519020 0.495765680 0.079661610 0.244274990 0.745787840 0.079747990 0.244465330 0.495604500 0.079446210 0.994604000 0.745533040 0.079828610 0.744957800 0.245218640 0.079940310 0.744402600 0.995660700 0.080109330 0.494568160 0.245598510 0.079913500 0.994956210 0.994929290 0.080447840 0.328388090 0.328132780 0.157323950 0.077859290 0.578147360 0.156778870 0.077728750 0.328132620 0.157296710 0.827864860 0.577973460 0.157230470 0.578126870 0.078649700 0.157858090 0.577962570 0.828545370 0.157669390 0.327803950 0.078830200 0.157671500 0.827704760 0.829058250 0.157570920 0.578482260 0.578237010 0.157258050 0.579152200 0.328080390 0.157382870 0.328037340 0.578448840 0.157015040 0.828508760 0.327622730 0.157693270 0.327423450 0.829726330 0.157185220 0.077917750 0.078330610 0.157868950 0.078556770 0.827497290 0.158258030 0.828408770 0.078133710 0.158042610 0.413005910 0.409722830 0.235711640 0.411703040 0.160629500 0.236925240 0.160582280 0.409411970 0.235237890 0.661766240 0.160978390 0.237156290 0.161612670 0.660202710 0.236289520 0.910890960 0.911488200 0.237272750 0.909334800 0.661945120 0.235472340 0.661047110 0.911626070 0.237016480 0.161211460 0.160602490 0.236924550 0.910707380 0.411080380 0.236689310 0.911295160 0.161097010 0.237249310 0.661929930 0.411074110 0.236966410 0.411322600 0.911631600 0.236798440 0.412201130 0.662121320 0.235630620 0.161644890 0.911657210 0.237019710 0.661321690 0.661559120 0.236726240 0.578109920 0.361182570 0.331303620 0.462760330 0.550831430 0.304892390 0.243632780 0.508531450 0.330998910 0.103306880 0.645808010 0.330311970 0.414292440 0.563616470 0.335253440 0.151595040 0.553970420 0.316284770 0.603975650 0.339889290 0.363976390 0.339150570 0.464130080 0.393235960 0.460642280 0.480468760 0.384676230 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) 0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 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 11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000 5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000 0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550 length of vectors 11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 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) 0.66076164 0.66300718 0.00070258 0.41099506 0.91305943 0.00058051 0.41093373 0.66310137 0.00072931 0.16075863 0.91308095 0.00097819 0.91072215 0.41289982 0.00072850 0.91107611 0.16271540 0.00107445 0.66099207 0.41290883 0.00081772 0.16092015 0.16299513 0.00067334 0.91082810 0.91302531 0.00114830 0.91053853 0.66318762 0.00060256 0.66071579 0.91300001 0.00082228 0.16080203 0.66306941 0.00061482 0.66096788 0.16275241 0.00093949 0.41109777 0.41283076 0.00074613 0.41102145 0.16280157 0.00086605 0.16090849 0.41285775 0.00054445 0.74435029 0.74578546 0.07977752 0.74463626 0.49543731 0.07980464 0.49436102 0.74613339 0.07969349 0.99439062 0.49572763 0.07940736 0.49451770 0.99570768 0.07998913 0.24463766 0.24578346 0.07972704 0.24454979 0.99618449 0.07968656 0.99496353 0.24536575 0.07990723 0.49451902 0.49576568 0.07966161 0.24427499 0.74578784 0.07974799 0.24446533 0.49560450 0.07944621 0.99460400 0.74553304 0.07982861 0.74495780 0.24521864 0.07994031 0.74440260 0.99566070 0.08010933 0.49456816 0.24559851 0.07991350 0.99495621 0.99492929 0.08044784 0.32838809 0.32813278 0.15732395 0.07785929 0.57814736 0.15677887 0.07772875 0.32813262 0.15729671 0.82786486 0.57797346 0.15723047 0.57812687 0.07864970 0.15785809 0.57796257 0.82854537 0.15766939 0.32780395 0.07883020 0.15767150 0.82770476 0.82905825 0.15757092 0.57848226 0.57823701 0.15725805 0.57915220 0.32808039 0.15738287 0.32803734 0.57844884 0.15701504 0.82850876 0.32762273 0.15769327 0.32742345 0.82972633 0.15718522 0.07791775 0.07833061 0.15786895 0.07855677 0.82749729 0.15825803 0.82840877 0.07813371 0.15804261 0.41300591 0.40972283 0.23571164 0.41170304 0.16062950 0.23692524 0.16058228 0.40941197 0.23523789 0.66176624 0.16097839 0.23715629 0.16161267 0.66020271 0.23628952 0.91089096 0.91148820 0.23727275 0.90933480 0.66194512 0.23547234 0.66104711 0.91162607 0.23701648 0.16121146 0.16060249 0.23692455 0.91070738 0.41108038 0.23668931 0.91129516 0.16109701 0.23724931 0.66192993 0.41107411 0.23696641 0.41132260 0.91163160 0.23679844 0.41220113 0.66212132 0.23563062 0.16164489 0.91165721 0.23701971 0.66132169 0.66155912 0.23672624 0.57810992 0.36118257 0.33130362 0.46276033 0.55083143 0.30489239 0.24363278 0.50853145 0.33099891 0.10330688 0.64580801 0.33031197 0.41429244 0.56361647 0.33525344 0.15159504 0.55397042 0.31628477 0.60397565 0.33988929 0.36397639 0.33915057 0.46413008 0.39323596 0.46064228 0.48046876 0.38467623 position of ions in cartesian coordinates (Angst): 11.00114394 6.36588747 0.02041164 9.61815904 8.76677322 0.01686522 8.23184932 6.36679184 0.02118821 6.84393235 8.76697984 0.02841878 12.38597343 3.96447259 0.02116468 11.00301317 1.56231781 0.03121536 9.61729125 3.96455910 0.02375674 2.68766061 1.56500365 0.01956215 15.15956824 8.76644561 0.03336089 13.77139531 6.36761997 0.01750582 12.38645811 8.76620269 0.02388922 5.45848730 6.36648498 0.01786200 8.23029369 1.56267316 0.02729445 6.84630565 3.96380951 0.02167688 5.45943543 1.56314518 0.02516084 4.07263203 3.96406865 0.01581759 12.38676002 7.16068613 2.31772941 11.00213834 4.75695929 2.31851731 9.61708301 7.16402679 2.31528813 13.77274903 4.75974681 2.30697537 11.00232246 9.56032338 2.32387719 4.07476106 2.35989880 2.31626284 8.23359670 9.56490149 2.31508680 12.39123251 2.35588814 2.32149780 8.23093411 4.76011215 2.31436194 6.84248896 7.16070898 2.31687149 5.45772065 4.75856457 2.30810405 15.15989831 7.15826251 2.31921370 9.61862878 2.35447566 2.32245885 13.77251063 9.55987230 2.32736929 6.84468997 2.35812300 2.32167996 16.54631862 9.55284964 2.33720382 5.45979286 3.15057878 4.57064027 4.06814848 5.55110283 4.55480438 2.68075723 3.15057725 4.56984888 12.38242034 5.54943313 4.56792445 6.84562471 0.75515795 4.58615833 11.00081155 7.95530840 4.58067613 4.07132042 0.75689102 4.58073744 13.77252106 7.96023284 4.57781534 9.61900167 5.55196361 4.56872572 8.23969876 3.15007576 4.57235204 6.84351845 5.55399751 4.56166569 11.00175269 3.14568152 4.58136991 8.22965626 7.96664744 4.56660983 1.29808795 0.75209419 4.58647383 5.45813999 7.94524523 4.59777755 9.61761445 0.75020365 4.59151908 6.85023235 3.93396860 6.84799176 5.45495139 1.54228997 6.88324977 4.04991387 3.93098387 6.83422818 8.22931084 1.54563985 6.88996233 5.45158338 6.33896025 6.86478057 15.15174427 8.75168699 6.89334577 13.75116194 6.35569007 6.84103952 12.38251506 8.75301076 6.88590051 2.67762686 1.54203063 6.88322972 12.37572370 3.94700317 6.87639544 10.99647029 1.54677878 6.89266479 9.61751853 3.94694297 6.88444586 9.61387534 8.75306385 6.87956593 8.24046800 6.35738186 6.84563794 6.84586580 8.75330975 6.88599435 10.99932591 6.35198387 6.87746834 8.41164335 3.46790754 9.62516938 8.18408290 5.28882794 8.85785944 5.52015014 4.88268315 9.61631682 4.72535670 6.20074902 9.59635956 7.71759753 5.41158397 9.73992118 4.75162565 5.31896707 9.18883556 8.58037587 3.26345934 10.57439217 6.33300949 4.45636179 11.42445326 7.77054842 4.61323822 11.17577246 -------------------------------------------------------------------------------------------------------- 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 4616 (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 : 9000 total energy-change (2. order) : 0.4225893E+04 (-0.2538974E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14339.995973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007292 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65961944 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -404383.80703742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90744097 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00043892 eigenvalues EBANDS = 2472.35015679 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.89276908 eV energy without entropy = 4225.89320801 energy(sigma->0) = 4225.89291539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11024 total energy-change (2. order) :-0.4330459E+04 (-0.3930166E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14339.995973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007292 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65961944 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -404383.80703742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90744097 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00147444 eigenvalues EBANDS = -1858.10756400 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.56598722 eV energy without entropy = -104.56451278 energy(sigma->0) = -104.56549574 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.3217289E+03 (-0.3014155E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14339.995973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007292 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65961944 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -404383.80703742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90744097 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00596381 eigenvalues EBANDS = -2179.84388247 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.29486743 eV energy without entropy = -426.30083125 energy(sigma->0) = -426.29685537 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10960 total energy-change (2. order) :-0.8490007E+01 (-0.8380947E+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 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14339.995973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007292 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65961944 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -404383.80703742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90744097 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00940771 eigenvalues EBANDS = -2188.33733343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.78487449 eV energy without entropy = -434.79428221 energy(sigma->0) = -434.78801040 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.2914672E+00 (-0.2906678E+00) number of electron 674.0000010 magnetization 69.7806236 augmentation part 188.7029576 magnetization 54.6775165 DIPCOR: dipole corrections for dipol direction 3 min pos 236, dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem Tr[quadrupol] -14339.995973 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.007292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99080E+01 rms(broyden)= 0.99076E+01 rms(prec ) = 0.99763E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65961944 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -404383.80703742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.90744097 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00946503 eigenvalues EBANDS = -2188.62885795 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.07634170 eV energy without entropy = -435.08580673 energy(sigma->0) = -435.07949671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9697 total energy-change (2. order) : 0.5735524E+02 (-0.1152292E+02) number of electron 674.0000010 magnetization 66.5614570 augmentation part 198.5490071 magnetization 47.9714833 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.173370 electrons x Angstroem Tr[quadrupol] -14330.521061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000879 eV added-field ion interaction 0.962012 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67968E+01 rms(broyden)= 0.67966E+01 rms(prec ) = 0.70180E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0502 1.0502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.61346024 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403648.27180361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.49729120 PAW double counting = 52033.06465842 -50324.20596147 entropy T*S EENTRO = 0.00163765 eigenvalues EBANDS = -2786.35149277 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.72110581 eV energy without entropy = -377.72274346 energy(sigma->0) = -377.72165169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10113 total energy-change (2. order) :-0.1533523E+03 (-0.1881951E+02) number of electron 674.0000010 magnetization 63.8164246 augmentation part 193.2765586 magnetization 