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 2024.09.21 03:12:01 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 0.660 0.663 0.001- 3 2.77 7 2.77 10 2.77 2 2.77 5 2.77 11 2.77 17 2.80 19 2.80 18 2.80 2 0.410 0.913 0.001- 15 2.77 11 2.77 8 2.77 3 2.77 1 2.77 4 2.77 23 2.80 21 2.80 19 2.80 3 0.410 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 19 2.79 25 2.80 26 2.80 4 0.160 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 32 2.80 26 2.80 5 0.910 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 10 2.77 16 2.77 20 2.79 18 2.80 24 2.80 6 0.911 0.162 0.001- 4 2.77 8 2.77 9 2.77 5 2.77 13 2.77 7 2.77 24 2.79 29 2.79 32 2.82 7 0.660 0.413 0.001- 5 2.77 1 2.77 14 2.77 3 2.77 13 2.77 6 2.77 18 2.80 25 2.80 29 2.80 8 0.160 0.163 0.001- 6 2.77 4 2.77 2 2.77 16 2.77 5 2.77 15 2.77 22 2.80 24 2.80 23 2.80 9 0.910 0.913 0.001- 6 2.77 4 2.77 13 2.77 12 2.77 10 2.77 11 2.77 30 2.79 28 2.80 32 2.80 10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.79 17 2.80 28 2.80 11 0.660 0.913 0.001- 15 2.77 2 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.160 0.663 0.001- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 27 2.80 28 2.80 26 2.80 13 0.660 0.163 0.001- 14 2.77 11 2.77 9 2.77 15 2.77 7 2.77 6 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 12 2.77 3 2.77 15 2.77 16 2.77 27 2.79 25 2.80 31 2.80 15 0.410 0.162 0.001- 2 2.77 11 2.77 13 2.77 16 2.77 8 2.77 14 2.77 22 2.79 31 2.80 21 2.80 16 0.160 0.413 0.001- 8 2.77 15 2.77 12 2.77 14 2.77 5 2.77 10 2.78 20 2.79 22 2.80 27 2.80 17 0.744 0.746 0.080- 38 2.77 40 2.77 36 2.77 21 2.77 30 2.77 19 2.77 20 2.77 18 2.77 28 2.78 10 2.80 1 2.80 11 2.80 18 0.744 0.495 0.080- 36 2.75 41 2.76 25 2.77 29 2.77 19 2.77 20 2.77 17 2.77 44 2.78 24 2.78 7 2.80 5 2.80 1 2.80 19 0.494 0.746 0.080- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 25 2.77 26 2.77 18 2.77 41 2.78 3 2.79 1 2.80 2 2.80 20 0.994 0.496 0.080- 34 2.75 36 2.77 35 2.77 28 2.77 17 2.77 27 2.77 18 2.77 22 2.77 24 2.78 5 2.79 16 2.79 10 2.79 21 0.494 0.996 0.080- 39 2.76 19 2.77 23 2.77 38 2.77 37 2.77 17 2.77 22 2.77 30 2.77 31 2.77 11 2.80 15 2.80 2 2.80 22 0.244 0.245 0.080- 35 2.76 33 2.77 23 2.77 21 2.77 24 2.77 31 2.77 39 2.77 27 2.77 20 2.77 15 2.79 16 2.80 8 2.80 23 0.244 0.996 0.080- 39 2.77 19 2.77 21 2.77 24 2.77 22 2.77 45 2.77 46 2.77 32 2.77 26 2.77 4 2.79 2 2.80 8 2.80 24 0.994 0.245 0.080- 35 2.75 29 2.77 23 2.77 22 2.77 46 2.77 44 2.78 20 2.78 18 2.78 32 2.78 6 2.79 5 2.80 8 2.80 25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 19 2.77 31 2.77 29 2.78 14 2.80 3 2.80 7 2.80 26 0.244 0.745 0.080- 45 2.76 32 2.76 43 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.77 47 2.78 12 2.80 3 2.80 4 2.80 27 0.244 0.496 0.080- 34 2.75 43 2.77 33 2.77 26 2.77 28 2.77 25 2.77 31 2.77 22 2.77 20 2.77 14 2.79 16 2.80 12 2.80 28 0.994 0.745 0.080- 34 2.75 32 2.76 40 2.76 26 2.77 27 2.77 20 2.77 30 2.78 17 2.78 47 2.78 9 2.80 12 2.80 10 2.80 29 0.744 0.245 0.080- 42 2.76 44 2.77 24 2.77 18 2.77 30 2.77 31 2.77 48 2.77 25 2.78 32 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 37 2.76 48 2.77 31 2.77 29 2.77 17 2.77 21 2.77 32 2.77 28 2.78 9 2.79 11 2.80 13 2.80 31 0.494 0.246 0.080- 33 2.75 37 2.77 30 2.77 42 2.77 27 2.77 22 2.77 21 2.77 29 2.77 25 2.77 13 2.80 14 2.80 15 2.80 32 0.995 0.994 0.081- 46 2.75 48 2.76 26 2.76 28 2.76 23 2.77 30 2.77 24 2.78 29 2.78 47 2.79 9 2.80 4 2.80 6 2.82 33 0.328 0.328 0.158- 31 2.75 51 2.76 37 2.76 22 2.77 43 2.77 27 2.77 39 2.77 34 2.78 42 2.78 35 2.79 49 2.79 50 2.82 34 0.077 0.578 0.157- 28 2.75 27 2.75 20 2.75 47 2.77 36 2.77 35 2.78 33 2.78 43 2.78 40 2.78 51 2.79 55 2.80 53 2.81 35 0.077 0.328 0.157- 51 2.74 24 2.75 22 2.76 44 2.76 46 2.77 20 2.77 36 2.77 39 2.77 34 2.78 33 2.79 58 2.82 57 2.82 36 0.827 0.578 0.157- 18 2.75 41 2.76 20 2.77 55 2.77 17 2.77 44 2.77 35 2.77 38 2.77 34 2.77 40 2.79 64 2.81 58 2.81 37 0.578 0.079 0.158- 30 2.76 33 2.76 40 2.77 31 2.77 48 2.77 21 2.77 42 2.77 39 2.78 38 2.78 50 2.80 56 2.80 52 2.81 38 0.577 0.828 0.158- 19 2.76 17 2.77 21 2.77 45 2.77 36 2.77 40 2.77 39 2.77 41 2.77 37 2.78 56 2.80 61 2.80 64 2.81 39 0.327 0.078 0.158- 21 2.76 23 2.77 45 2.77 33 2.77 35 2.77 22 2.77 38 2.77 46 2.78 37 2.78 50 2.80 57 2.80 61 2.81 40 0.827 0.829 0.158- 30 2.76 28 2.76 37 2.77 48 2.77 17 2.77 38 2.77 47 2.77 55 2.78 34 2.78 36 2.79 56 2.81 54 2.81 41 0.578 0.578 0.158- 25 2.76 42 2.76 36 2.76 18 2.76 44 2.77 43 2.77 38 2.77 45 2.78 62 2.78 19 2.78 64 2.80 60 2.83 42 0.579 0.328 0.158- 44 2.75 29 2.76 41 2.76 48 2.77 37 2.77 31 2.77 25 2.77 43 2.78 33 2.78 49 2.78 52 2.82 60 2.82 43 0.328 0.578 0.158- 25 2.76 47 2.76 27 2.77 26 2.77 33 2.77 41 2.77 42 2.78 34 2.78 45 2.78 62 2.79 53 2.79 49 2.81 44 0.827 0.328 0.158- 42 2.75 35 2.76 48 2.77 29 2.77 41 2.77 36 2.77 46 2.77 24 2.78 18 2.78 58 2.79 59 2.81 60 2.82 45 0.327 0.829 0.158- 26 2.76 19 2.76 46 2.77 39 2.77 23 2.77 38 2.77 47 2.77 41 2.78 43 2.78 62 2.79 61 2.80 63 2.81 46 0.077 0.078 0.158- 32 2.75 48 2.76 35 2.77 45 2.77 23 2.77 24 2.77 44 2.77 39 2.78 47 2.78 57 2.79 59 2.81 63 2.81 47 0.078 0.826 0.159- 43 2.76 34 2.77 45 2.77 40 2.77 53 2.78 46 2.78 26 2.78 28 2.78 48 2.78 63 2.79 32 2.79 54 2.79 48 0.828 0.078 0.158- 32 2.76 46 2.76 44 2.77 40 2.77 42 2.77 30 2.77 37 2.77 29 2.77 47 2.78 59 2.80 54 2.81 52 2.81 49 0.414 0.408 0.237- 52 2.75 60 2.76 50 2.76 42 2.78 53 2.79 33 2.79 62 2.80 43 2.81 51 2.82 50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 61 2.77 52 2.77 57 2.78 37 2.80 39 2.80 33 2.82 51 0.161 0.407 0.235- 57 2.74 35 2.74 58 2.76 33 2.76 50 2.76 34 2.79 53 2.80 55 2.81 49 2.82 52 0.662 0.160 0.238- 49 2.75 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 37 2.81 48 2.81 42 2.82 53 0.162 0.659 0.237- 68 2.73 47 2.78 49 2.79 62 2.79 43 2.79 55 2.80 54 2.80 63 2.80 51 2.80 34 2.81 54 0.910 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.78 63 2.79 47 2.79 53 2.80 48 2.81 40 2.81 55 0.908 0.661 0.236- 64 2.75 56 2.76 36 2.77 58 2.77 40 2.78 54 2.78 34 2.80 53 2.80 51 2.81 56 0.660 0.911 0.237- 50 2.75 55 2.76 61 2.77 54 2.77 52 2.77 64 2.78 38 2.80 37 2.80 40 2.81 57 0.161 0.159 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.78 58 2.78 46 2.79 39 2.80 35 2.82 58 0.910 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 36 2.81 35 2.82 59 0.911 0.161 0.237- 58 2.77 52 2.77 60 2.77 57 2.77 54 2.77 63 2.77 48 2.80 44 2.81 46 2.81 60 0.662 0.410 0.238- 58 2.76 49 2.76 59 2.77 52 2.77 64 2.77 62 2.78 44 2.82 42 2.82 41 2.83 61 0.411 0.911 0.237- 62 2.76 50 2.77 63 2.77 56 2.77 64 2.77 57 2.77 45 2.80 38 2.80 39 2.81 62 0.412 0.661 0.236- 66 2.30 64 2.75 61 2.76 60 2.78 63 2.78 41 2.78 53 2.79 43 2.79 45 2.79 49 2.80 63 0.161 0.911 0.237- 57 2.75 61 2.77 59 2.77 62 2.78 54 2.79 47 2.79 53 2.80 45 2.81 46 2.81 64 0.661 0.661 0.237- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.78 41 2.80 38 2.81 36 2.81 65 0.596 0.344 0.326- 71 1.02 66 2.17 66 0.453 0.559 0.308- 69 1.05 65 2.17 62 2.30 67 0.243 0.505 0.329- 70 1.00 68 1.58 68 0.113 0.657 0.329- 70 0.99 67 1.58 53 2.73 69 0.428 0.591 0.342- 66 1.05 70 0.155 0.568 0.312- 68 0.99 67 1.00 71 0.597 0.344 0.362- 65 1.02 72 0.345 0.451 0.381- 73 0.461 0.479 0.380- 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 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 position of ions in fractional coordinates (direct lattice) 0.660230520 0.662621650 0.001073440 0.410374680 0.912753280 0.000898990 0.410441770 0.662736880 0.001246950 0.160323090 0.912651850 0.001340680 0.910225130 0.412553220 0.001135580 0.910572890 0.162459050 0.001231350 0.660398690 0.412699210 0.001165240 0.160323230 0.162593420 0.000855310 0.910434480 0.912684100 0.001486650 0.910114540 0.662795920 0.001079630 0.660185860 0.912707220 0.001130760 0.160463960 0.662648510 0.001200440 0.660384290 0.162577990 0.001166730 0.410570960 0.412579040 0.001319960 0.410435360 0.162479890 0.001148520 0.160435730 0.412508120 0.001081090 0.743704720 0.745647000 0.080025880 0.743582310 0.495477330 0.080218640 0.493628250 0.745891410 0.080105670 0.993727350 0.495637440 0.079782730 0.493842410 0.995502450 0.080162050 0.243976890 0.245391260 0.079922860 0.244100900 0.995523140 0.079987780 0.994068700 0.245085030 0.080078700 0.493746370 0.495764290 0.080310590 0.243779090 0.745399030 0.080422870 0.243947610 0.495540840 0.080071730 0.994201960 0.745366070 0.080306950 0.744199240 0.245275820 0.080149360 0.743791010 0.995553390 0.080249910 0.493982130 0.245505910 0.080212810 0.994557410 0.994393960 0.080705770 0.328237350 0.327772190 0.157586040 0.077178910 0.577746210 0.157194050 0.076593150 0.327611740 0.157248010 0.826973840 0.577756190 0.157469660 0.577720320 0.078581450 0.157917550 0.577498240 0.828141080 0.157808490 0.327327410 0.078308380 0.157757650 0.827056510 0.828976320 0.157741120 0.577650350 0.577783790 0.157990920 0.578652510 0.327995710 0.157943410 0.327722910 0.577748340 0.157874660 0.827101800 0.327907240 0.158067030 0.327336700 0.828616650 0.157783550 0.077294150 0.077773080 0.157875440 0.078426680 0.826485180 0.159008480 0.827787680 0.078087660 0.158046850 0.413804780 0.407930050 0.236630140 0.411744130 0.159662560 0.237049650 0.160534590 0.406746100 0.234841760 0.661509400 0.160443760 0.237565830 0.161920720 0.658535580 0.236849590 0.909934330 0.911510520 0.237393280 0.908215540 0.661475150 0.235594910 0.660324640 0.911328930 0.237042890 0.160979760 0.159459470 0.236944510 0.909966400 0.410500710 0.237026610 0.910816650 0.160681190 0.237251620 0.661500310 0.410203280 0.238182630 0.411218390 0.910516440 0.237008250 0.411861950 0.661171430 0.236392320 0.161355640 0.911347480 0.237316820 0.660554600 0.660689030 0.237112210 0.595866530 0.343930540 0.326436090 0.452957670 0.558927940 0.307755870 0.243125150 0.505169280 0.329185290 0.112791160 0.656702850 0.328995150 0.427728090 0.591161380 0.342112370 0.155337990 0.567859410 0.311825440 0.597272930 0.344287360 0.361552130 0.344868490 0.451074150 0.381258910 0.460664290 0.478709930 0.379868620 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 0.034420549 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716667 0.034716667 0.034420549 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 11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000 5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000 0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549 length of vectors 11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549 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) 0.66023052 0.66262165 0.00107344 0.41037468 0.91275328 0.00089899 0.41044177 0.66273688 0.00124695 0.16032309 0.91265185 0.00134068 0.91022513 0.41255322 0.00113558 0.91057289 0.16245905 0.00123135 0.66039869 0.41269921 0.00116524 0.16032323 0.16259342 0.00085531 0.91043448 0.91268410 0.00148665 0.91011454 0.66279592 0.00107963 0.66018586 0.91270722 0.00113076 0.16046396 0.66264851 0.00120044 0.66038429 0.16257799 0.00116673 0.41057096 0.41257904 0.00131996 0.41043536 0.16247989 0.00114852 0.16043573 0.41250812 0.00108109 0.74370472 0.74564700 0.08002588 0.74358231 0.49547733 0.08021864 0.49362825 0.74589141 