51.6967630 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -2.458951 electrons x Angstroem Tr[quadrupol] -14350.840826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.176892 eV added-field ion interaction -42.990894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96079E+01 rms(broyden)= 0.96077E+01 rms(prec ) = 0.11247E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8502 1.3748 0.3256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.48454123 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -404419.04961977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.57227637 PAW double counting = 56995.51131741 -55331.38280114 entropy T*S EENTRO = -0.01828416 eigenvalues EBANDS = -2066.12192926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -531.07339480 eV energy without entropy = -531.05511064 energy(sigma->0) = -531.06730008 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10167 total energy-change (2. order) : 0.6846425E+02 (-0.8694116E+01) number of electron 674.0000010 magnetization 62.3737759 augmentation part 199.0720468 magnetization 49.0593983 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 2.507654 electrons x Angstroem Tr[quadrupol] -14345.553768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.183969 eV added-field ion interaction 73.770108 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71370E+01 rms(broyden)= 0.71365E+01 rms(prec ) = 0.90016E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7805 1.6355 0.4748 0.2312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1427.23846689 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403926.31246302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.43452778 PAW double counting = 59958.94176983 -58328.12325267 entropy T*S EENTRO = -0.00912891 eigenvalues EBANDS = -2577.71016699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.60914255 eV energy without entropy = -462.60001365 energy(sigma->0) = -462.60609959 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10188 total energy-change (2. order) : 0.2542498E+02 (-0.4334965E+01) number of electron 674.0000010 magnetization 60.2336727 augmentation part 200.7163238 magnetization 49.7716166 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.879644 electrons x Angstroem Tr[quadrupol] -14333.312866 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.103362 eV added-field ion interaction -49.687149 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63220E+01 rms(broyden)= 0.63216E+01 rms(prec ) = 0.88041E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7907 2.0070 0.7226 0.3033 0.1300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1303.86181590 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403702.15445412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.64187863 PAW double counting = 60916.46494008 -59295.96212480 entropy T*S EENTRO = 0.00526273 eigenvalues EBANDS = -2643.97258834 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -437.18416539 eV energy without entropy = -437.18942812 energy(sigma->0) = -437.18591963 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10436 total energy-change (2. order) : 0.3723320E+02 (-0.4512164E+01) number of electron 674.0000011 magnetization 58.0140895 augmentation part 201.1234668 magnetization 40.3640029 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 1.255091 electrons x Angstroem Tr[quadrupol] -14346.350269 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.046085 eV added-field ion interaction 40.666958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45970E+01 rms(broyden)= 0.45967E+01 rms(prec ) = 0.55515E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7517 2.2430 0.7960 0.3464 0.2643 0.1087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.27320047 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403933.33386654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.77261595 PAW double counting = 61770.47875627 -60156.76624638 entropy T*S EENTRO = 0.00324934 eigenvalues EBANDS = -2459.30977571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.95096207 eV energy without entropy = -399.95421142 energy(sigma->0) = -399.95204519 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9619 total energy-change (2. order) : 0.2186258E+02 (-0.8025386E+00) number of electron 674.0000010 magnetization 57.0132995 augmentation part 200.9355606 magnetization 41.7849235 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.281970 electrons x Angstroem Tr[quadrupol] -14345.891669 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002326 eV added-field ion interaction 7.453699 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28634E+01 rms(broyden)= 0.28633E+01 rms(prec ) = 0.32565E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7095 1.9483 0.8155 0.8155 0.2826 0.2826 0.1122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.10369967 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403998.69632297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.71153141 PAW double counting = 62376.91166279 -60766.70702781 entropy T*S EENTRO = 0.01264114 eigenvalues EBANDS = -2336.35566625 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.08837748 eV energy without entropy = -378.10101862 energy(sigma->0) = -378.09259120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10158 total energy-change (2. order) : 0.3004430E+01 (-0.5528098E+00) number of electron 674.0000010 magnetization 55.9799898 augmentation part 201.0630569 magnetization 40.4684552 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.229959 electrons x Angstroem Tr[quadrupol] -14343.481060 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001547 eV added-field ion interaction 4.020476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21954E+01 rms(broyden)= 0.21953E+01 rms(prec ) = 0.26146E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6716 1.8832 0.8823 0.8823 0.4082 0.2667 0.2667 0.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.67125596 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403951.75199939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.02527022 PAW double counting = 61739.29713624 -60120.00163967 entropy T*S EENTRO = -0.00661512 eigenvalues EBANDS = -2387.24846006 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.08394729 eV energy without entropy = -375.07733217 energy(sigma->0) = -375.08174225 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) :-0.5500464E-02 (-0.2507589E+00) number of electron 674.0000010 magnetization 54.6198213 augmentation part 200.8682845 magnetization 38.6094160 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.059817 electrons x Angstroem Tr[quadrupol] -14342.613406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000105 eV added-field ion interaction 0.867331 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14157E+01 rms(broyden)= 0.14156E+01 rms(prec ) = 0.15110E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6629 1.9780 0.9100 0.9100 0.6425 0.2755 0.2755 0.1116 0.2000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.51955377 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403943.83222350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.77354192 PAW double counting = 61699.09084216 -60078.26555233 entropy T*S EENTRO = -0.00026709 eigenvalues EBANDS = -2391.30644720 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.08944776 eV energy without entropy = -375.08918067 energy(sigma->0) = -375.08935873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10221 total energy-change (2. order) :-0.2481804E+01 (-0.1160197E+00) number of electron 674.0000010 magnetization 53.0583681 augmentation part 200.8653729 magnetization 36.8141948 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.172247 electrons x Angstroem Tr[quadrupol] -14342.470504 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000868 eV added-field ion interaction -2.497548 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12047E+01 rms(broyden)= 0.12046E+01 rms(prec ) = 0.13429E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6380 2.0156 0.9530 0.9530 0.6230 0.1116 0.3008 0.3008 0.2423 0.2423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.15391119 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403951.02090629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.38116489 PAW double counting = 61876.90861349 -60257.42311870 entropy T*S EENTRO = -0.01378725 eigenvalues EBANDS = -2379.48823375 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.57125189 eV energy without entropy = -377.55746464 energy(sigma->0) = -377.56665614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10528 total energy-change (2. order) :-0.4960477E+01 (-0.1187863E+00) number of electron 674.0000010 magnetization 50.6411584 augmentation part 200.7825485 magnetization 34.2775389 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.198445 electrons x Angstroem Tr[quadrupol] -14342.755921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001152 eV added-field ion interaction -2.877409 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11687E+01 rms(broyden)= 0.11687E+01 rms(prec ) = 0.13613E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6789 2.0413 1.0960 1.0960 0.5742 0.5742 0.5440 0.2745 0.2745 0.1116 0.2030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.77376624 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403967.19258811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.37655732 PAW double counting = 61929.32291938 -60309.74120018 entropy T*S EENTRO = 0.00121207 eigenvalues EBANDS = -2365.00350002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.53172876 eV energy without entropy = -382.53294084 energy(sigma->0) = -382.53213279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11535 total energy-change (2. order) :-0.5674506E+01 (-0.2571970E+00) number of electron 674.0000010 magnetization 47.5896193 augmentation part 200.4676469 magnetization 32.1649137 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.031937 electrons x Angstroem Tr[quadrupol] -14343.521131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000030 eV added-field ion interaction -0.463087 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10234E+01 rms(broyden)= 0.10233E+01 rms(prec ) = 0.10810E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7383 2.1226 1.3906 1.3906 0.9850 0.5650 0.5650 0.2775 0.2775 0.1116 0.2336 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.18921022 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403998.19140664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.03283925 PAW double counting = 61888.37239915 -60267.41612755 entropy T*S EENTRO = 0.00362868 eigenvalues EBANDS = -2340.12788288 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.20623525 eV energy without entropy = -388.20986392 energy(sigma->0) = -388.20744481 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11166 total energy-change (2. order) :-0.5314272E+01 (-0.1573839E+00) number of electron 674.0000010 magnetization 46.1115041 augmentation part 200.2518856 magnetization 31.3440702 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.105390 electrons x Angstroem Tr[quadrupol] -14344.164791 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000325 eV added-field ion interaction 2.157022 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86274E+00 rms(broyden)= 0.86271E+00 rms(prec ) = 0.91619E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7227 2.1579 1.4265 1.4265 1.0235 0.5171 0.5171 0.5053 0.1116 0.2753 0.2753 0.2012 0.2353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.80902437 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -404023.63392468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.65121843 PAW double counting = 61841.43500884 -60219.26610717 entropy T*S EENTRO = -0.00272485 eigenvalues EBANDS = -2320.44410649 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.52050701 eV energy without entropy = -393.51778216 energy(sigma->0) = -393.51959873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10174 total energy-change (2. order) :-0.1192048E+01 (-0.3423570E-01) number of electron 674.0000010 magnetization 43.4151298 augmentation part 200.2069155 magnetization 28.9287866 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.079429 electrons x Angstroem Tr[quadrupol] -14344.112258 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000185 eV added-field ion interaction 1.862677 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75284E+00 rms(broyden)= 0.75283E+00 rms(prec ) = 0.78395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7289 2.0285 1.8546 1.0947 1.0947 0.7128 0.7128 0.5942 0.1116 0.2757 0.2757 0.2939 0.2266 0.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.51481938 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -404024.86655534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.06649998 PAW double counting = 61804.40215035 -60181.68976376 entropy T*S EENTRO = -0.00195345 eigenvalues EBANDS = -2320.06885708 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.71255541 eV energy without entropy = -394.71060195 energy(sigma->0) = -394.71190426 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11316 total energy-change (2. order) :-0.2923760E+01 (-0.7336917E-01) number of electron 674.0000010 magnetization 41.3886033 augmentation part 200.1919034 magnetization 27.7129443 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.033434 electrons x Angstroem Tr[quadrupol] -14343.909944 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 0.584542 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66829E+00 rms(broyden)= 0.66828E+00 rms(prec ) = 0.71103E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7331 2.1828 2.1828 0.9596 0.9596 0.8403 0.8403 0.5430 0.4113 0.1116 0.2774 0.2774 0.2539 0.2016 0.2223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.23683660 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -404021.56316119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.29927059 PAW double counting = 61705.83441771 -60081.85483501 entropy T*S EENTRO = -0.00425782 eigenvalues EBANDS = -2324.51569078 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.63631538 eV energy without entropy = -397.63205756 energy(sigma->0) = -397.63489610 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11137 total energy-change (2. order) :-0.2113954E+01 (-0.4317079E-01) number of electron 674.0000010 magnetization 40.8324668 augmentation part 200.1790226 magnetization 27.9303491 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.013693 electrons x Angstroem Tr[quadrupol] -14343.938624 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction 0.566261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60999E+00 rms(broyden)= 0.60999E+00 rms(prec ) = 0.64672E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6996 2.1870 2.1870 0.9661 0.9661 0.8637 0.8637 0.4784 0.4473 0.2791 0.2791 0.1116 0.2539 0.2297 0.2061 0.1752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.21858225 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -404020.55633472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.82894906 PAW double counting = 61645.50642408 -60020.75338364 entropy T*S EENTRO = -0.01497924 eigenvalues EBANDS = -2326.91063135 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.75026904 eV energy without entropy = -399.73528980 energy(sigma->0) = -399.74527596 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10377 total energy-change (2. order) :-0.4662879E+00 (-0.5685940E-02) number of electron 674.0000010 magnetization 38.5894547 augmentation part 200.1732274 magnetization 25.9476338 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.012043 electrons x Angstroem Tr[quadrupol] -14343.982309 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.605825 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59062E+00 rms(broyden)= 0.59061E+00 rms(prec ) = 0.61970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7509 2.2553 2.2553 1.1053 1.1053 0.9873 0.9873 0.5469 0.5469 0.5778 0.1116 0.2763 0.2763 0.3224 0.2442 0.2010 0.2157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.25814796 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -404020.78009670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.45202644 PAW double counting = 61641.93437642 -60017.14693205 entropy T*S EENTRO = -0.01852562 eigenvalues EBANDS = -2326.84665789 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.21655692 eV energy without entropy = -400.19803130 energy(sigma->0) = -400.21038171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12007 total energy-change (2. order) :-0.1714099E+01 (-0.3608814E-01) number of electron 674.0000010 magnetization 33.7704977 augmentation part 200.1545156 magnetization 22.1302091 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.021191 electrons x Angstroem Tr[quadrupol] -14344.328092 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000013 eV added-field ion interaction 1.192420 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55957E+00 rms(broyden)= 0.55956E+00 rms(prec ) = 0.57759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8170 3.2411 2.0541 1.4332 1.4332 0.9519 0.9519 0.6691 0.5980 0.5980 0.1116 0.3721 0.2767 0.2767 0.2695 0.2382 0.2003 0.2129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.84473379 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -404023.98988056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.08178168 PAW double counting = 61648.68993854 -60024.10405167 entropy T*S EENTRO = -0.02267061 eigenvalues EBANDS = -2324.36161124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.93065554 eV energy without entropy = -401.90798493 energy(sigma->0) = -401.92309867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13986 total energy-change (2. order) :-0.3335376E+01 (-0.1301208E+00) number of electron 674.0000010 magnetization 28.0697432 augmentation part 200.1074440 magnetization 18.2265034 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.029546 electrons x Angstroem Tr[quadrupol] -14344.674131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000026 eV added-field ion interaction 1.486261 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50109E+00 rms(broyden)= 0.50107E+00 rms(prec ) = 0.52289E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8999 4.7946 2.0986 1.5173 1.5173 0.9106 0.9106 0.7513 0.6468 0.6468 0.5013 0.1116 0.2763 0.2763 0.3303 0.2622 0.2353 0.2009 0.2102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.13856261 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -404024.47055954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.42286738 PAW double counting = 61625.76104298 -60001.34999308 entropy T*S EENTRO = -0.01218731 eigenvalues EBANDS = -2324.68686936 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.26603181 eV energy without entropy = -405.25384449 energy(sigma->0) = -405.26196937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14457 total energy-change (2. order) :-0.3873398E+01 (-0.1543842E+00) number of electron 674.0000010 magnetization 23.6535757 augmentation part 200.0238449 magnetization 15.9919035 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.012038 electrons x Angstroem Tr[quadrupol] -14344.715284 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000004 eV added-field ion interaction 0.497815 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60117E+00 rms(broyden)= 0.60116E+00 rms(prec ) = 0.65294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9747 6.5866 2.0954 1.5906 1.5906 0.9415 0.9415 0.7076 0.6620 0.6620 0.4697 0.4388 0.1116 0.2767 0.2767 0.2979 0.2463 0.2193 0.2005 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.15013811 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -404012.28622254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.28464209 PAW double counting = 61546.85148664 -59922.31645662 entropy T*S EENTRO = -0.02364219 eigenvalues EBANDS = -2336.73048033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.13943030 eV energy without entropy = -409.11578812 energy(sigma->0) = -409.13154957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13543 total energy-change (2. order) :-0.1934976E+01 (-0.7249626E-01) number of electron 674.0000010 magnetization 21.4118022 augmentation part 200.0108406 magnetization 15.6800065 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.006373 electrons x Angstroem Tr[quadrupol] -14344.662883 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.244526 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58314E+00 rms(broyden)= 0.58313E+00 rms(prec ) = 0.62879E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9714 7.2150 2.0825 1.6212 1.6212 0.9770 0.9770 0.6822 0.6822 0.6438 0.4532 0.4532 0.1116 0.2770 0.2770 0.3140 0.2527 0.2254 0.2004 0.2062 0.1553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.40779969 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403997.62367908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.52008307 PAW double counting = 61495.75580880 -59871.41024410 entropy T*S EENTRO = -0.02952724 eigenvalues EBANDS = -2350.62575174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.07440608 eV energy without entropy = -411.04487885 energy(sigma->0) = -411.06456367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11426 total energy-change (2. order) :-0.9048701E+00 (-0.1482935E-01) number of electron 674.0000010 magnetization 22.1031814 augmentation part 200.0079228 magnetization 17.5354640 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.012813 electrons x Angstroem Tr[quadrupol] -14344.629135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000005 eV added-field ion interaction -0.453408 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57744E+00 rms(broyden)= 0.57744E+00 rms(prec ) = 0.61420E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9407 7.0914 2.0986 1.5790 1.5790 0.9404 0.9404 0.4059 0.6483 0.6483 0.6799 0.5414 0.5414 0.1116 0.2767 0.2767 0.3180 0.2570 0.2333 0.2008 0.2097 0.1770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.19891398 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403988.76482224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.58003917 PAW double counting = 61481.31307786 -59857.25394875 entropy T*S EENTRO = -0.02531344 eigenvalues EBANDS = -2358.95832724 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.97927614 eV energy without entropy = -411.95396270 energy(sigma->0) = -411.97083832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10192 total energy-change (2. order) :-0.1358620E+00 (-0.1635778E-02) number of electron 674.0000010 magnetization 24.6380674 augmentation part 200.0132013 magnetization 19.6340190 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.009248 electrons x Angstroem Tr[quadrupol] -14344.657262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.327250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55684E+00 rms(broyden)= 0.55684E+00 rms(prec ) = 0.59112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9611 6.9585 2.0984 1.5276 1.5323 1.5323 0.9256 0.9256 0.7179 0.6114 0.6114 0.6398 0.6398 0.1116 0.3641 0.2764 0.2764 0.3122 0.2552 0.2363 0.2009 0.2103 0.1790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.32507447 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403991.99518302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.46100027 PAW double counting = 61483.74040616 -59859.56174341 entropy T*S EENTRO = -0.02866671 eigenvalues EBANDS = -2355.98713039 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.11513811 eV energy without entropy = -412.08647141 energy(sigma->0) = -412.10558255 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11469 total energy-change (2. order) : 0.3463994E+00 (-0.7510934E-02) number of electron 674.0000010 magnetization 27.2429861 augmentation part 200.0139998 magnetization 20.6893658 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.002742 electrons x Angstroem Tr[quadrupol] -14344.808555 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.088851 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49954E+00 rms(broyden)= 0.49954E+00 rms(prec ) = 0.52401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0054 6.7798 3.1107 2.0748 1.5071 1.5071 0.9676 0.9676 0.6712 0.6712 0.6802 0.6802 0.6596 0.4652 0.1116 0.2765 0.2765 0.3407 0.2974 0.2555 0.2351 0.2009 0.2101 0.1785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74117782 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -404001.49834701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.91456688 PAW double counting = 61503.05294993 -59878.80251694 entropy T*S EENTRO = -0.02714079 eigenvalues EBANDS = -2347.08053308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.76873867 eV energy without entropy = -411.74159787 energy(sigma->0) = -411.75969174 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11284 total energy-change (2. order) : 0.7073775E-02 (-0.5571462E-02) number of electron 674.0000010 magnetization 32.2017576 augmentation part 200.0203848 magnetization 24.2833481 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.004291 electrons x Angstroem Tr[quadrupol] -14344.896142 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.139051 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49380E+00 rms(broyden)= 0.49380E+00 rms(prec ) = 0.51768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0660 6.5789 5.2688 2.0358 1.4922 1.4922 1.0625 1.0625 0.7506 0.7506 0.6640 0.6640 0.5878 0.5576 0.1116 0.3616 0.2765 0.2765 0.3078 0.2558 0.2356 0.2104 0.2015 0.2015 0.