0.08010567 0.99372735 0.49563744 0.07978273 0.49384241 0.99550245 0.08016205 0.24397689 0.24539126 0.07992286 0.24410090 0.99552314 0.07998778 0.99406870 0.24508503 0.08007870 0.49374637 0.49576429 0.08031059 0.24377909 0.74539903 0.08042287 0.24394761 0.49554084 0.08007173 0.99420196 0.74536607 0.08030695 0.74419924 0.24527582 0.08014936 0.74379101 0.99555339 0.08024991 0.49398213 0.24550591 0.08021281 0.99455741 0.99439396 0.08070577 0.32823735 0.32777219 0.15758604 0.07717891 0.57774621 0.15719405 0.07659315 0.32761174 0.15724801 0.82697384 0.57775619 0.15746966 0.57772032 0.07858145 0.15791755 0.57749824 0.82814108 0.15780849 0.32732741 0.07830838 0.15775765 0.82705651 0.82897632 0.15774112 0.57765035 0.57778379 0.15799092 0.57865251 0.32799571 0.15794341 0.32772291 0.57774834 0.15787466 0.82710180 0.32790724 0.15806703 0.32733670 0.82861665 0.15778355 0.07729415 0.07777308 0.15787544 0.07842668 0.82648518 0.15900848 0.82778768 0.07808766 0.15804685 0.41380478 0.40793005 0.23663014 0.41174413 0.15966256 0.23704965 0.16053459 0.40674610 0.23484176 0.66150940 0.16044376 0.23756583 0.16192072 0.65853558 0.23684959 0.90993433 0.91151052 0.23739328 0.90821554 0.66147515 0.23559491 0.66032464 0.91132893 0.23704289 0.16097976 0.15945947 0.23694451 0.90996640 0.41050071 0.23702661 0.91081665 0.16068119 0.23725162 0.66150031 0.41020328 0.23818263 0.41121839 0.91051644 0.23700825 0.41186195 0.66117143 0.23639232 0.16135564 0.91134748 0.23731682 0.66055460 0.66068903 0.23711221 0.59586653 0.34393054 0.32643609 0.45295767 0.55892794 0.30775587 0.24312515 0.50516928 0.32918529 0.11279116 0.65670285 0.32899515 0.42772809 0.59116138 0.34211237 0.15533799 0.56785941 0.31182544 0.59727293 0.34428736 0.36155213 0.34486849 0.45107415 0.38125891 0.46066429 0.47870993 0.37986862 position of ions in cartesian coordinates (Angst): 10.99311820 6.36218575 0.03118602 9.60958372 8.76383365 0.02611783 8.22437439 6.36329214 0.03622691 6.83672479 8.76285977 0.03894999 12.37854155 3.96114467 0.03299134 10.99601287 1.55985645 0.03577369 9.60955040 3.96254640 0.03385303 2.67881574 1.56114661 0.02484882 15.15331259 8.76316942 0.04319077 13.76452308 6.36385901 0.03136586 12.37895964 8.76339140 0.03285131 5.45240585 6.36244365 0.03487568 8.22285653 1.56099845 0.03389632 6.83906950 3.96139258 0.03834802 5.45115425 1.56005654 0.03336728 4.06545239 3.96071164 0.03140827 12.37883499 7.15935666 2.32494488 10.99067505 4.75734352 2.33054502 9.60761736 7.16170337 2.32726297 13.76489534 4.75888082 2.31788079 10.99369779 9.55835280 2.32890095 4.06526099 2.35613306 2.32195190 8.22495365 9.55855146 2.32383798 12.37975536 2.35319279 2.32647943 8.22236003 4.76009877 2.33321639 6.83483555 7.15697576 2.33647840 5.45162779 4.75795331 2.32627693 15.15451520 7.15665930 2.33311064 9.61053559 2.35502466 2.32853227 13.76513499 9.55884190 2.33145349 6.83767933 2.35723388 2.33037565 16.53892943 9.54770959 2.34469733 5.45612266 3.14711654 4.57825465 4.05838137 5.54725114 4.56686639 2.66527945 3.14557598 4.56843406 12.37133716 5.54734697 4.57487353 6.84073894 0.75450264 4.58788581 10.99342230 7.95142655 4.58471736 4.06314435 0.75188074 4.58324033 13.76487967 7.95944614 4.58276009 9.60726587 5.54761197 4.59001739 8.23368925 3.14926268 4.58863711 6.83614914 5.54727160 4.58663975 10.98773094 3.14841323 4.59222857 8.22254293 7.95599275 4.58399279 1.28808351 0.74674104 4.58666241 5.45108705 7.93552737 4.61957996 9.61047313 0.74976149 4.59164229 6.84915109 3.91675514 6.87467645 5.45004672 1.53300585 6.88686423 4.03460698 3.90538740 6.82271970 8.22349952 1.54050657 6.90186050 5.44575699 6.32295320 6.88105200 15.14126179 8.75190125 6.89684751 13.73614744 6.35117759 6.84460052 12.37285780 8.75015770 6.88666783 2.66872173 1.53105587 6.88380966 12.36429505 3.94143742 6.88619486 10.98885993 1.54278626 6.89273194 9.60792788 3.93858164 6.91978003 9.60653804 8.74235655 6.88566146 8.23144179 6.34826141 6.86776720 6.84094186 8.75033581 6.89462616 10.98599786 6.34362963 6.88868175 8.51287326 3.30226153 9.48375596 8.12028431 5.36656684 8.94105050 5.49588403 4.85040112 9.56362685 4.89090289 6.30535618 9.55810282 8.01925094 5.67605738 9.93918971 4.87011621 5.45232268 9.05928133 8.53044389 3.30568755 10.50396164 6.32402854 4.33100478 11.07649114 7.76104239 4.59635072 11.03609986 -------------------------------------------------------------------------------------------------------- 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 4598 (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 : 9008 total energy-change (2. order) : 0.4229881E+04 (-0.2539419E+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 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14317.053310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010789 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66312689 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405403.32303701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41402593 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00436725 eigenvalues EBANDS = 2472.00425501 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.88070011 eV energy without entropy = 4229.87633286 energy(sigma->0) = 4229.87924436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4335013E+04 (-0.3931907E+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 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14317.053310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010789 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66312689 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405403.32303701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41402593 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00128152 eigenvalues EBANDS = -1863.00344257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.13264623 eV energy without entropy = -105.13136471 energy(sigma->0) = -105.13221906 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3213141E+03 (-0.3008635E+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 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14317.053310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010789 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66312689 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405403.32303701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41402593 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00526805 eigenvalues EBANDS = -2184.32411462 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.44676872 eV energy without entropy = -426.45203676 energy(sigma->0) = -426.44852473 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10992 total energy-change (2. order) :-0.8473027E+01 (-0.8373093E+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 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14317.053310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010789 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66312689 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405403.32303701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41402593 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00985169 eigenvalues EBANDS = -2192.80172539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.91979585 eV energy without entropy = -434.92964754 energy(sigma->0) = -434.92307975 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11304 total energy-change (2. order) :-0.2926027E+00 (-0.2914009E+00) number of electron 674.0000010 magnetization 69.7857041 augmentation part 188.6913293 magnetization 54.6278597 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14317.053310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010789 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10074E+02 rms(broyden)= 0.10074E+02 rms(prec ) = 0.10140E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66312689 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405403.32303701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.41402593 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01010669 eigenvalues EBANDS = -2193.09458308 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.21239853 eV energy without entropy = -435.22250523 energy(sigma->0) = -435.21576743 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9715 total energy-change (2. order) : 0.5697776E+02 (-0.1134870E+02) number of electron 674.0000011 magnetization 66.4459888 augmentation part 198.5561273 magnetization 48.0589611 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.174900 electrons x Angstroem Tr[quadrupol] -14307.297839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000895 eV added-field ion interaction 0.414934 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68464E+01 rms(broyden)= 0.68463E+01 rms(prec ) = 0.70513E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0681 1.0681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.06637636 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404660.23522813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.64228206 PAW double counting = 52191.68280221 -50482.88008276 entropy T*S EENTRO = 0.00059529 eigenvalues EBANDS = -2797.77742487 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.23464149 eV energy without entropy = -378.23523678 energy(sigma->0) = -378.23483992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10084 total energy-change (2. order) :-0.1426699E+03 (-0.1816756E+02) number of electron 674.0000010 magnetization 63.5359281 augmentation part 194.1073981 magnetization 52.5174037 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -1.964764 electrons x Angstroem Tr[quadrupol] -14329.038734 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.112935 eV added-field ion interaction -33.971911 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94300E+01 rms(broyden)= 0.94298E+01 rms(prec ) = 0.10789E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8681 1.3971 0.3390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1319.56749171 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405460.56009386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.59297651 PAW double counting = 57500.76883364 -55838.11182492 entropy T*S EENTRO = 0.00679948 eigenvalues EBANDS = -2045.43479957 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -520.90457865 eV energy without entropy = -520.91137813 energy(sigma->0) = -520.90684515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10089 total energy-change (2. order) : 0.8804100E+02 (-0.7481189E+01) number of electron 674.0000011 magnetization 62.0718741 augmentation part 199.7430624 magnetization 49.1169390 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 1.618399 electrons x Angstroem Tr[quadrupol] -14320.567473 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.076627 eV added-field ion interaction -0.989221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60157E+01 rms(broyden)= 0.60155E+01 rms(prec ) = 0.75357E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8259 1.6973 0.5107 0.2698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.58648962 