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.79137806 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -404006.12033949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.08129688 PAW double counting = 61531.83483990 -59907.89428853 entropy T*S EENTRO = -0.01648308 eigenvalues EBANDS = -2342.36917315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.76166489 eV energy without entropy = -411.74518181 energy(sigma->0) = -411.75617053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12920 total energy-change (2. order) : 0.2986809E+00 (-0.1363316E-01) number of electron 674.0000010 magnetization 31.5632014 augmentation part 200.0261636 magnetization 21.9441144 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.003104 electrons x Angstroem Tr[quadrupol] -14345.017025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.091312 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59476E+00 rms(broyden)= 0.59475E+00 rms(prec ) = 0.61046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0084 6.7202 4.5717 2.0397 1.4857 1.4857 1.0590 1.0590 0.7547 0.7547 0.6691 0.6691 0.5959 0.5639 0.1116 0.3596 0.2765 0.2765 0.3071 0.2556 0.2357 0.2104 0.2010 0.2010 0.1785 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.74363901 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -404010.66100161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.73846528 PAW double counting = 61589.85032861 -59966.70215339 entropy T*S EENTRO = -0.00912419 eigenvalues EBANDS = -2337.35424225 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.46298403 eV energy without entropy = -411.45385983 energy(sigma->0) = -411.45994263 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10086 total energy-change (2. order) :-0.1376237E+00 (-0.5234767E-03) number of electron 674.0000010 magnetization 20.6506874 augmentation part 200.0249166 magnetization 11.1976060 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.004866 electrons x Angstroem Tr[quadrupol] -14344.992449 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.143160 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57676E+00 rms(broyden)= 0.57676E+00 rms(prec ) = 0.59287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0254 8.2398 2.0376 2.0376 2.0343 1.5201 1.5201 1.1175 1.1175 0.8129 0.8129 0.6606 0.6606 0.5841 0.5841 0.1116 0.3762 0.2765 0.2765 0.3207 0.2905 0.2543 0.2357 0.2102 0.2009 0.1786 0.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.79548596 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -404009.40070407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.56278686 PAW double counting = 61582.74463089 -59959.52143269 entropy T*S EENTRO = -0.00887217 eigenvalues EBANDS = -2338.70360698 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.60060768 eV energy without entropy = -411.59173551 energy(sigma->0) = -411.59765029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16288 total energy-change (2. order) :-0.1168150E+01 (-0.6270843E-01) number of electron 674.0000010 magnetization 10.1691063 augmentation part 200.0406390 magnetization 5.1283892 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.033800 electrons x Angstroem Tr[quadrupol] -14344.244955 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 1.095162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52998E+00 rms(broyden)= 0.52995E+00 rms(prec ) = 0.53636E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2384 13.5463 2.3467 2.3467 2.1051 1.5400 1.5400 1.2393 1.2393 0.7819 0.7819 0.6698 0.6698 0.6187 0.6187 0.5243 0.1116 0.3562 0.2765 0.2765 0.3111 0.2648 0.2574 0.2352 0.2101 0.2009 0.1785 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.74745529 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403967.04245742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.89282053 PAW double counting = 61475.78100824 -59852.50955174 entropy T*S EENTRO = -0.03111109 eigenvalues EBANDS = -2381.53802605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.76875773 eV energy without entropy = -412.73764664 energy(sigma->0) = -412.75838737 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16388 total energy-change (2. order) :-0.8632482E-01 (-0.4156861E-01) number of electron 674.0000010 magnetization 4.8501205 augmentation part 200.0862244 magnetization 3.4252927 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.077985 electrons x Angstroem Tr[quadrupol] -14343.227164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 1.596127 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44524E+00 rms(broyden)= 0.44521E+00 rms(prec ) = 0.45364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2911 16.0489 2.3070 2.3070 2.1372 1.5834 1.5834 1.2157 1.2157 0.7471 0.7471 0.6443 0.6443 0.6568 0.6568 0.5350 0.1116 0.3537 0.2765 0.2765 0.3140 0.2707 0.2707 0.2345 0.2345 0.2104 0.2009 0.1786 0.1870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.24827613 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403920.81809800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.50141747 PAW double counting = 61386.38547895 -59763.38296711 entropy T*S EENTRO = 0.01545689 eigenvalues EBANDS = -2427.73575139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.85508254 eV energy without entropy = -412.87053943 energy(sigma->0) = -412.86023484 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14524 total energy-change (2. order) :-0.1065752E+01 (-0.1079359E-01) number of electron 674.0000010 magnetization 5.0056806 augmentation part 200.1190033 magnetization 4.2401664 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.092182 electrons x Angstroem Tr[quadrupol] -14342.787698 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000249 eV added-field ion interaction 1.336621 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30042E+00 rms(broyden)= 0.30041E+00 rms(prec ) = 0.30823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2456 15.9060 2.3075 2.3075 2.1289 1.5897 1.5897 1.2112 1.2112 0.7390 0.7390 0.6332 0.6332 0.6564 0.6564 0.5333 0.3503 0.1116 0.3118 0.2765 0.2765 0.2613 0.2613 0.2084 0.2084 0.2342 0.2100 0.2009 0.1784 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.98869905 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403899.31041601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.33187303 PAW double counting = 61349.55623073 -59726.56253410 entropy T*S EENTRO = 0.00629742 eigenvalues EBANDS = -2448.86208954 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.92083491 eV energy without entropy = -413.92713233 energy(sigma->0) = -413.92293405 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10425 total energy-change (2. order) :-0.1115618E+00 (-0.3735264E-03) number of electron 674.0000010 magnetization 6.0431180 augmentation part 200.1188891 magnetization 5.2756838 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.091006 electrons x Angstroem Tr[quadrupol] -14342.752826 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000242 eV added-field ion interaction 1.048044 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27550E+00 rms(broyden)= 0.27550E+00 rms(prec ) = 0.28153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2345 15.7613 2.3622 2.3622 2.0697 1.6027 1.6027 1.2283 1.2283 0.7074 0.7074 0.6060 0.6060 0.6366 0.6366 0.6594 0.6594 0.5271 0.1116 0.3559 0.2765 0.2765 0.3094 0.2665 0.2576 0.2351 0.2099 0.2008 0.2046 0.1785 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.70012882 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403898.09676967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.21213264 PAW double counting = 61358.73460489 -59735.78970268 entropy T*S EENTRO = 0.00614592 eigenvalues EBANDS = -2449.73004119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.03239675 eV energy without entropy = -414.03854267 energy(sigma->0) = -414.03444539 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11106 total energy-change (2. order) :-0.2323428E+00 (-0.9953595E-03) number of electron 674.0000010 magnetization 4.3424947 augmentation part 200.1230503 magnetization 3.4571316 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.090506 electrons x Angstroem Tr[quadrupol] -14342.657238 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000240 eV added-field ion interaction 0.772245 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26480E+00 rms(broyden)= 0.26479E+00 rms(prec ) = 0.27310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3386 18.9106 2.3365 2.3365 1.8715 1.8715 1.7566 1.3116 1.3116 0.9550 0.9550 0.6840 0.6840 0.6612 0.6612 0.6471 0.6471 0.5412 0.1116 0.3653 0.2765 0.2765 0.3260 0.3045 0.2594 0.2507 0.2356 0.2102 0.2009 0.1879 0.1786 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.42433233 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403895.53258916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.94008597 PAW double counting = 61392.55145259 -59769.89823705 entropy T*S EENTRO = 0.00931446 eigenvalues EBANDS = -2451.69020317 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.26473952 eV energy without entropy = -414.27405398 energy(sigma->0) = -414.26784434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14256 total energy-change (2. order) :-0.6525957E+00 (-0.4824463E-02) number of electron 674.0000010 magnetization 1.9273077 augmentation part 200.1864677 magnetization 1.3854083 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.122178 electrons x Angstroem Tr[quadrupol] -14342.136100 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000437 eV added-field ion interaction 5.781432 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15543E+00 rms(broyden)= 0.15543E+00 rms(prec ) = 0.16214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3958 21.2407 2.1137 2.1137 2.1479 2.1479 1.6119 1.4100 1.4100 1.0050 1.0050 0.7377 0.7377 0.6531 0.6531 0.6331 0.6331 0.6262 0.4775 0.1116 0.3596 0.2765 0.2765 0.3111 0.2873 0.2532 0.2522 0.2354 0.2102 0.2009 0.1882 0.1785 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.43332268 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403865.74746835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.98515286 PAW double counting = 61453.55245460 -59831.96467365 entropy T*S EENTRO = 0.00333171 eigenvalues EBANDS = -2485.11055958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.91733521 eV energy without entropy = -414.92066692 energy(sigma->0) = -414.91844578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13464 total energy-change (2. order) :-0.5288038E+00 (-0.3077501E-02) number of electron 674.0000010 magnetization 1.1670282 augmentation part 200.2178322 magnetization 1.0907417 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.133088 electrons x Angstroem Tr[quadrupol] -14341.381434 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000518 eV added-field ion interaction 3.121019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10815E+00 rms(broyden)= 0.10815E+00 rms(prec ) = 0.11413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3930 21.7455 2.0743 2.0743 2.2468 2.2468 1.6251 1.4520 1.4520 1.0567 1.0567 0.7936 0.7936 0.6567 0.6567 0.6943 0.6190 0.6190 0.4639 0.1116 0.2765 0.2765 0.3470 0.3470 0.3146 0.2817 0.2575 0.2485 0.2357 0.2102 0.2009 0.1881 0.1785 0.