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404966.37318303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.80450083 PAW double counting = 60650.27977915 -59021.00283213 entropy T*S EENTRO = 0.00750115 eigenvalues EBANDS = -2455.43187361 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.86357966 eV energy without entropy = -432.87108082 energy(sigma->0) = -432.86608005 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) :-0.3265752E+02 (-0.4635952E+01) number of electron 674.0000010 magnetization 59.8421006 augmentation part 199.4189174 magnetization 47.2887881 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 -2.381521 electrons x Angstroem Tr[quadrupol] -14312.762839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.165927 eV added-field ion interaction -12.755520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74008E+01 rms(broyden)= 0.74005E+01 rms(prec ) = 0.10335E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8234 2.1344 0.7246 0.3072 0.1272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.73089099 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404743.24427113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.63564265 PAW double counting = 61544.91557248 -59923.71145033 entropy T*S EENTRO = 0.00809527 eigenvalues EBANDS = -2691.12161551 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.52109723 eV energy without entropy = -465.52919250 energy(sigma->0) = -465.52379565 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10538 total energy-change (2. order) : 0.6451408E+02 (-0.4828082E+01) number of electron 674.0000011 magnetization 57.9103517 augmentation part 201.4518016 magnetization 39.3218248 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 1.331661 electrons x Angstroem Tr[quadrupol] -14320.134138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.051880 eV added-field ion interaction 11.105619 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47710E+01 rms(broyden)= 0.47707E+01 rms(prec ) = 0.56439E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7506 2.3096 0.7559 0.2910 0.2910 0.1056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.70607696 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404906.30122474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.04503214 PAW double counting = 62578.61517849 -60966.38825314 entropy T*S EENTRO = 0.00794112 eigenvalues EBANDS = -2480.95780221 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.00701302 eV energy without entropy = -401.01495414 energy(sigma->0) = -401.00966006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9606 total energy-change (2. order) : 0.2460694E+02 (-0.8335706E+00) number of electron 674.0000011 magnetization 57.0557075 augmentation part 201.4571671 magnetization 41.3138098 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.302631 electrons x Angstroem Tr[quadrupol] -14320.491670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002679 eV added-field ion interaction 2.523841 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25226E+01 rms(broyden)= 0.25225E+01 rms(prec ) = 0.27500E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7059 2.0213 0.7608 0.7608 0.2924 0.2924 0.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.17349916 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404955.42934451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.09490831 PAW double counting = 63193.79852217 -61585.73673487 entropy T*S EENTRO = 0.01633008 eigenvalues EBANDS = -2394.58329296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.40007428 eV energy without entropy = -376.41640436 energy(sigma->0) = -376.40551764 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) : 0.3014180E+00 (-0.7147425E+00) number of electron 674.0000011 magnetization 55.9770710 augmentation part 201.2381559 magnetization 39.9008021 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.278365 electrons x Angstroem Tr[quadrupol] -14318.308200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002267 eV added-field ion interaction -1.000685 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20082E+01 rms(broyden)= 0.20081E+01 rms(prec ) = 0.23818E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6774 1.9797 0.7860 0.7860 0.5357 0.2735 0.2735 0.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.64938545 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404913.11606673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.19310783 PAW double counting = 62398.46355512 -60779.94450545 entropy T*S EENTRO = -0.00720996 eigenvalues EBANDS = -2443.60296084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.09865623 eV energy without entropy = -376.09144627 energy(sigma->0) = -376.09625291 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10050 total energy-change (2. order) :-0.8498610E+00 (-0.2454262E+00) number of electron 674.0000011 magnetization 54.4689503 augmentation part 200.9828604 magnetization 38.6371758 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.110669 electrons x Angstroem Tr[quadrupol] -14318.512477 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000358 eV added-field ion interaction 0.592750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13599E+01 rms(broyden)= 0.13598E+01 rms(prec ) = 0.14592E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6702 2.0270 0.8590 0.8590 0.7184 0.2862 0.2862 0.1073 0.2188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.24472938 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404933.57249295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.81574981 PAW double counting = 62401.30791605 -60781.86656117 entropy T*S EENTRO = -0.00709358 eigenvalues EBANDS = -2424.13680315 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.94851727 eV energy without entropy = -376.94142368 energy(sigma->0) = -376.94615274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10218 total energy-change (2. order) :-0.3020231E+01 (-0.1213550E+00) number of electron 674.0000011 magnetization 52.3026691 augmentation part 200.7932886 magnetization 35.7318340 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.103252 electrons x Angstroem Tr[quadrupol] -14319.387175 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000312 eV added-field ion interaction -1.169153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12074E+01 rms(broyden)= 0.12073E+01 rms(prec ) = 0.13635E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6528 2.0290 0.9789 0.9789 0.6640 0.3289 0.2814 0.2814 0.1073 0.2251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.48287308 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404973.47478105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.24019195 PAW double counting = 62551.51482474 -60932.85850852 entropy T*S EENTRO = -0.00398095 eigenvalues EBANDS = -2382.13540614 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.96874854 eV energy without entropy = -379.96476759 energy(sigma->0) = -379.96742155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10765 total energy-change (2. order) :-0.5743084E+01 (-0.1568824E+00) number of electron 674.0000011 magnetization 49.8758078 augmentation part 200.5627559 magnetization 33.6772232 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.187742 electrons x Angstroem Tr[quadrupol] -14320.132221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001031 eV added-field ion interaction -3.246164 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12943E+01 rms(broyden)= 0.12943E+01 rms(prec ) = 0.16118E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6996 1.9789 1.1956 1.1956 0.6905 0.5300 0.5300 0.2802 0.2802 0.1073 0.2080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.40514221 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405014.15268656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.66960643 PAW double counting = 62503.72642124 -60883.34375839 entropy T*S EENTRO = -0.00198299 eigenvalues EBANDS = -2344.28061301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.71183272 eV energy without entropy = -385.70984973 energy(sigma->0) = -385.71117172 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11268 total energy-change (2. order) :-0.4370089E+01 (-0.2125316E+00) number of electron 674.0000011 magnetization 46.9141622 augmentation part 200.2220313 magnetization 31.5670368 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.096672 electrons x Angstroem Tr[quadrupol] -14320.827837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000273 eV added-field ion interaction -1.959955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94987E+00 rms(broyden)= 0.94984E+00 rms(prec ) = 0.11092E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7271 1.7467 1.5161 1.5161 0.9500 0.5702 0.5702 0.2814 0.2814 0.1073 0.2557 0.2034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.69210952 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405043.00177986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.01913132 PAW double counting = 62360.12175164 -60737.17349798 entropy T*S EENTRO = 0.00437600 eigenvalues EBANDS = -2321.01005074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.08192176 eV energy without entropy = -390.08629776 energy(sigma->0) = -390.08338042 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10888 total energy-change (2. order) :-0.4597950E+01 (-0.1226305E+00) number of electron 674.0000011 magnetization 45.5409122 augmentation part 200.0736489 magnetization 30.8793905 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.023847 electrons x Angstroem Tr[quadrupol] -14321.460670 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000017 eV added-field ion interaction 0.270023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67535E+00 rms(broyden)= 0.67532E+00 rms(prec ) = 0.68891E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7089 1.7368 1.7368 1.4515 0.9195 0.5369 0.5369 0.4679 0.1073 0.2801 0.2801 0.2508 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.92234455 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405064.25876683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.65364515 PAW double counting = 62278.61769716 -60654.24296828 entropy T*S EENTRO = 0.00216460 eigenvalues EBANDS = -2304.64002673 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.67987203 eV energy without entropy = -394.68203663 energy(sigma->0) = -394.68059356 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10178 total energy-change (2. order) :-0.1796577E+01 (-0.2857052E-01) number of electron 674.0000011 magnetization 42.2863908 augmentation part 200.0609394 magnetization 27.9636806 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.044940 electrons x Angstroem Tr[quadrupol] -14321.606712 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000059 eV added-field ion interaction 0.240701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62861E+00 rms(broyden)= 0.62861E+00 rms(prec ) = 0.64098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7392 2.0557 2.0557 1.1452 0.7160 0.7160 0.7445 0.7445 0.1073 0.2804 0.2804 0.3190 0.2427 0.2022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.89297966 