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.77282748 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403844.14384294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.31635063 PAW double counting = 61455.34832718 -59834.02627955 entropy T*S EENTRO = -0.00135902 eigenvalues EBANDS = -2503.64326730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.44613898 eV energy without entropy = -415.44477997 energy(sigma->0) = -415.44568598 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12190 total energy-change (2. order) :-0.5031469E+00 (-0.1818703E-02) number of electron 674.0000010 magnetization 1.2403903 augmentation part 200.2206791 magnetization 1.3041039 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.166227 electrons x Angstroem Tr[quadrupol] -14341.164811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000808 eV added-field ion interaction 8.361766 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82725E-01 rms(broyden)= 0.82723E-01 rms(prec ) = 0.90595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 21.8115 2.3625 2.3625 2.0446 2.0446 1.5159 1.5159 1.5512 1.1244 1.1244 0.8427 0.8427 0.6601 0.6601 0.7166 0.6109 0.6109 0.5420 0.5420 0.1116 0.3674 0.2765 0.2765 0.3352 0.3051 0.2711 0.2537 0.2355 0.2474 0.2102 0.2009 0.1881 0.1785 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.01328509 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403828.88189047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.77025173 PAW double counting = 61458.98513084 -59837.66471293 entropy T*S EENTRO = -0.00116162 eigenvalues EBANDS = -2524.10129306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.94928588 eV energy without entropy = -415.94812426 energy(sigma->0) = -415.94889867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11844 total energy-change (2. order) :-0.2879153E+00 (-0.1495904E-02) number of electron 674.0000010 magnetization 1.3279740 augmentation part 200.2173336 magnetization 1.3600267 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.182563 electrons x Angstroem Tr[quadrupol] -14340.905360 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000975 eV added-field ion interaction 11.362364 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91113E-01 rms(broyden)= 0.91111E-01 rms(prec ) = 0.10330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3741 22.0368 2.5648 2.5648 2.0310 2.0310 1.4194 1.4194 1.3470 1.3470 1.1116 0.8949 0.8949 0.6940 0.6940 0.7470 0.6542 0.6542 0.5593 0.5593 0.1116 0.3571 0.3571 0.2765 0.2765 0.3089 0.2789 0.2539 0.2484 0.2355 0.2009 0.2102 0.2178 0.1881 0.1785 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.01371599 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403817.93008491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.47778862 PAW double counting = 61466.64204608 -59845.27981168 entropy T*S EENTRO = -0.00143178 eigenvalues EBANDS = -2538.09052797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23720113 eV energy without entropy = -416.23576935 energy(sigma->0) = -416.23672387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12079 total energy-change (2. order) : 0.4241534E-02 (-0.1660885E-02) number of electron 674.0000010 magnetization 1.1635924 augmentation part 200.2172773 magnetization 1.1606823 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.187647 electrons x Angstroem Tr[quadrupol] -14340.436753 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001030 eV added-field ion interaction 12.238624 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82220E-01 rms(broyden)= 0.82218E-01 rms(prec ) = 0.88236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 22.3876 2.5845 2.5845 2.0310 2.0310 1.6805 1.6805 1.3453 1.3453 0.9394 0.9394 0.9004 0.7359 0.7359 0.6506 0.6506 0.6929 0.5550 0.5550 0.4692 0.1116 0.3742 0.2765 0.2765 0.3259 0.3046 0.2733 0.2551 0.2476 0.2355 0.2102 0.2009 0.1881 0.1785 0.1681 0.1728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.88992084 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403803.44356026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.45603530 PAW double counting = 61478.10422179 -59856.73799206 entropy T*S EENTRO = -0.00153515 eigenvalues EBANDS = -2553.43115458 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.23295960 eV energy without entropy = -416.23142444 energy(sigma->0) = -416.23244788 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11367 total energy-change (2. order) : 0.2147351E-01 (-0.8501431E-03) number of electron 674.0000010 magnetization 0.8953204 augmentation part 200.2188738 magnetization 0.8999981 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.186644 electrons x Angstroem Tr[quadrupol] -14340.028362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001019 eV added-field ion interaction 11.616357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67552E-01 rms(broyden)= 0.67551E-01 rms(prec ) = 0.69649E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3709 22.7140 2.5111 2.4475 2.4475 2.0385 2.0385 1.5049 1.3509 1.3509 0.9870 0.9870 0.9578 0.7898 0.7898 0.6526 0.6526 0.6553 0.6046 0.6046 0.5081 0.1116 0.3832 0.3531 0.2765 0.2765 0.3136 0.2965 0.2693 0.2542 0.2355 0.2467 0.2102 0.2009 0.1881 0.1785 0.1682 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.26766538 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403792.33683867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46076455 PAW double counting = 61476.89675340 -59855.45738303 entropy T*S EENTRO = -0.00147823 eigenvalues EBANDS = -2563.97207402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.21148609 eV energy without entropy = -416.21000786 energy(sigma->0) = -416.21099335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11336 total energy-change (2. order) :-0.1172697E+00 (-0.6818688E-03) number of electron 674.0000010 magnetization 0.7304084 augmentation part 200.2191987 magnetization 0.7495018 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.184327 electrons x Angstroem Tr[quadrupol] -14339.686170 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000994 eV added-field ion interaction 10.922164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56758E-01 rms(broyden)= 0.56757E-01 rms(prec ) = 0.60231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 22.8827 2.9823 2.5575 2.5575 2.0534 2.0534 1.4143 1.4143 1.4504 1.0570 1.0570 0.8339 0.8339 0.8478 0.6657 0.6657 0.6396 0.6396 0.5955 0.5955 0.4904 0.1116 0.3686 0.2765 0.2765 0.3418 0.3096 0.2856 0.2625 0.2536 0.2355 0.2465 0.2102 0.2009 0.1881 0.1785 0.1682 0.1667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.57349727 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403782.83064048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34395928 PAW double counting = 61463.74603932 -59842.12430652 entropy T*S EENTRO = -0.00099631 eigenvalues EBANDS = -2572.96741285 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32875578 eV energy without entropy = -416.32775947 energy(sigma->0) = -416.32842368 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12055 total energy-change (2. order) :-0.1179698E+00 (-0.1054331E-02) number of electron 674.0000010 magnetization 0.6048562 augmentation part 200.2174345 magnetization 0.6115362 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.178106 electrons x Angstroem Tr[quadrupol] -14339.278731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000928 eV added-field ion interaction 10.553566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53102E-01 rms(broyden)= 0.53102E-01 rms(prec ) = 0.57741E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3945 22.9560 4.3864 2.0559 2.0559 2.2629 2.2629 1.7101 1.4525 1.4525 1.1864 1.1864 0.8622 0.8622 0.7138 0.7138 0.6948 0.6948 0.6874 0.6338 0.6338 0.5005 0.1116 0.3918 0.3607 0.2765 0.2765 0.3220 0.3039 0.2761 0.2355 0.2534 0.2534 0.2466 0.2102 0.2009 0.1881 0.1785 0.1682 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.20496490 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403771.07907596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22413866 PAW double counting = 61456.04709381 -59834.25717256 entropy T*S EENTRO = -0.00029639 eigenvalues EBANDS = -2584.51748255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.44672557 eV energy without entropy = -416.44642918 energy(sigma->0) = -416.44662677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12305 total energy-change (2. order) :-0.1024896E+00 (-0.1148508E-02) number of electron 674.0000010 magnetization 0.5010804 augmentation part 200.2156723 magnetization 0.4844525 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.162419 electrons x Angstroem Tr[quadrupol] -14338.706737 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000772 eV added-field ion interaction 8.654850 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41035E-01 rms(broyden)= 0.41034E-01 rms(prec ) = 0.46581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4209 23.0580 5.6898 2.3387 2.3387 2.0436 2.0436 2.0123 1.3663 1.3663 1.2094 1.2094 0.9354 0.9354 0.7997 0.7997 0.6666 0.6666 0.7253 0.6227 0.6227 0.5057 0.5057 0.1116 0.3676 0.3570 0.2765 0.2765 0.3110 0.3011 0.2757 0.2009 0.2102 0.2355 0.2551 0.2474 0.2474 0.1881 0.1785 0.1682 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.30640492 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403756.30686494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.09535103 PAW double counting = 61459.47455724 -59837.61578400 entropy T*S EENTRO = -0.00049342 eigenvalues EBANDS = -2597.43349048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54921512 eV energy without entropy = -416.54872170 energy(sigma->0) = -416.54905065 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11399 total energy-change (2. order) :-0.1138059E+00 (-0.4150549E-03) number of electron 674.0000010 magnetization 0.3491082 augmentation part 200.2144472 magnetization 0.3155703 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.152258 electrons x Angstroem Tr[quadrupol] -14338.473896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000678 eV added-field ion interaction 7.659111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31906E-01 rms(broyden)= 0.31905E-01 rms(prec ) = 0.37031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4327 23.2027 6.5816 2.4967 2.4967 2.0411 2.0411 2.0664 1.3716 1.3716 1.1889 1.1889 0.9698 0.9698 0.8115 0.8115 0.7433 0.6668 0.6668 0.6212 0.6212 0.5158 0.5158 0.1116 0.3983 0.3835 0.3503 0.2765 0.2765 0.3119 0.3006 0.2739 0.2544 0.2355 0.2488 0.2452 0.2102 0.2009 0.1881 0.1785 0.1682 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.31076006 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403749.92364646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.95889302 PAW double counting = 61460.63433299 -59838.77353628 entropy T*S EENTRO = -0.00057078 eigenvalues EBANDS = -2602.80035812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.66302105 eV energy without entropy = -416.66245026 energy(sigma->0) = -416.66283079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10883 total energy-change (2. order) :-0.7578187E-01 (-0.1715109E-03) number of electron 674.0000010 magnetization 0.1371963 augmentation part 200.2152546 magnetization 0.1099635 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.143257 electrons x Angstroem Tr[quadrupol] -14338.370546 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000600 eV added-field ion interaction 6.778875 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23344E-01 rms(broyden)= 0.23343E-01 rms(prec ) = 0.27128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4745 23.2806 8.1208 2.6212 2.6212 2.0419 2.0419 2.0389 1.3913 1.3913 1.4077 1.4077 0.9932 0.9932 0.8222 0.8222 0.6723 0.6723 0.7165 0.7165 0.6622 0.6468 0.6468 0.4872 0.1116 0.3922 0.3612 0.2765 0.2765 0.3268 0.3061 0.2947 0.2715 0.2009 0.2102 0.2355 0.2549 0.2473 0.2457 0.1881 0.1785 0.1682 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.43060173 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403747.41040712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.86701518 