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405066.92519496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.32070954 PAW double counting = 62277.58677458 -60653.27475892 entropy T*S EENTRO = -0.00213824 eigenvalues EBANDS = -2302.34085914 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.47644914 eV energy without entropy = -396.47431090 energy(sigma->0) = -396.47573639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11494 total energy-change (2. order) :-0.2908677E+01 (-0.7942090E-01) number of electron 674.0000011 magnetization 39.2742523 augmentation part 200.1296007 magnetization 26.1293643 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.056926 electrons x Angstroem Tr[quadrupol] -14321.669863 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000095 eV added-field ion interaction 0.135052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62886E+00 rms(broyden)= 0.62886E+00 rms(prec ) = 0.64707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7596 2.5051 2.1233 0.9516 0.9516 0.8426 0.7450 0.7450 0.1073 0.3900 0.2807 0.2807 0.2780 0.2018 0.2321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78729520 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405062.97079558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.44669624 PAW double counting = 62264.54029413 -60640.45911489 entropy T*S EENTRO = -0.01129636 eigenvalues EBANDS = -2306.98424309 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.38512600 eV energy without entropy = -399.37382964 energy(sigma->0) = -399.38136054 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11643 total energy-change (2. order) :-0.2001601E+01 (-0.7245405E-01) number of electron 674.0000011 magnetization 36.9959061 augmentation part 200.1791399 magnetization 25.0145409 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.029381 electrons x Angstroem Tr[quadrupol] -14321.699836 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction 0.946311 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56440E+00 rms(broyden)= 0.56439E+00 rms(prec ) = 0.57741E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7479 2.6663 2.1502 1.0622 1.0622 0.7787 0.7787 0.6403 0.1073 0.4064 0.2806 0.2806 0.3421 0.2488 0.2016 0.2129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.59862360 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405056.80836133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.22172631 PAW double counting = 62237.57734122 -60613.48087044 entropy T*S EENTRO = -0.01836170 eigenvalues EBANDS = -2314.74286251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.38672650 eV energy without entropy = -401.36836480 energy(sigma->0) = -401.38060593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11228 total energy-change (2. order) :-0.1869742E+01 (-0.3908949E-01) number of electron 674.0000011 magnetization 34.0284935 augmentation part 200.1772122 magnetization 23.0334714 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.017262 electrons x Angstroem Tr[quadrupol] -14321.675822 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.659006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52802E+00 rms(broyden)= 0.52802E+00 rms(prec ) = 0.54334E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7661 2.8427 2.0887 1.1368 1.1368 0.8393 0.8393 0.6401 0.5446 0.5446 0.1073 0.2805 0.2805 0.3221 0.2472 0.2011 0.2066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.31133527 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405050.63964382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.82110292 PAW double counting = 62213.06652699 -60588.85439901 entropy T*S EENTRO = -0.02018525 eigenvalues EBANDS = -2321.20724364 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.25646819 eV energy without entropy = -403.23628294 energy(sigma->0) = -403.24973977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11975 total energy-change (2. order) :-0.2460857E+01 (-0.5851184E-01) number of electron 674.0000011 magnetization 25.7088074 augmentation part 200.1370425 magnetization 15.7865359 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.025649 electrons x Angstroem Tr[quadrupol] -14321.712979 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 1.132248 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47756E+00 rms(broyden)= 0.47755E+00 rms(prec ) = 0.48908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9034 4.4259 1.9973 1.5468 1.5468 0.9308 0.9308 0.7061 0.6235 0.6235 0.1073 0.3966 0.2806 0.2806 0.3090 0.2462 0.2014 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.78456669 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405044.51720954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.83273888 PAW double counting = 62205.70578606 -60581.67853461 entropy T*S EENTRO = -0.00886479 eigenvalues EBANDS = -2328.10184626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.71732522 eV energy without entropy = -405.70846043 energy(sigma->0) = -405.71437029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14387 total energy-change (2. order) :-0.4465059E+01 (-0.2780824E+00) number of electron 674.0000011 magnetization 22.7362168 augmentation part 200.0601632 magnetization 16.4162306 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.089392 electrons x Angstroem Tr[quadrupol] -14321.818928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000234 eV added-field ion interaction 3.412651 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55506E+00 rms(broyden)= 0.55503E+00 rms(prec ) = 0.58392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9461 5.5038 2.0862 1.6411 1.6411 0.9516 0.9516 0.7146 0.6259 0.6259 0.4484 0.1073 0.2805 0.2805 0.3191 0.2463 0.2105 0.2015 0.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.06475498 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405021.91255013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.11198634 PAW double counting = 62166.61348939 -60543.22951797 entropy T*S EENTRO = -0.02888065 eigenvalues EBANDS = -2353.06770424 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.18238393 eV energy without entropy = -410.15350328 energy(sigma->0) = -410.17275705 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11761 total energy-change (2. order) :-0.1977061E+01 (-0.3619879E-01) number of electron 674.0000011 magnetization 22.5977749 augmentation part 200.0266991 magnetization 17.7859603 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.093078 electrons x Angstroem Tr[quadrupol] -14321.649578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000253 eV added-field ion interaction 3.553348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54765E+00 rms(broyden)= 0.54764E+00 rms(prec ) = 0.56362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8977 5.4691 2.0672 1.6271 1.6271 0.9490 0.9490 0.7208 0.6237 0.6237 0.4527 0.1073 0.2805 0.2805 0.3196 0.2465 0.2177 0.2018 0.1997 0.0932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.20543260 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405008.96762671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.23481859 PAW double counting = 62121.26172215 -60497.98109869 entropy T*S EENTRO = -0.02537830 eigenvalues EBANDS = -2366.15335306 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.15944506 eV energy without entropy = -412.13406677 energy(sigma->0) = -412.15098563 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10552 total energy-change (2. order) :-0.5316201E+00 (-0.1849003E-02) number of electron 674.0000011 magnetization 23.1599352 augmentation part 200.0289300 magnetization 18.4228095 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.093671 electrons x Angstroem Tr[quadrupol] -14321.588124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000257 eV added-field ion interaction 3.296505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54267E+00 rms(broyden)= 0.54267E+00 rms(prec ) = 0.55717E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8788 5.4229 1.9939 1.6160 1.6160 0.9499 0.9499 0.5750 0.7147 0.6238 0.6238 0.4713 0.1073 0.2805 0.2805 0.3221 0.2468 0.2345 0.2028 0.2013 0.1438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.94858593 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405008.00811177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.69730853 PAW double counting = 62118.15068202 -60494.87935880 entropy T*S EENTRO = -0.02502766 eigenvalues EBANDS = -2366.84118176 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.69106516 eV energy without entropy = -412.66603750 energy(sigma->0) = -412.68272261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10185 total energy-change (2. order) : 0.1453738E+00 (-0.8980842E-03) number of electron 674.0000011 magnetization 24.6860565 augmentation part 200.0316034 magnetization 19.6142340 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.093420 electrons x Angstroem Tr[quadrupol] -14321.667218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000255 eV added-field ion interaction 3.287667 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53454E+00 rms(broyden)= 0.53454E+00 rms(prec ) = 0.54993E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9030 5.3699 1.7545 1.9629 1.5951 1.5951 0.9431 0.9431 0.7249 0.6177 0.6177 0.4605 0.1073 0.3234 0.2806 0.2806 0.2828 0.2828 0.2463 0.2012 0.2048 0.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.93974956 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405011.88252204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.83894123 PAW double counting = 62135.61190818 -60512.38287272 entropy T*S EENTRO = -0.02737577 eigenvalues EBANDS = -2362.90955812 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.54569133 eV energy without entropy = -412.51831556 energy(sigma->0) = -412.53656607 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11485 total energy-change (2. order) : 0.4000441E+00 (-0.3914701E-02) number of electron 674.0000011 magnetization 28.4207874 augmentation part 200.0394832 magnetization 22.4109802 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.087708 electrons x Angstroem Tr[quadrupol] -14321.814317 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000225 eV added-field ion interaction 3.086645 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50573E+00 rms(broyden)= 0.50573E+00 rms(prec ) = 0.52146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9762 5.6608 3.4372 2.0591 1.5463 1.5463 0.9310 0.9310 0.7954 0.5805 0.5805 0.4813 0.4813 0.3996 0.1073 0.2805 0.2805 0.3175 0.2491 0.2437 0.2035 0.2012 0.1619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.73875804 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405019.81591251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.25725084 PAW double counting = 62164.81292036 -60541.59463700 entropy T*S EENTRO = -0.02951060 eigenvalues EBANDS = -2354.78055472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.14564724 eV energy without entropy = -412.11613664 energy(sigma->0) = -412.13581037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14263 total energy-change (2. order) : 0.5630031E+00 (-0.1390039E-01) number of electron 674.0000011 magnetization 32.0185258 augmentation part 200.0762200 magnetization 23.8054356 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.071951 electrons x Angstroem Tr[quadrupol] -14322.050811 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000151 eV added-field ion interaction 2.746793 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47454E+00 rms(broyden)= 0.47452E+00 rms(prec ) = 0.49962E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0599 5.8281 5.3647 2.1553 1.5605 1.5605 0.9505 0.9505 0.7745 0.6179 0.6179 0.5980 0.5980 0.4638 0.1073 0.2805 0.2805 0.3249 0.2838 0.2518 0.2426 0.2036 0.2012 0.