PAW double counting = 61461.81120284 -59839.98095066 entropy T*S EENTRO = -0.00081498 eigenvalues EBANDS = -2604.38655444 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73880292 eV energy without entropy = -416.73798794 energy(sigma->0) = -416.73853126 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11201 total energy-change (2. order) :-0.1025373E+00 (-0.1703826E-03) number of electron 674.0000010 magnetization -0.0040912 augmentation part 200.2157617 magnetization -0.0115279 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.128797 electrons x Angstroem Tr[quadrupol] -14338.304073 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000485 eV added-field ion interaction 5.710357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16081E-01 rms(broyden)= 0.16080E-01 rms(prec ) = 0.19289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5057 23.3670 9.7988 2.6599 2.6599 2.0418 2.0418 1.9397 1.9397 1.3936 1.3936 1.3484 1.0048 1.0048 0.8287 0.8287 0.7874 0.7874 0.6691 0.6691 0.6343 0.6343 0.6225 0.4963 0.4963 0.1116 0.3790 0.3624 0.2765 0.2765 0.3235 0.3048 0.2948 0.2714 0.2009 0.2102 0.2355 0.2547 0.2479 0.2453 0.1881 0.1785 0.1682 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.36219867 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403746.69975463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76274674 PAW double counting = 61465.09172499 -59843.30808800 entropy T*S EENTRO = -0.00099325 eigenvalues EBANDS = -2603.98027924 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84134020 eV energy without entropy = -416.84034695 energy(sigma->0) = -416.84100911 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10871 total energy-change (2. order) :-0.6796526E-01 (-0.8215881E-04) number of electron 674.0000010 magnetization -0.0539839 augmentation part 200.2175430 magnetization -0.0433568 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.119364 electrons x Angstroem Tr[quadrupol] -14338.260566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000417 eV added-field ion interaction 4.936020 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97407E-02 rms(broyden)= 0.97403E-02 rms(prec ) = 0.10957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5115 23.3922 10.7395 2.6370 2.6370 2.0423 2.0423 2.0766 2.0766 1.3950 1.3950 1.2489 1.0056 1.0056 0.8769 0.8769 0.8211 0.8211 0.6690 0.6690 0.6388 0.6388 0.6291 0.6291 0.5017 0.1116 0.3916 0.3632 0.2765 0.2765 0.3394 0.3204 0.3051 0.2918 0.2708 0.2548 0.2355 0.2479 0.2451 0.2102 0.2009 0.1881 0.1785 0.1682 0.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.58793071 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403746.26435762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69794163 PAW double counting = 61465.74955562 -59843.97968359 entropy T*S EENTRO = -0.00099167 eigenvalues EBANDS = -2603.63080507 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.90930546 eV energy without entropy = -416.90831379 energy(sigma->0) = -416.90897490 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10396 total energy-change (2. order) :-0.1475631E-01 (-0.2631643E-04) number of electron 674.0000010 magnetization -0.0486589 augmentation part 200.2190005 magnetization -0.0298528 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.113739 electrons x Angstroem Tr[quadrupol] -14338.251463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000378 eV added-field ion interaction 4.364045 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85861E-02 rms(broyden)= 0.85859E-02 rms(prec ) = 0.90250E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5299 23.5314 10.9022 2.6454 1.8063 1.8063 1.9828 1.6611 1.6611 1.2917 1.2917 1.0025 0.9363 0.9363 0.7892 0.7892 0.6216 0.6216 0.5252 0.5252 0.5736 0.4472 0.3929 0.3616 0.1662 0.1680 0.1782 0.1874 0.1980 0.1980 0.2096 0.3310 0.3085 0.3085 0.2960 0.2893 0.2703 0.2393 0.2472 0.2472 0.2523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.01599395 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403746.54234899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68661744 PAW double counting = 61465.02176342 -59843.25671112 entropy T*S EENTRO = -0.00086848 eigenvalues EBANDS = -2602.77961251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92406177 eV energy without entropy = -416.92319329 energy(sigma->0) = -416.92377228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9577 total energy-change (2. order) :-0.1086555E-02 (-0.9928385E-05) number of electron 674.0000010 magnetization -0.0134728 augmentation part 200.2198311 magnetization 0.0061161 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.110000 electrons x Angstroem Tr[quadrupol] -14338.274781 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000354 eV added-field ion interaction 4.220562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.65221E-02 rms(broyden)= 0.65219E-02 rms(prec ) = 0.69800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5264 23.3578 11.2946 2.5696 2.4215 1.7973 1.7973 1.7209 1.7209 1.3201 1.3201 1.3010 0.8968 0.8968 0.7901 0.7901 0.6247 0.5892 0.5892 0.5235 0.5235 0.4849 0.4257 0.3848 0.3616 0.1663 0.1680 0.1783 0.1876 0.2010 0.2010 0.3091 0.3091 0.3189 0.2093 0.3008 0.2774 0.2675 0.2400 0.2519 0.2480 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.87253544 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403747.38269787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68755161 PAW double counting = 61465.50291457 -59843.76016119 entropy T*S EENTRO = -0.00089532 eigenvalues EBANDS = -2601.77550009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92514832 eV energy without entropy = -416.92425300 energy(sigma->0) = -416.92484988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9238 total energy-change (2. order) :-0.3197663E-02 (-0.8898078E-05) number of electron 674.0000010 magnetization 0.0157110 augmentation part 200.2190570 magnetization 0.0262185 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.104415 electrons x Angstroem Tr[quadrupol] -14338.287804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000319 eV added-field ion interaction 3.694749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46125E-02 rms(broyden)= 0.46123E-02 rms(prec ) = 0.56687E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5197 23.2242 11.6613 2.7235 1.8057 1.8057 2.2818 1.7915 1.7915 1.4239 1.4239 1.0659 0.9807 0.9807 0.8289 0.8289 0.6856 0.6201 0.6201 0.5233 0.5233 0.5899 0.4860 0.3951 0.3605 0.3458 0.1663 0.1680 0.1784 0.1875 0.2004 0.2004 0.2093 0.3211 0.3064 0.3064 0.2979 0.2708 0.2408 0.2580 0.2470 0.2470 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.34675767 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403748.56750179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69036408 PAW double counting = 61465.42655097 -59843.69347974 entropy T*S EENTRO = -0.00095197 eigenvalues EBANDS = -2600.06118972 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92834599 eV energy without entropy = -416.92739401 energy(sigma->0) = -416.92802866 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8497 total energy-change (2. order) :-0.2263137E-02 (-0.5317112E-05) number of electron 674.0000010 magnetization 0.0174566 augmentation part 200.2178594 magnetization 0.0185711 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.100801 electrons x Angstroem Tr[quadrupol] -14338.311276 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000297 eV added-field ion interaction 3.566859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31612E-02 rms(broyden)= 0.31610E-02 rms(prec ) = 0.39971E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5102 23.2163 11.8721 2.8005 1.8035 1.8035 2.1819 1.7703 1.7703 1.6667 1.2320 1.2320 1.0823 1.0823 0.8206 0.8206 0.8308 0.6296 0.6140 0.6140 0.5301 0.5301 0.5097 0.4191 0.3926 0.3613 0.1661 0.1680 0.1783 0.1871 0.1962 0.1962 0.2096 0.3283 0.3112 0.3038 0.3038 0.2978 0.2701 0.2403 0.2533 0.2498 0.2470 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.21888910 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403749.62213663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69478425 PAW double counting = 61464.45687248 -59842.72135866 entropy T*S EENTRO = -0.00096821 eigenvalues EBANDS = -2598.88779597 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93060912 eV energy without entropy = -416.92964091 energy(sigma->0) = -416.93028639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7910 total energy-change (2. order) :-0.1933406E-02 (-0.3516624E-05) number of electron 674.0000010 magnetization 0.0080552 augmentation part 200.2172610 magnetization 0.0065342 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.097052 electrons x Angstroem Tr[quadrupol] -14338.317950 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000276 eV added-field ion interaction 3.144649 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24090E-02 rms(broyden)= 0.24088E-02 rms(prec ) = 0.29443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5154 23.2547 11.9577 2.9526 2.7334 1.8095 1.8095 1.9256 1.7862 1.7862 1.3417 1.3417 1.0035 1.0035 0.8294 0.8294 0.7601 0.7601 0.5222 0.5222 0.5994 0.5994 0.6079 0.4812 0.3926 0.3671 0.3633 0.1662 0.1680 0.1783 0.1874 0.1978 0.1978 0.2095 0.3203 0.3072 0.3072 0.2994 0.2906 0.2703 0.2407 0.2456 0.2489 0.2477 0.2527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.79670081 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403750.52260061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69774001 PAW double counting = 61463.35311738 -59841.61634996 entropy T*S EENTRO = -0.00097213 eigenvalues EBANDS = -2597.57128255 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93254253 eV energy without entropy = -416.93157040 energy(sigma->0) = -416.93221848 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7124 total energy-change (2. order) :-0.1228829E-02 (-0.1768423E-05) number of electron 674.0000010 magnetization 0.0047188 augmentation part 200.2171978 magnetization 0.0049635 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.094137 electrons x Angstroem Tr[quadrupol] -14338.319301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000259 eV added-field ion interaction 2.769321 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20638E-02 rms(broyden)= 0.20635E-02 rms(prec ) = 0.25320E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3662 15.6900 11.9865 2.5215 2.5215 1.6094 1.6094 1.9019 1.6628 1.6628 1.0951 0.9302 0.9302 0.7697 0.7697 0.7971 0.7255 0.5579 0.5579 0.4787 0.4787 0.4545 0.3954 0.3954 0.1549 0.1673 0.1688 0.1786 0.1885 0.3503 0.3279 0.2119 0.3079 0.2342 0.2935 0.2825 0.2748 0.2634 0.2469 0.2469 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.42138843 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403751.18618876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69886326 PAW double counting = 61462.72181679 -59840.98705069 entropy T*S EENTRO = -0.00097757 eigenvalues EBANDS = -2596.53272735 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93377136 eV energy without entropy = -416.93279379 energy(sigma->0) = -416.93344550 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6725 total energy-change (2. order) :-0.7203031E-03 (-0.1176404E-05) number of electron 674.0000010 magnetization -0.0032511 augmentation part 200.2168027 magnetization -0.0019777 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.091941 electrons x Angstroem Tr[quadrupol] -14338.319566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000247 eV added-field ion interaction 2.430410 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12098E-02 rms(broyden)= 0.12093E-02 rms(prec ) = 0.14137E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3690 15.8833 12.0251 2.9501 2.6198 1.6262 1.6262 1.9354 1.7002 1.7002 1.0940 0.9415 0.9415 0.7675 0.7675 0.7685 0.7685 0.6394 0.5566 0.5566 0.4830 0.4830 0.4011 0.4011 0.3816 0.1550 0.1673 0.1688 0.1787 0.1886 0.2119 0.3321 0.3222 0.3074 0.2328 0.2915 0.2634 0.2768 0.2747 0.2467 0.2467 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.08249020 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403751.85296917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70142413 PAW double counting = 61462.42459850 -59840.68800164 entropy T*S EENTRO = -0.00096774 eigenvalues EBANDS = -2595.53217046 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93449166 eV energy without entropy = -416.93352392 energy(sigma->0) = -416.93416908 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6517 total energy-change (2. order) :-0.7118125E-03 (-0.6175602E-06) number of electron 674.0000010 magnetization -0.0198388 augmentation part 200.2166887 magnetization -0.0174966 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.090506 electrons x Angstroem Tr[quadrupol] -14338.284860 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000240 eV added-field ion interaction 1.582361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99840E-03 rms(broyden)= 0.99785E-03 rms(prec ) = 0.11367E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 15.6778 12.0470 3.0486 2.6226 2.1486 1.6645 1.6645 1.5513 1.5513 1.4170 0.9359 0.9359 0.9063 0.9063 0.7735 0.7735 0.6990 0.5477 0.5477 0.4903 0.4903 0.4276 0.4276 0.3812 0.1582 0.1669 0.1704 0.1779 0.1889 0.3538 0.3337 0.2122 0.2285 0.3094 0.3053 0.2849 0.2621 0.2760 0.2719 0.2469 0.2469 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.23444864 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403752.20415411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70216196 PAW double counting = 61462.06601010 -59840.32906144 entropy T*S EENTRO = -0.00097256 eigenvalues EBANDS = -2594.33474060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93520347 eV energy without entropy = -416.93423092 energy(sigma->0) = -416.93487929 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6433 total energy-change (2. order) :-0.5662855E-03 (-0.3666209E-06) number of electron 674.0000010 magnetization -0.0185000 augmentation part 200.2167516 magnetization -0.0128999 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.089935 electrons x Angstroem Tr[quadrupol] -14338.257362 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction 1.035700 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12945E-02 rms(broyden)= 0.12941E-02 rms(prec ) = 0.13546E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3601 15.8082 12.1058 3.2382 2.6293 2.2322 1.6350 1.6350 1.7138 1.7138 1.4145 0.9710 0.9710 1.0389 0.7649 0.7649 0.8556 0.7204 0.5776 0.5776 0.5564 0.4814 0.4814 0.4116 0.4116 0.3809 0.1583 0.1669 0.1704 0.1780 0.1889 0.3384 0.3282 0.2109 0.3071 0.3020 0.2248 0.2791 0.2754 0.2672 0.2582 0.2468 0.2468 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.68779050 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403752.31620320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70194257 PAW double counting = 61462.00591966 -59840.26910395 entropy T*S EENTRO = -0.00096457 eigenvalues EBANDS = -2593.67625530 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93576976 eV energy without entropy = -416.93480519 energy(sigma->0) = -416.93544824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5015 total energy-change (2. order) :-0.2739288E-03 (-0.2459629E-06) number of electron 674.0000010 magnetization -0.0151055 augmentation part 200.2167568 magnetization -0.0098684 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.087837 electrons x Angstroem Tr[quadrupol] -14338.430213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000226 eV added-field ion interaction 4.418507 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18149E-02 rms(broyden)= 0.18146E-02 rms(prec ) = 0.24389E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 15.8164 12.1140 3.6006 2.6088 1.6200 1.6200 2.2019 1.8721 1.8721 0.9552 0.9552 1.2254 1.1322 0.7842 0.7842 0.8617 0.7815 0.6519 0.5646 0.5646 0.4816 0.4816 0.0586 0.5091 0.4200 0.3709 0.3709 0.1666 0.1683 0.1781 0.1884 0.3381 0.3244 0.2102 0.2243 0.3073 0.2973 0.2797 0.2751 0.2671 0.2575 0.2482 0.2452 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.07060881 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403752.44330050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70216372 PAW double counting = 61462.07212187 -59840.33596899 entropy T*S EENTRO = -0.00096666 eigenvalues EBANDS = -2596.93180647 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93604369 eV energy without entropy = -416.93507703 energy(sigma->0) = -416.93572147 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4410 total energy-change (2. order) :-0.1211009E-03 (-0.1477576E-06) number of electron 674.0000010 magnetization -0.0205453 augmentation part 200.2167385 magnetization -0.0163195 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.086516 electrons x Angstroem Tr[quadrupol] -14338.509413 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000219 eV added-field ion interaction 5.900862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17264E-02 rms(broyden)= 0.17261E-02 rms(prec ) = 0.24594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2683 11.2306 11.2306 3.6037 2.6253 1.7014 1.7014 1.9582 1.8657 1.4875 0.8209 0.8209 0.9027 0.9027 0.7549 0.7549 0.6244 0.6244 0.6109 0.5736 0.5736 0.0403 0.4918 0.4047 0.3810 0.1682 0.1665 0.1777 0.1884 0.3478 0.3310 0.2244 0.3112 0.3022 0.2911 0.2703 0.2750 0.2538 0.2449 0.2467 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.55297045 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403752.53184032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70243436 PAW double counting = 61462.07288417 -59840.33704828 entropy T*S EENTRO = -0.00096740 eigenvalues EBANDS = -2598.32570229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93616479 eV energy without entropy = -416.93519739 energy(sigma->0) = -416.93584232 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4861 total energy-change (2. order) : 0.1330903E-03 (-0.1070318E-06) number of electron 674.0000010 magnetization -0.0115538 augmentation part 200.2167278 magnetization -0.0056764 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.085594 electrons x Angstroem Tr[quadrupol] -14338.551152 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000214 eV added-field ion interaction 6.604122 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30461E-02 rms(broyden)= 0.30459E-02 rms(prec ) = 0.43496E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2531 11.2088 11.2088 3.6204 2.6184 1.7309 1.7309 1.9311 1.9311 1.4946 0.8379 0.8379 0.9288 0.9288 0.7657 0.7475 0.7475 0.6008 0.6008 0.0061 0.5819 0.5819 0.4854 0.4854 0.3832 0.3832 0.1681 0.1665 0.1777 0.1884 0.3402 0.3314 0.3106 0.3018 0.2224 0.2788 0.2709 0.2558 0.2499 0.2463 0.2463 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.25623488 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403752.59723324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70267007 PAW double counting = 61461.99301370 -59840.25781405 entropy T*S EENTRO = -0.00097268 eigenvalues EBANDS = -2598.96303492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93603170 eV energy without entropy = -416.93505902 energy(sigma->0) = -416.93570747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3605 total energy-change (2. order) :-0.7234042E-04 (-0.5335999E-07) number of electron 674.0000010 magnetization -0.0051661 augmentation part 200.2166792 magnetization -0.0013651 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.085379 electrons x Angstroem Tr[quadrupol] -14338.564397 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000213 eV added-field ion interaction 6.842251 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27584E-02 rms(broyden)= 0.27583E-02 rms(prec ) = 0.39803E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2427 11.2242 11.2242 3.6903 2.6122 1.7482 1.7482 1.9446 1.9446 1.4973 0.8369 0.8369 0.9733 0.9365 0.8697 0.7397 0.7397 0.6103 0.6103 0.0118 0.6094 0.6094 0.4932 0.4522 0.4522 0.3873 0.3873 0.1681 0.1665 0.1777 0.1884 0.3410 0.3312 0.2211 0.3108 0.3028 0.2793 0.2692 0.2577 0.2524 0.2470 0.2439 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.49436488 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403752.67598901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70303179 PAW double counting = 61462.09008581 -59840.35513798 entropy T*S EENTRO = -0.00097416 eigenvalues EBANDS = -2599.12258990 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93610404 eV energy without entropy = -416.93512988 energy(sigma->0) = -416.93577932 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4597 total energy-change (2. order) :-0.1606208E-03 (-0.1544603E-06) number of electron 674.0000010 magnetization -0.0068105 augmentation part 200.2166098 magnetization -0.0046828 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.085594 electrons x Angstroem Tr[quadrupol] -14338.551813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000214 eV added-field ion interaction 6.604092 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16400E-02 rms(broyden)= 0.16397E-02 rms(prec ) = 0.24011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2422 11.4370 10.9805 3.7466 2.6364 1.7755 1.7755 2.2632 1.8578 1.4911 1.0499 1.0499 0.8423 0.8423 0.9122 0.9122 0.7240 0.7240 0.6053 0.6053 0.0107 0.5692 0.5692 0.5053 0.5053 0.3956 0.3717 0.3465 0.1681 0.1665 0.1770 0.1883 0.3353 0.3108 0.3026 0.2223 0.2804 0.2701 0.2434 0.2434 0.2585 0.2453 0.2475 0.2509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.25620484 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403752.79829146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70346088 PAW double counting = 61462.13947926 -59840.40462898 entropy T*S EENTRO = -0.00097015 eigenvalues EBANDS = -2598.76262357 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93626466 eV energy without entropy = -416.93529451 energy(sigma->0) = -416.93594128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3965 total energy-change (2. order) :-0.1381055E-03 (-0.9225645E-07) number of electron 674.0000010 magnetization -0.0057400 augmentation part 200.2166494 magnetization -0.0034658 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.086217 electrons x Angstroem Tr[quadrupol] -14338.523444 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000217 eV added-field ion interaction 6.137710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84392E-03 rms(broyden)= 0.84326E-03 rms(prec ) = 0.11863E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2370 11.6814 10.7213 4.0203 2.6367 2.4077 1.6745 1.6745 1.8793 1.4913 1.1292 1.1292 0.8644 0.8644 0.9286 0.9286 0.0158 0.7215 0.7215 0.6078 0.6078 0.5964 0.5964 0.5057 0.5057 0.4973 0.3921 0.3921 0.1681 0.1666 0.1768 0.3432 0.3346 0.1881 0.3110 0.3027 0.2218 0.2188 0.2792 0.2719 0.2595 0.2540 0.2480 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.78981939 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403752.81198475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70330370 PAW double counting = 61462.13806746 -59840.40299182 entropy T*S EENTRO = -0.00096859 eigenvalues EBANDS = -2598.28275267 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93640277 eV energy without entropy = -416.93543418 energy(sigma->0) = -416.93607990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4721 total energy-change (2. order) :-0.7392728E-04 (-0.1343503E-06) number of electron 674.0000010 magnetization -0.0021178 augmentation part 200.2166652 magnetization -0.0001895 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.086640 electrons x Angstroem Tr[quadrupol] -14338.495821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000220 eV added-field ion interaction 5.650827 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36147E-03 rms(broyden)= 0.35996E-03 rms(prec ) = 0.38199E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1035 12.0895 4.1209 4.1209 2.3957 1.7598 1.7598 1.4542 1.1265 1.1265 1.2181 1.2181 1.0287 0.6877 0.6877 0.8039 0.0228 0.6750 0.6520 0.6520 0.5433 0.5433 0.4581 0.4215 0.4215 0.3985 0.1665 0.1682 0.1880 0.3387 0.2102 0.3109 0.3054 0.2899 0.2779 0.2343 0.2644 0.2532 0.2483 0.2483 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.30293500 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403752.84397875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70332306 PAW double counting = 61462.12318206 -59840.38794078 entropy T*S EENTRO = -0.00096515 eigenvalues EBANDS = -2597.76413665 