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.39897899 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405032.27610938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.12338935 PAW double counting = 62174.23101309 -60550.73337317 entropy T*S EENTRO = -0.01204443 eigenvalues EBANDS = -2342.58053697 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.58264417 eV energy without entropy = -411.57059974 energy(sigma->0) = -411.57862936 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14466 total energy-change (2. order) :-0.1828598E+00 (-0.1315513E-01) number of electron 674.0000011 magnetization 36.7562798 augmentation part 200.0745156 magnetization 27.3448222 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.051038 electrons x Angstroem Tr[quadrupol] -14322.074487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction 1.948427 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59251E+00 rms(broyden)= 0.59250E+00 rms(prec ) = 0.61895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0966 7.1529 5.6624 2.1771 1.5753 1.5753 0.9651 0.9651 0.7244 0.6510 0.6510 0.6194 0.6194 0.4850 0.1073 0.2805 0.2805 0.3252 0.2850 0.2543 0.2438 0.2036 0.2012 0.1579 0.1554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.60068864 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405035.26782779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.39200362 PAW double counting = 62167.13131601 -60543.58146851 entropy T*S EENTRO = -0.01000269 eigenvalues EBANDS = -2339.29625162 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.76550400 eV energy without entropy = -411.75550131 energy(sigma->0) = -411.76216977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13622 total energy-change (2. order) : 0.5485377E+00 (-0.9110960E-02) number of electron 674.0000011 magnetization 23.9382460 augmentation part 200.0572197 magnetization 13.5675948 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.023487 electrons x Angstroem Tr[quadrupol] -14322.259772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000016 eV added-field ion interaction 0.896656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76809E+00 rms(broyden)= 0.76809E+00 rms(prec ) = 0.78008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0024 7.8073 2.2479 1.7281 1.7281 1.5840 1.5840 0.9685 0.9685 0.7781 0.6509 0.6509 0.6250 0.6250 0.5323 0.1073 0.2805 0.2805 0.3418 0.3071 0.2524 0.2433 0.2035 0.2009 0.2022 0.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.54897776 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -405045.60518271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.29618024 PAW double counting = 62219.72498598 -60596.49691336 entropy T*S EENTRO = -0.00086886 eigenvalues EBANDS = -2327.95018369 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.21696629 eV energy without entropy = -411.21609743 energy(sigma->0) = -411.21667667 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16526 total energy-change (2. order) :-0.1291519E+01 (-0.9123752E-01) number of electron 674.0000011 magnetization 17.8607597 augmentation part 200.0762399 magnetization 11.2192456 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.085143 electrons x Angstroem Tr[quadrupol] -14321.350940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000212 eV added-field ion interaction 3.250414 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55435E+00 rms(broyden)= 0.55432E+00 rms(prec ) = 0.59270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1195 10.4660 2.0824 2.0824 2.2960 1.6600 1.6600 1.0117 1.0117 0.7803 0.7803 0.6262 0.6262 0.5252 0.5252 0.4270 0.1073 0.2805 0.2805 0.3201 0.3044 0.2495 0.2439 0.2037 0.2012 0.1957 0.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.90253943 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404998.21104175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.45721682 PAW double counting = 62026.13612013 -60402.20302046 entropy T*S EENTRO = -0.02429106 eigenvalues EBANDS = -2377.83204687 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.50848541 eV energy without entropy = -412.48419435 energy(sigma->0) = -412.50038839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15612 total energy-change (2. order) :-0.5428350E+00 (-0.3304539E-01) number of electron 674.0000011 magnetization 10.9992496 augmentation part 200.0548159 magnetization 7.1599132 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.109564 electrons x Angstroem Tr[quadrupol] -14320.390025 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000351 eV added-field ion interaction 3.202035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57262E+00 rms(broyden)= 0.57260E+00 rms(prec ) = 0.59534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2419 14.0149 2.2096 2.2096 2.2374 1.6945 1.6945 1.0850 1.0850 0.8000 0.8000 0.6045 0.6045 0.5884 0.5229 0.5229 0.1073 0.2805 0.2805 0.3522 0.3128 0.2738 0.2514 0.2428 0.2037 0.2011 0.1912 0.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.85402126 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404959.67137072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.59415022 PAW double counting = 61962.62861445 -60339.00496768 entropy T*S EENTRO = -0.02269953 eigenvalues EBANDS = -2415.69510677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.05132042 eV energy without entropy = -413.02862090 energy(sigma->0) = -413.04375391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15086 total energy-change (2. order) :-0.1146897E+01 (-0.2112999E-01) number of electron 674.0000011 magnetization 6.4821671 augmentation part 200.0747569 magnetization 4.7874174 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.143894 electrons x Angstroem Tr[quadrupol] -14319.465643 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000606 eV added-field ion interaction 3.775992 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45423E+00 rms(broyden)= 0.45421E+00 rms(prec ) = 0.47461E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 16.0005 2.1977 2.1977 2.1861 1.6799 1.6799 1.1368 1.1368 0.7835 0.7835 0.6006 0.5962 0.5962 0.5488 0.5488 0.1073 0.3616 0.2805 0.2805 0.3153 0.2650 0.2650 0.2432 0.2189 0.2034 0.2012 0.1609 0.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.42772425 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404920.79481851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10619814 PAW double counting = 61962.72734824 -60339.79262484 entropy T*S EENTRO = 0.01163335 eigenvalues EBANDS = -2454.14971677 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.19821779 eV energy without entropy = -414.20985114 energy(sigma->0) = -414.20209557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13418 total energy-change (2. order) :-0.1003670E+01 (-0.8193698E-02) number of electron 674.0000011 magnetization 5.5526610 augmentation part 200.1197042 magnetization 4.4710321 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.167953 electrons x Angstroem Tr[quadrupol] -14318.839406 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000825 eV added-field ion interaction 2.904010 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26719E+00 rms(broyden)= 0.26718E+00 rms(prec ) = 0.28880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2471 16.2894 2.2072 2.2072 2.1699 1.6667 1.6667 1.1507 1.1507 0.7717 0.7717 0.5995 0.5995 0.6004 0.5445 0.5445 0.1073 0.3573 0.2805 0.2805 0.3138 0.2586 0.2586 0.2428 0.2232 0.2029 0.2014 0.1838 0.1611 0.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.55552264 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404895.11178259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.88100503 PAW double counting = 61969.40111822 -60346.94731389 entropy T*S EENTRO = 0.01222331 eigenvalues EBANDS = -2478.25869898 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.20188792 eV energy without entropy = -415.21411123 energy(sigma->0) = -415.20596236 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10435 total energy-change (2. order) :-0.2522090E+00 (-0.7200870E-03) number of electron 674.0000011 magnetization 5.5075639 augmentation part 200.1374730 magnetization 4.5703839 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.170873 electrons x Angstroem Tr[quadrupol] -14318.642008 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000854 eV added-field ion interaction 2.444669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22609E+00 rms(broyden)= 0.22609E+00 rms(prec ) = 0.24784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2578 16.6167 2.3283 2.3283 2.1146 1.6611 1.6611 1.1623 1.1623 0.6529 0.6529 0.7145 0.7145 0.6274 0.6274 0.5940 0.5405 0.5405 0.1073 0.3515 0.2805 0.2805 0.3123 0.2796 0.2505 0.2430 0.2037 0.2011 0.1919 0.1609 0.1709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.09615301 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404887.50475580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56608023 PAW double counting = 61981.37183298 -60359.11330649 entropy T*S EENTRO = 0.00896551 eigenvalues EBANDS = -2485.14510472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.45409693 eV energy without entropy = -415.46306244 energy(sigma->0) = -415.45708543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10424 total energy-change (2. order) :-0.2112313E+00 (-0.5961148E-03) number of electron 674.0000011 magnetization 4.5849464 augmentation part 200.1571248 magnetization 3.6988368 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.167599 electrons x Angstroem Tr[quadrupol] -14318.415531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000822 eV added-field ion interaction 1.897780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20961E+00 rms(broyden)= 0.20961E+00 rms(prec ) = 0.22846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3273 18.7298 2.3114 2.3114 1.9048 1.9048 1.7129 1.2358 1.2358 1.0075 1.0075 0.7287 0.7287 0.5952 0.5952 0.6022 0.5861 0.5861 0.1073 0.3675 0.2805 0.2805 0.3283 0.3074 0.2741 0.2489 0.2431 0.2036 0.2011 0.1913 0.1609 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.54929606 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404880.11281133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.30398972 PAW double counting = 62008.91766356 -60386.93967980 entropy T*S EENTRO = 0.00865092 eigenvalues EBANDS = -2491.65847576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.66532828 eV energy without entropy = -415.67397920 