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93647669 eV energy without entropy = -416.93551155 energy(sigma->0) = -416.93615498 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3255 total energy-change (2. order) :-0.6010167E-05 (-0.3960371E-07) number of electron 674.0000010 magnetization -0.0021178 augmentation part 200.2166652 magnetization -0.0001895 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.087020 electrons x Angstroem Tr[quadrupol] -14338.468461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000222 eV added-field ion interaction 5.156312 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.80841770 Ewald energy TEWEN = 353895.98047121 -Hartree energ DENC = -403752.85661746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70336591 PAW double counting = 61462.10273516 -59840.36731778 entropy T*S EENTRO = -0.00096488 eigenvalues EBANDS = -2597.25720588 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.93648270 eV energy without entropy = -416.93551783 energy(sigma->0) = -416.93616108 -------------------------------------------------------------------------------------------------------- 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 -73.9617 2 -73.9522 3 -73.9556 4 -73.9660 5 -73.9600 6 -73.9640 7 -73.9593 8 -73.9616 9 -73.9716 10 -73.9515 11 -73.9623 12 -73.9496 13 -73.9676 14 -73.9627 15 -73.9667 16 -73.9554 17 -74.4757 18 -74.4876 19 -74.4697 20 -74.4750 21 -74.4743 22 -74.4825 23 -74.4677 24 -74.4880 25 -74.4760 26 -74.4738 27 -74.4799 28 -74.4748 29 -74.4870 30 -74.4834 31 -74.4833 32 -74.4829 33 -74.4896 34 -74.4730 35 -74.5011 36 -74.4793 37 -74.4745 38 -74.4672 39 -74.4773 40 -74.4792 41 -74.4717 42 -74.4711 43 -74.4759 44 -74.4683 45 -74.4605 46 -74.4759 47 -74.5051 48 -74.4677 49 -73.9611 50 -73.9512 51 -73.9956 52 -73.9667 53 -74.0388 54 -73.9285 55 -73.9722 56 -73.9635 57 -73.9627 58 -73.9579 59 -73.9586 60 -73.9672 61 -73.9672 62 -73.9897 63 -73.9404 64 -73.9677 65 -40.4637 66 -40.1109 67 -39.6637 68 -40.1991 69 -76.7281 70 -76.4325 71 -76.6684 72 -75.8720 73 -94.9156 E-fermi : -0.3108 XC(G=0): -5.1232 alpha+bet : -5.3762 Fermi energy: -0.3107881374 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.2587 1.00000 2 -20.9845 1.00000 3 -20.7969 1.00000 4 -20.4591 1.00000 5 -12.4715 1.00000 6 -9.9074 1.00000 7 -9.6233 1.00000 8 -8.6863 1.00000 9 -8.5449 1.00000 10 -8.0712 1.00000 11 -8.0666 1.00000 12 -8.0659 1.00000 13 -8.0647 1.00000 14 -8.0624 1.00000 15 -8.0588 1.00000 16 -7.4489 1.00000 17 -7.3867 1.00000 18 -7.1430 1.00000 19 -7.1366 1.00000 20 -7.1332 1.00000 21 -7.0933 1.00000 22 -7.0006 1.00000 23 -6.9938 1.00000 24 -6.9930 1.00000 25 -6.9884 1.00000 26 -6.9759 1.00000 27 -6.9741 1.00000 28 -6.9729 1.00000 29 -6.9705 1.00000 30 -6.9366 1.00000 31 -6.8500 1.00000 32 -6.5336 1.00000 33 -6.5312 1.00000 34 -6.5304 1.00000 35 -6.2759 1.00000 36 -6.2593 1.00000 37 -6.2322 1.00000 38 -6.2304 1.00000 39 -6.2266 1.00000 40 -6.2259 1.00000 41 -6.2232 1.00000 42 -6.2228 1.00000 43 -6.2192 1.00000 44 -6.2188 1.00000 45 -6.2181 1.00000 46 -6.2152 1.00000 47 -6.2140 1.00000 48 -6.2099 1.00000 49 -6.2095 1.00000 50 -6.2011 1.00000 51 -6.1324 1.00000 52 -6.1244 1.00000 53 -6.1208 1.00000 54 -6.0655 1.00000 55 -6.0646 1.00000 56 -6.0606 1.00000 57 -6.0588 1.00000 58 -6.0568 1.00000 59 -6.0543 1.00000 60 -5.9298 1.00000 61 -5.8720 1.00000 62 -5.8690 1.00000 63 -5.8664 1.00000 64 -5.8638 1.00000 65 -5.8572 1.00000 66 -5.7465 1.00000 67 -5.7434 1.00000 68 -5.7406 1.00000 69 -5.7389 1.00000 70 -5.7347 1.00000 71 -5.7341 1.00000 72 -5.5466 1.00000 73 -5.3962 1.00000 74 -5.3930 1.00000 75 -5.3908 1.00000 76 -5.3902 1.00000 77 -5.3879 1.00000 78 -5.3745 1.00000 79 -5.3005 1.00000 80 -5.2958 1.00000 81 -5.2641 1.00000 82 -5.2432 1.00000 83 -5.2355 1.00000 84 -5.2296 1.00000 85 -5.2279 1.00000 86 -5.2266 1.00000 87 -5.2177 1.00000 88 -5.1924 1.00000 89 -5.1888 1.00000 90 -5.1871 1.00000 91 -5.1853 1.00000 92 -5.1846 1.00000 93 -5.1726 1.00000 94 -4.7933 1.00000 95 -4.7913 1.00000 96 -4.7845 1.00000 97 -4.7749 1.00000 98 -4.7739 1.00000 99 -4.7706 1.00000 100 -4.7281 1.00000 101 -4.7271 1.00000 102 -4.7237 1.00000 103 -4.7209 1.00000 104 -4.7203 1.00000 105 -4.7165 1.00000 106 -4.7164 1.00000 107 -4.7150 1.00000 108 -4.7137 1.00000 109 -4.7123 1.00000 110 -4.7076 1.00000 111 -4.6900 1.00000 112 -4.5939 1.00000 113 -4.5896 1.00000 114 -4.5862 1.00000 115 -4.5837 1.00000 116 -4.5827 1.00000 117 -4.5799 1.00000 118 -4.3431 1.00000 119 -4.3214 1.00000 120 -4.3017 1.00000 121 -4.2996 1.00000 122 -4.2938 1.00000 123 -4.2880 1.00000 124 -4.2852 1.00000 125 -4.2810 1.00000 126 -4.2769 1.00000 127 -4.2167 1.00000 128 -4.2137 1.00000 129 -4.2063 1.00000 130 -4.1706 1.00000 131 -4.1541 1.00000 132 -4.1480 1.00000 133 -4.1365 1.00000 134 -4.1344 1.00000 135 -4.1320 1.00000 136 -4.1300 1.00000 137 -4.0865 1.00000 138 -4.0179 1.00000 139 -3.9944 1.00000 140 -3.9923 1.00000 141 -3.9897 1.00000 142 -3.9887 1.00000 143 -3.9805 1.00000 144 -3.9772 1.00000 145 -3.9724 1.00000 146 -3.9722 1.00000 147 -3.9093 1.00000 148 -3.8610 1.00000 149 -3.8588 1.00000 150 -3.7667 1.00000 151 -3.7622 1.00000 152 -3.7576 1.00000 153 -3.7549 1.00000 154 -3.7525 1.00000 155 -3.7464 1.00000 156 -3.6678 1.00000 157 -3.6620 1.00000 158 -3.6559 1.00000 159 -3.5473 1.00000 160 -3.5083 1.00000 161 -3.5063 1.00000 162 -3.5026 1.00000 163 -3.5000 1.00000 164 -3.4975 1.00000 165 -3.4963 1.00000 166 -3.4166 1.00000 167 -3.4007 1.00000 168 -3.3999 1.00000 169 -3.3912 1.00000 170 -3.3881 1.00000 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| | 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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-.179E+02 -.147E-03 -.799E-04 -.401E-02 ----------------------------------------------------------------------------------------------- -.626E+02 -.185E+02 0.193E+02 -.597E-12 -.426E-13 -.136E-11 0.626E+02 0.185E+02 -.201E+02 -.220E-03 -.940E-03 0.862E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00114 6.36589 0.02041 0.000797 -0.002524 -0.003627 9.61816 8.76677 0.01687 0.000353 -0.000639 0.003991 8.23185 6.36679 0.02119 0.000177 -0.001593 -0.010268 6.84393 8.76698 0.02842 0.002156 -0.001267 -0.003816 12.38597 3.96447 0.02116 0.003199 -0.000530 -0.001078 11.00301 1.56232 0.03122 0.001242 0.000066 -0.001021 9.61729 3.96456 0.02376 -0.000035 -0.001161 -0.008823 2.68766 1.56500 0.01956 0.000609 -0.000480 -0.008312 15.15957 8.76645 0.03336 0.003766 -0.001030 0.002468 13.77140 6.36762 0.01751 0.003900 -0.002067 -0.000731 12.38646 8.76620 0.02389 0.002716 0.000371 0.005069 5.45849 6.36648 0.01786 0.003646 -0.002140 -0.004308 8.23029 1.56267 0.02729 0.001551 0.002201 -0.002670 6.84631 3.96381 0.02168 0.000803 0.001343 -0.002552 5.45944 1.56315 0.02516 0.000822 -0.001614 -0.007389 4.07263 3.96407 0.01582 0.001753 0.001471 -0.007678 12.38676 7.16069 2.31773 0.001957 -0.002425 -0.007144 11.00214 4.75696 2.31852 -0.000584 -0.002770 -0.007979 9.61708 7.16403 2.31529 -0.003649 -0.001949 -0.007186 13.77275 4.75975 2.30698 0.002698 -0.003100 -0.003675 11.00232 9.56032 2.32388 0.000529 0.001653 -0.004566 4.07476 2.35990 2.31626 -0.008246 -0.000871 -0.019906 8.23360 9.56490 2.31509 -0.005052 -0.005342 -0.002246 12.39123 2.35589 2.32150 0.000165 0.002855 -0.002537 8.23093 4.76011 2.31436 -0.005610 0.002680 0.000858 6.84249 7.16071 2.31687 0.003094 -0.002415 0.003196 5.45772 4.75856 2.30810 0.001602 0.002275 -0.007321 15.15990 7.15826 2.31921 0.003714 0.000700 -0.001808 9.61863 2.35448 2.32246 0.001327 0.003699 -0.001344 13.77251 9.55987 2.32737 0.003771 -0.001898 -0.002082 6.84469 2.35812 2.32168 -0.001493 0.000626 -0.011112 16.54632 9.55285 2.33720 0.001963 -0.002234 -0.002822 5.45979 3.15058 4.57064 0.001184 -0.002486 -0.019558 4.06815 5.55110 4.55480 0.003662 0.003394 0.010796 2.68076 3.15058 4.56985 -0.009624 -0.000527 -0.007151 12.38242 5.54943 4.56792 -0.001520 -0.000857 -0.009359 6.84562 0.75516 4.58616 0.002199 0.003019 -0.006594 11.00081 7.95531 4.58068 0.001566 -0.001674 -0.008636 4.07132 0.75689 4.58074 -0.002309 -0.006851 -0.005986 13.77252 7.96023 4.57782 -0.000647 -0.001512 -0.000537 9.61900 5.55196 4.56873 -0.020928 0.004105 0.022859 8.23970 3.15008 4.57235 -0.007766 0.004665 0.003468 6.84352 5.55400 4.56167 0.000669 -0.000248 0.029745 11.00175 3.14568 4.58137 -0.012346 0.012827 0.006583 8.22966 7.96665 4.56661 0.002020 -0.039600 0.033735 1.29809 0.75209 4.58647 -0.004238 -0.002815 -0.010344 5.45814 7.94525 4.59778 -0.000661 -0.013808 0.015983 9.61761 0.75020 4.59152 -0.001661 0.000721 -0.005066 6.85023 3.93397 6.84799 -0.001799 -0.018215 -0.006589 5.45495 1.54229 6.88325 0.010344 0.007368 -0.021909 4.04991 3.93098 6.83423 0.015464 -0.021323 -0.028731 8.22931 1.54564 6.88996 -0.002560 0.004180 -0.011262 5.45158 6.33896 6.86478 0.001316 -0.018430 0.018127 15.15174 8.75169 6.89335 -0.000638 -0.001025 -0.014906 13.75116 6.35569 6.84104 -0.006681 -0.005447 -0.011050 12.38252 8.75301 6.88590 -0.005442 0.006892 -0.017949 2.67763 1.54203 6.88323 0.000330 -0.005863 -0.021870 12.37572 3.94700 6.87640 -0.011513 -0.002390 -0.019609 10.99647 1.54678 6.89266 -0.007635 0.008291 -0.027011 9.61752 3.94694 6.88445 -0.026516 0.009296 0.051728 9.61388 8.75306 6.87957 -0.011185 -0.024187 -0.020190 8.24047 6.35738 6.84564 -0.001120 -0.001352 -0.025859 6.84587 8.75331 6.88599 0.001993 -0.027802 -0.018749 10.99933 6.35198 6.87747 -0.022240 -0.011678 -0.015498 8.41164 3.46791 9.62517 0.341774 -1.043537 -0.451576 8.18408 5.28883 8.85786 0.515369 -0.323490 0.144971 5.52015 4.88268 9.61632 0.075413 -0.035536 0.225767 4.72536 6.20075 9.59636 -0.132175 0.186470 0.183296 7.71760 5.41158 9.73992 -0.653705 0.859598 0.324982 4.75163 5.31897 9.18884 -0.041163 0.121390 -0.148784 8.58038 3.26346 10.57439 -0.885230 0.656259 0.041435 6.33301 4.45636 11.42445 0.564205 -0.601351 -0.161381 7.77055 4.61324 11.17577 0.310152 0.341636 0.111097 ----------------------------------------------------------------------------------- total drift: -0.000425 -0.000206 0.012567 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -454.6565606142 eV energy without entropy= -454.6555957383 energy(sigma->0) = -454.65623899 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.202 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.203 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.215 7.201 7.791 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 0.376 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.215 7.201 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.198 7.835 20 0.365 0.274 7.198 7.837 21 0.365 0.273 7.198 7.835 22 0.366 0.274 7.197 7.836 23 0.365 0.273 7.199 7.837 24 0.366 0.273 7.196 7.835 25 0.365 0.273 7.198 7.836 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.834 30 0.366 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.197 7.835 33 0.366 0.274 7.197 7.837 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.195 7.836 36 0.366 0.273 7.198 7.837 37 0.365 0.272 7.197 7.835 38 0.365 0.272 7.198 7.834 39 0.365 0.272 7.197 7.835 40 0.365 0.273 7.197 7.836 41 0.366 0.272 7.198 7.836 42 0.366 0.273 7.198 7.837 43 0.366 0.274 7.198 7.837 44 0.365 0.273 7.199 7.837 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.197 7.836 47 0.365 0.274 7.191 7.831 48 0.365 0.273 7.198 7.836 49 0.375 0.216 7.216 7.807 50 0.375 0.214 7.204 7.792 51 0.368 0.213 7.211 7.791 52 0.375 0.215 7.202 7.792 53 0.360 0.216 7.202 7.779 54 0.374 0.212 7.207 7.793 55 0.376 0.214 7.209 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 0.377 0.218 7.205 7.801 61 0.376 0.215 7.202 7.792 62 0.380 0.222 7.213 7.815 63 0.374 0.212 7.205 7.791 64 0.375 0.215 7.202 7.793 65 1.165 0.658 0.365 2.189 66 1.114 0.663 0.327 2.105 67 1.156 0.651 0.351 2.158 68 1.181 0.632 0.356 2.169 69 0.149 0.639 0.000 0.788 70 0.147 0.640 0.000 0.787 71 0.152 0.627 0.000 0.779 72 0.154 0.625 0.000 0.779 73 0.525 0.664 0.096 1.286 -------------------------------------------------- tot 29.42 21.40 462.33 513.16 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): 5540.552 User time (sec): 4636.732 System time (sec): 903.821 Elapsed time (sec): 5553.829 Maximum memory used (kb): 208812. Average memory used (kb): N/A Minor page faults: 536897 Major page faults: 6 Voluntary context switches: 3259