energy(sigma->0) = -415.66821192 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13077 total energy-change (2. order) :-0.5128022E+00 (-0.3122089E-02) number of electron 674.0000011 magnetization 3.2938901 augmentation part 200.2082850 magnetization 2.6082873 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.165334 electrons x Angstroem Tr[quadrupol] -14317.588180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000800 eV added-field ion interaction 0.885536 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14334E+00 rms(broyden)= 0.14333E+00 rms(prec ) = 0.14990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 20.5502 2.1441 2.1441 2.2319 2.2319 1.3797 1.3797 1.4439 1.0520 1.0520 0.7704 0.7704 0.6052 0.6052 0.6227 0.5500 0.5500 0.5202 0.1073 0.2805 0.2805 0.3530 0.3115 0.2998 0.2631 0.2490 0.2432 0.2036 0.2012 0.1914 0.1609 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.53707356 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404852.54862605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.56840018 PAW double counting = 62076.60885782 -60455.43723196 entropy T*S EENTRO = 0.00517408 eigenvalues EBANDS = -2517.17781644 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.17813047 eV energy without entropy = -416.18330455 energy(sigma->0) = -416.17985516 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11910 total energy-change (2. order) :-0.2419492E+00 (-0.1454885E-02) number of electron 674.0000011 magnetization 2.5530863 augmentation part 200.2296971 magnetization 2.1159040 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.172456 electrons x Angstroem Tr[quadrupol] -14317.058592 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000870 eV added-field ion interaction -0.619958 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99022E-01 rms(broyden)= 0.99019E-01 rms(prec ) = 0.10259E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 21.3242 2.3194 2.3194 2.0732 2.0732 1.4646 1.4646 1.4345 1.0864 1.0864 0.8198 0.8198 0.6126 0.6126 0.6434 0.5446 0.5446 0.5263 0.1073 0.3917 0.2805 0.2805 0.3466 0.3126 0.2842 0.2586 0.2492 0.2435 0.2036 0.2012 0.1914 0.1609 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.03151004 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404835.88656286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19544525 PAW double counting = 62081.14291452 -60460.14735072 entropy T*S EENTRO = 0.00207741 eigenvalues EBANDS = -2532.02415161 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.42007962 eV energy without entropy = -416.42215703 energy(sigma->0) = -416.42077209 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10858 total energy-change (2. order) :-0.1220562E+00 (-0.6634615E-03) number of electron 674.0000011 magnetization 2.0224493 augmentation part 200.2375624 magnetization 1.7322076 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.196825 electrons x Angstroem Tr[quadrupol] -14317.144024 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001133 eV added-field ion interaction 6.926747 eV (added to PSCEN) Broyden mixing: rms(total) = 0.81390E-01 rms(broyden)= 0.81389E-01 rms(prec ) = 0.88394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3721 21.7970 2.2854 2.2854 1.9781 1.9781 1.5386 1.5386 1.6068 1.0809 1.0809 0.8823 0.8823 0.6201 0.6201 0.6673 0.5625 0.5625 0.5426 0.5426 0.1073 0.2805 0.2805 0.3562 0.3234 0.3083 0.2789 0.2434 0.2503 0.2481 0.2036 0.2012 0.1914 0.1609 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.57795129 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404825.06257310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.01841205 PAW double counting = 62076.82572230 -60455.79030279 entropy T*S EENTRO = 0.00011960 eigenvalues EBANDS = -2550.37750351 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54213581 eV energy without entropy = -416.54225541 energy(sigma->0) = -416.54217568 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11078 total energy-change (2. order) :-0.8968650E-01 (-0.6586005E-03) number of electron 674.0000011 magnetization 1.2698042 augmentation part 200.2344503 magnetization 1.0883242 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.208264 electrons x Angstroem Tr[quadrupol] -14316.969291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001269 eV added-field ion interaction 11.057608 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70488E-01 rms(broyden)= 0.70487E-01 rms(prec ) = 0.73861E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3868 22.5692 2.3880 2.3880 2.1515 1.9497 1.9497 1.4382 1.4382 0.9695 0.9695 0.9335 0.9335 0.7027 0.6820 0.6820 0.6198 0.6198 0.5787 0.5787 0.4333 0.1073 0.2805 0.2805 0.3546 0.3097 0.3021 0.2683 0.2491 0.2428 0.2428 0.2036 0.2012 0.1914 0.1609 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.70867652 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404814.30477449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.90529147 PAW double counting = 62071.68264425 -60450.49496761 entropy T*S EENTRO = -0.00058799 eigenvalues EBANDS = -2565.39414281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.63182231 eV energy without entropy = -416.63123432 energy(sigma->0) = -416.63162632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11706 total energy-change (2. order) :-0.1038389E+00 (-0.1010875E-02) number of electron 674.0000011 magnetization 0.9133610 augmentation part 200.2297156 magnetization 0.8760881 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.204987 electrons x Angstroem Tr[quadrupol] -14316.525896 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001229 eV added-field ion interaction 12.106819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71516E-01 rms(broyden)= 0.71514E-01 rms(prec ) = 0.80074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3937 23.0870 2.5406 2.4894 2.4894 1.9648 1.9648 1.3905 1.3905 1.1336 1.0327 1.0327 0.7693 0.7693 0.7603 0.6911 0.6159 0.6159 0.5593 0.5593 0.4922 0.1073 0.3557 0.2805 0.2805 0.3131 0.3054 0.2819 0.2558 0.2495 0.2434 0.2012 0.2036 0.2270 0.1914 0.1609 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.75792720 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404800.17532922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78766270 PAW double counting = 62062.15350999 -60440.74466484 entropy T*S EENTRO = -0.00169505 eigenvalues EBANDS = -2580.77911035 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.73566122 eV energy without entropy = -416.73396616 energy(sigma->0) = -416.73509620 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11095 total energy-change (2. order) :-0.6177272E-01 (-0.4914996E-03) number of electron 674.0000011 magnetization 0.6136840 augmentation part 200.2260419 magnetization 0.6359182 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.202492 electrons x Angstroem Tr[quadrupol] -14316.265820 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001200 eV added-field ion interaction 11.959497 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63375E-01 rms(broyden)= 0.63374E-01 rms(prec ) = 0.72188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3968 23.4887 3.1095 2.4689 2.4689 1.9779 1.9779 1.3573 1.3573 1.2479 1.0854 1.0854 0.7999 0.7999 0.7511 0.6966 0.6164 0.6164 0.5616 0.5616 0.5386 0.1073 0.2805 0.2805 0.3754 0.3529 0.3106 0.3011 0.2697 0.2499 0.2429 0.2429 0.2036 0.2012 0.1914 0.1609 0.1661 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.61063547 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404792.63128275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72681497 PAW double counting = 62055.30970522 -60433.75437509 entropy T*S EENTRO = -0.00148967 eigenvalues EBANDS = -2588.32348045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.79743394 eV energy without entropy = -416.79594427 energy(sigma->0) = -416.79693739 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11414 total energy-change (2. order) :-0.4146022E-01 (-0.5621688E-03) number of electron 674.0000011 magnetization 0.5627573 augmentation part 200.2243519 magnetization 0.6212749 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.200093 electrons x Angstroem Tr[quadrupol] -14315.958518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001171 eV added-field ion interaction 11.220795 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50528E-01 rms(broyden)= 0.50527E-01 rms(prec ) = 0.53690E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 23.5798 3.9709 2.3684 2.3684 1.9726 1.9726 1.5780 1.3452 1.3452 1.1016 1.1016 0.8565 0.8565 0.7372 0.7372 0.6128 0.6128 0.5759 0.5759 0.6120 0.5296 0.1073 0.2805 0.2805 0.3565 0.3318 0.3117 0.2936 0.2674 0.2494 0.2431 0.2404 0.2036 0.2012 0.1914 0.1609 0.1661 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.87196123 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404783.99947086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.68212977 PAW double counting = 62050.18951960 -60428.50576783 entropy T*S EENTRO = -0.00084687 eigenvalues EBANDS = -2596.34245755 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.83889416 eV energy without entropy = -416.83804729 energy(sigma->0) = -416.83861187 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11682 total energy-change (2. order) :-0.2978110E-01 (-0.6090813E-03) number of electron 674.0000011 magnetization 0.2796103 augmentation part 200.2254260 magnetization 0.3104782 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.195877 electrons x Angstroem Tr[quadrupol] -14315.681409 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001122 eV added-field ion interaction 10.399920 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55988E-01 rms(broyden)= 0.55987E-01 rms(prec ) = 0.59324E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4036 23.6664 4.5837 1.9818 1.9818 2.1516 2.1516 1.9592 1.3732 1.3732 1.0791 1.0791 0.9173 0.9173 0.7945 0.7945 0.6135 0.6135 0.6270 0.5674 0.5674 0.5418 0.1073 0.2805 0.2805 0.3645 0.3645 0.3223 0.3002 0.3002 0.2653 0.2493 0.2428 0.2408 0.2036 0.2012 0.1914 0.1609 0.1661 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.05113556 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404776.49168584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64258176 PAW double counting = 62054.84102426 -60433.16613579 entropy T*S EENTRO = -0.00095389 eigenvalues EBANDS = -2603.01067966 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86867526 eV energy without entropy = -416.86772137 energy(sigma->0) = -416.86835730 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11143 total energy-change (2. order) :-0.5097490E-01 (-0.3058665E-03) number of electron 674.0000011 magnetization -0.1210594 augmentation part 200.2264972 magnetization -0.0595079 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.189863 electrons x Angstroem Tr[quadrupol] -14315.524368 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001055 eV added-field ion interaction 9.514162 eV (added to PSCEN) Broyden mixing: rms(total) = 0.36115E-01 rms(broyden)= 0.36114E-01 rms(prec ) = 0.37852E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4211 23.8868 5.3346 2.2564 2.2564 1.9803 1.9803 2.0789 1.3756 1.3756 1.1029 1.1029 1.0233 1.0233 0.8052 0.8052 0.6153 0.6153 0.6702 0.5616 0.5616 0.5422 0.5422 0.1073 0.2805 0.2805 0.3644 0.3454 0.3112 0.3010 0.2751 0.2611 0.2494 0.2429 0.2400 0.2036 0.2012 0.1914 0.1609 0.1661 0.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.16544534 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404772.45956758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.57311324 PAW double counting = 62056.70280104 -60435.11071649 entropy T*S EENTRO = -0.00091585 eigenvalues EBANDS = -2606.05584819 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91965016 eV energy without entropy = -416.91873431 energy(sigma->0) = -416.91934488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11951 total energy-change (2. order) :-0.9392784E-01 (-0.5817468E-03) number of electron 674.0000011 magnetization -0.3039326 augmentation part 200.2329128 magnetization -0.1876063 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.174111 electrons x Angstroem Tr[quadrupol] -14315.294521 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000887 eV added-field ion interaction 7.685821 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33491E-01 rms(broyden)= 0.33490E-01 rms(prec ) = 0.37938E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 24.0822 6.2225 2.3946 2.3946 1.9755 1.9755 2.1293 1.3717 1.3717 1.1627 1.1627 1.0088 1.0088 0.8120 0.8120 0.6845 0.6158 0.6158 0.5631 0.5631 0.5527 0.5527 0.4215 0.1073 0.3754 0.2805 0.2805 0.3409 0.3126 0.2968 0.2701 0.2540 0.2496 0.2427 0.2394 0.2036 0.2012 0.1914 0.1609 0.1661 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.33727206 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404767.06091204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.46630119 PAW double counting = 62055.31874917 -60433.78785319 entropy T*S EENTRO = -0.00061826 eigenvalues EBANDS = -2609.55255529 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01357800 eV energy without entropy = -417.01295974 energy(sigma->0) = -417.01337191 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11864 total energy-change (2. order) :-0.5720353E-01 (-0.4976882E-03) number of electron 674.0000011 magnetization -0.2329201 augmentation part 200.2349594 magnetization -0.0990745 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.161060 electrons x Angstroem Tr[quadrupol] -14315.116377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000759 eV added-field ion interaction 6.629190 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28259E-01 rms(broyden)= 0.28258E-01 rms(prec ) = 0.33151E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4887 24.2317 8.5412 2.5660 2.3263 2.3263 1.9746 1.9746 1.3677 1.3677 1.2492 1.2492 1.0367 1.0367 0.8281 0.8281 0.7180 0.7180 0.6181 0.6181 0.6253 0.5645 0.5645 0.5346 0.1073 0.3816 0.2805 0.2805 0.3561 0.3202 0.3012 0.3012 0.2669 0.2012 0.2036 0.2491 0.2462 0.2426 0.2376 0.1914 0.1609 0.1661 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.28076857 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404762.83967052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41130192 PAW double counting = 62055.57284111 -60434.03710758 entropy T*S EENTRO = -0.00028186 eigenvalues EBANDS = -2612.72467152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.07078153 eV energy without entropy = -417.07049967 energy(sigma->0) = -417.07068758 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11975 total energy-change (2. order) :-0.8076452E-01 (-0.4776187E-03) number of electron 674.0000011 magnetization -0.1493632 augmentation part 200.2312292 magnetization -0.0563364 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.149376 electrons x Angstroem Tr[quadrupol] -14315.032502 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000653 eV added-field ion interaction 5.702585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20180E-01 rms(broyden)= 0.20179E-01 rms(prec ) = 0.21818E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4896 24.1848 9.4592 2.6558 2.3690 2.3690 1.9748 1.9748 1.3587 1.3587 1.2564 1.2564 1.0418 1.0418 0.8295 0.8295 0.7589 0.7589 0.6176 0.6176 0.6298 0.5622 0.5622 0.4957 0.4591 0.1073 0.2805 0.2805 0.3649 0.3559 0.3123 0.2999 0.2999 0.2666 0.2012 0.2036 0.2491 0.2452 0.2426 0.2375 0.1914 0.1609 0.1661 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.35426999 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404761.64741978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34581310 PAW double counting = 62058.89185141 -60437.34697410 entropy T*S EENTRO = -0.00023710 eigenvalues EBANDS = -2613.01488791 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15154605 eV energy without entropy = -417.15130895 energy(sigma->0) = -417.15146702 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11020 total energy-change (2. order) :-0.4400582E-01 (-0.1078596E-03) number of electron 674.0000011 magnetization -0.1211637 augmentation part 200.2291711 magnetization -0.0597644 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.142754 electrons x Angstroem Tr[quadrupol] -14315.018470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000596 eV added-field ion interaction 5.023852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13780E-01 rms(broyden)= 0.13780E-01 rms(prec ) = 0.14813E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4828 24.1835 9.8630 2.5510 2.5193 2.5193 1.9743 1.9743 1.3499 1.3499 1.2587 1.2587 1.0073 1.0073 0.8566 0.8566 0.7966 0.7966 0.6177 0.6177 0.6766 0.5593 0.5593 0.5466 0.5466 0.1073 0.4083 0.2805 0.2805 0.3611 0.3313 0.3112 0.2987 0.2895 0.2662 0.2036 0.2012 0.2491 0.2445 0.2426 0.2370 0.1914 0.1609 0.1661 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.67559375 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404762.08177671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.30590708 PAW double counting = 62060.26742763 -60438.74254707 entropy T*S EENTRO = -0.00037036 eigenvalues EBANDS = -2611.88582454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.19555187 eV energy without entropy = -417.19518151 energy(sigma->0) = -417.19542841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10816 total energy-change (2. order) :-0.3481682E-01 (-0.6065801E-04) number of electron 674.0000011 magnetization -0.1016208 augmentation part 200.2301135 magnetization -0.0558644 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.136771 electrons x Angstroem Tr[quadrupol] -14315.008482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000547 eV added-field ion interaction 4.405211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86162E-02 rms(broyden)= 0.86157E-02 rms(prec ) = 0.89617E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5325 24.3283 10.4618 2.6217 1.8785 1.8785 2.2058 2.0759 1.5189 1.5189 0.8493 0.8493 0.7941 0.7941 0.7132 0.7132 0.6456 0.6456 0.5646 0.5646 0.5048 0.4357 0.3931 0.1378 0.3598 0.1616 0.1664 0.1650 0.3267 0.3097 0.3097 0.3035 0.1915 0.2009 0.2041 0.2722 0.2648 0.2493 0.2366 0.2415 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.05700140 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404762.47951598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.26849553 PAW double counting = 62059.95419709 -60438.46141154 entropy T*S EENTRO = -0.00053223 eigenvalues EBANDS = -2610.83464130 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23036869 eV energy without entropy = -417.22983646 energy(sigma->0) = -417.23019128 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10932 total energy-change (2. order) :-0.3376860E-01 (-0.3969135E-04) number of electron 674.0000011 magnetization -0.0405104 augmentation part 200.2302218 magnetization -0.0049984 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.131233 electrons x Angstroem Tr[quadrupol] -14315.001311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000504 eV added-field ion interaction 4.226847 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79538E-02 rms(broyden)= 0.79535E-02 rms(prec ) = 0.88796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5420 24.2860 11.1521 2.5834 2.5834 1.8800 1.8800 2.2662 1.5645 1.5645 0.9511 0.8746 0.8746 0.7661 0.7661 0.7108 0.6605 0.6605 0.5633 0.5633 0.5405 0.4466 0.4096 0.1386 0.3628 0.3451 0.1618 0.1664 0.1650 0.3258 0.3069 0.3069 0.3000 0.1915 0.2009 0.2041 0.2678 0.2581 0.2493 0.2365 0.2435 0.2419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.87868137 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404762.54548141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23511407 PAW double counting = 62059.57741998 -60438.09162115 entropy T*S EENTRO = -0.00063395 eigenvalues EBANDS = -2610.58365454 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.26413729 eV energy without entropy = -417.26350334 energy(sigma->0) = -417.26392597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11244 total energy-change (2. order) :-0.2576074E-01 (-0.3515647E-04) number of electron 674.0000011 magnetization -0.0112660 augmentation part 200.2313534 magnetization 0.0054578 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.125219 electrons x Angstroem Tr[quadrupol] -14314.981124 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000459 eV added-field ion interaction 3.659545 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51205E-02 rms(broyden)= 0.51203E-02 rms(prec ) = 0.59170E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5371 24.2004 11.5221 2.8171 2.4718 2.4718 1.8945 1.8945 1.5651 1.5651 1.1473 0.8811 0.8811 0.8102 0.8102 0.6555 0.6555 0.5615 0.5615 0.6173 0.6173 0.5233 0.4303 0.3828 0.1379 0.3556 0.3398 0.1617 0.1664 0.1650 0.3090 0.3090 0.2947 0.2947 0.1915 0.2011 0.2041 0.2669 0.2544 0.2491 0.2364 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.31142375 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404762.77024169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.21261047 PAW double counting = 62058.77054625 -60437.27797480 entropy T*S EENTRO = -0.00063431 eigenvalues EBANDS = -2609.80166605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28989803 eV energy without entropy = -417.28926372 energy(sigma->0) = -417.28968659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9121 total energy-change (2. order) :-0.6785813E-02 (-0.7936678E-05) number of electron 674.0000011 magnetization -0.0140533 augmentation part 200.2317826 magnetization -0.0056803 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.122790 electrons x Angstroem Tr[quadrupol] -14314.982751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000441 eV added-field ion interaction 3.588541 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35861E-02 rms(broyden)= 0.35858E-02 rms(prec ) = 0.40893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5300 24.1651 11.7208 2.9929 2.6374 2.4771 1.8976 1.8976 1.5731 1.5731 1.2638 0.8641 0.8641 0.8435 0.8435 0.7047 0.7047 0.6422 0.6422 0.5564 0.5564 0.5636 0.4323 0.4091 0.1359 0.3695 0.3557 0.1622 0.1664 0.1650 0.3241 0.3116 0.3039 0.3039 0.1915 0.2036 0.2012 0.2865 0.2669 0.2361 0.2491 0.2477 0.2426 0.2426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.24043727 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404763.00165200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20715289 PAW double counting = 62058.42734821 -60436.93075272 entropy T*S EENTRO = -0.00064894 eigenvalues EBANDS = -2609.50460690 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29668384 eV energy without entropy = -417.29603490 energy(sigma->0) = -417.29646753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8121 total energy-change (2. order) :-0.3657148E-02 (-0.4204913E-05) number of electron 674.0000011 magnetization -0.0158834 augmentation part 200.2318262 magnetization -0.0086335 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.120249 electrons x Angstroem Tr[quadrupol] -14314.968487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000423 eV added-field ion interaction 3.155511 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28473E-02 rms(broyden)= 0.28471E-02 rms(prec ) = 0.35386E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5241 24.1489 11.8318 3.1840 2.8265 2.3578 1.8966 1.8966 1.5734 1.5734 1.2258 1.2258 0.8668 0.8668 0.7474 0.7474 0.7054 0.7054 0.6428 0.6428 0.5532 0.5532 0.5199 0.4259 0.1339 0.3850 0.3698 0.1620 0.1664 0.1650 0.3585 0.3158 0.3158 0.3125 0.3024 0.1915 0.2037 0.2009 0.2773 0.2659 0.2361 0.2491 0.2471 0.2424 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.80742542 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404763.30132663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20411106 PAW double counting = 62058.12037643 -60436.62371903 entropy T*S EENTRO = -0.00063198 eigenvalues EBANDS = -2608.77261460 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30034099 eV energy without entropy = -417.29970901 energy(sigma->0) = -417.30013033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7612 total energy-change (2. order) :-0.1707250E-02 (-0.2658832E-05) number of electron 674.0000011 magnetization -0.0016507 augmentation part 200.2314926 magnetization 0.0051408 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.117126 electrons x Angstroem Tr[quadrupol] -14314.814430 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000401 eV added-field ion interaction -0.071592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33453E-02 rms(broyden)= 0.33451E-02 rms(prec ) = 0.45156E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4165 18.3122 11.7479 3.2315 2.3625 1.7609 1.7609 1.7542 1.5536 1.2657 1.2657 0.8153 0.8153 0.8580 0.7220 0.6689 0.6689 0.5280 0.5280 0.4630 0.1396 0.3901 0.3901 0.3868 0.3786 0.1610 0.1649 0.1663 0.3349 0.1915 0.2027 0.3196 0.3009 0.3009 0.2730 0.2655 0.2468 0.2454 0.2454 0.2359 0.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58034484 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404763.60369535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20322243 PAW double counting = 62058.14880510 -60436.65411891 entropy T*S EENTRO = -0.00064205 eigenvalues EBANDS = -2605.24200264 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30204824 eV energy without entropy = -417.30140619 energy(sigma->0) = -417.30183422 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7559 total energy-change (2. order) :-0.8350121E-03 (-0.2895987E-05) number of electron 674.0000011 magnetization -0.0031192 augmentation part 200.2312680 magnetization -0.0002064 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.116930 electrons x Angstroem Tr[quadrupol] -14314.764184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000400 eV added-field ion interaction -1.118097 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12734E-02 rms(broyden)= 0.12727E-02 rms(prec ) = 0.14018E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4387 19.3243 11.8657 3.5376 2.3515 1.8946 1.8946 1.4070 1.4070 1.3704 1.3704 1.1009 0.8157 0.8157 0.8878 0.6594 0.6594 0.5628 0.5628 0.5674 0.4664 0.1037 0.3651 0.3651 0.3865 0.3707 0.1606 0.1650 0.1663 0.3249 0.3157 0.3013 0.3013 0.1915 0.2028 0.2721 0.2650 0.2465 0.2458 0.2458 0.2361 0.2358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.53384090 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404763.92017651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20498222 PAW double counting = 62058.03266499 -60436.53413838 entropy T*S EENTRO = -0.00060540 eigenvalues EBANDS = -2603.88548941 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30288325 eV energy without entropy = -417.30227785 energy(sigma->0) = -417.30268145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6873 total energy-change (2. order) :-0.4527405E-03 (-0.1205964E-05) number of electron 674.0000011 magnetization -0.0123048 augmentation part 200.2310221 magnetization -0.0092938 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.116698 electrons x Angstroem Tr[quadrupol] -14314.782899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000398 eV added-field ion interaction -0.767696 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15803E-02 rms(broyden)= 0.15799E-02 rms(prec ) = 0.20574E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4236 19.4088 11.8653 3.5743 2.3365 1.9988 1.9988 1.5258 1.5258 1.2094 1.2094 1.2808 0.8218 0.8218 0.8642 0.6570 0.6570 0.6490 0.5741 0.5741 0.0978 0.4651 0.3734 0.3734 0.3834 0.3834 0.1606 0.1650 0.1663 0.1915 0.2031 0.3276 0.3276 0.3011 0.3011 0.2842 0.2270 0.2680 0.2631 0.2355 0.2459 0.2459 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.88424313 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404764.11803224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20544500 PAW double counting = 62058.14643984 -60436.64976853 entropy T*S EENTRO = -0.00061106 eigenvalues EBANDS = -2604.03709049 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30333599 eV energy without entropy = -417.30272493 energy(sigma->0) = -417.30313231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6206 total energy-change (2. order) :-0.1944466E-03 (-0.3220086E-06) number of electron 674.0000011 magnetization -0.0146571 augmentation part 200.2309386 magnetization -0.0095426 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.116130 electrons x Angstroem Tr[quadrupol] -14314.799182 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000395 eV added-field ion interaction -0.417472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10649E-02 rms(broyden)= 0.10644E-02 rms(prec ) = 0.11086E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 19.1425 11.8616 3.7806 2.3262 2.1222 2.1222 1.5114 1.5114 1.3359 1.3359 1.3897 0.8254 0.8254 0.8591 0.8020 0.6430 0.6430 0.5726 0.5726 0.5274 0.0924 0.4652 0.3726 0.3726 0.3811 0.3774 0.1603 0.1650 0.1664 0.1914 0.2029 0.2029 0.3255 0.3255 0.3013 0.3013 0.2753 0.2664 0.2357 0.2538 0.2470 0.2470 0.2439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.23447146 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404764.16175057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20534231 PAW double counting = 62058.12560939 -60436.62985168 entropy T*S EENTRO = -0.00061091 eigenvalues EBANDS = -2604.34277880 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30353044 eV energy without entropy = -417.30291953 energy(sigma->0) = -417.30332680 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5182 total energy-change (2. order) :-0.3511023E-03 (-0.3442889E-06) number of electron 674.0000011 magnetization -0.0136302 augmentation part 200.2309776 magnetization -0.0079638 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.115478 electrons x Angstroem Tr[quadrupol] -14314.795078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000390 eV added-field ion interaction -0.415130 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11330E-02 rms(broyden)= 0.11326E-02 rms(prec ) = 0.13025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4043 19.1610 11.8834 3.8910 2.3727 2.0793 2.0793 1.4550 1.4550 1.5310 1.5310 1.3848 0.8339 0.8339 0.9059 0.7913 0.6525 0.6525 0.5854 0.5854 0.5590 0.4907 0.0858 0.3881 0.3881 0.3880 0.3717 0.3717 0.1603 0.1649 0.1664 0.1911 0.1930 0.2027 0.3250 0.3149 0.2985 0.2985 0.2744 0.2657 0.2358 0.2538 0.2439 0.2467 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.23681734 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404764.15482537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20485180 PAW double counting = 62058.10517248 -60436.61006156 entropy T*S EENTRO = -0.00061833 eigenvalues EBANDS = -2604.35125626 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30388154 eV energy without entropy = -417.30326321 energy(sigma->0) = -417.30367543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5561 total energy-change (2. order) :-0.2691396E-03 (-0.3236060E-06) number of electron 674.0000011 magnetization -0.0095350 augmentation part 200.2309006 magnetization -0.0044804 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.113694 electrons x Angstroem Tr[quadrupol] -14315.085180 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000378 eV added-field ion interaction 5.358071 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19481E-02 rms(broyden)= 0.19478E-02 rms(prec ) = 0.27439E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1941 11.7745 8.3478 3.6209 2.2283 2.1123 2.1123 1.6712 1.6712 1.4686 1.1299 0.9357 0.7893 0.7893 0.6694 0.6694 0.5870 0.5870 0.5349 0.5349 0.0579 0.4276 0.3804 0.3804 0.3673 0.1605 0.1648 0.1662 0.1910 0.1954 0.3404 0.3187 0.3068 0.2873 0.2873 0.2732 0.2620 0.2339 0.2368 0.2462 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.01003048 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404764.16290050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20468854 PAW double counting = 62058.07033531 -60436.57541590 entropy T*S EENTRO = -0.00062134 eigenvalues EBANDS = -2610.11630561 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30415068 eV energy without entropy = -417.30352934 energy(sigma->0) = -417.30394357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4282 total energy-change (2. order) :-0.6875981E-04 (-0.1807434E-06) number of electron 674.0000011 magnetization -0.0086444 augmentation part 200.2308582 magnetization -0.0048879 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.112838 electrons x Angstroem Tr[quadrupol] -14315.222123 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000372 eV added-field ion interaction 8.011048 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15729E-02 rms(broyden)= 0.15726E-02 rms(prec ) = 0.22370E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 11.7647 8.3991 3.8382 2.2358 2.1275 2.1275 1.6580 1.6580 1.4842 1.3165 0.9704 0.7700 0.7700 0.6626 0.6626 0.6358 0.5903 0.5903 0.5333 0.0582 0.4619 0.4346 0.3823 0.3823 0.3584 0.1606 0.1648 0.1665 0.1899 0.1918 0.3300 0.3124 0.3124 0.2860 0.2803 0.2717 0.2618 0.2309 0.2355 0.2455 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.66301289 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404764.20364578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20492541 PAW double counting = 62058.07177751 -60436.57683270 entropy T*S EENTRO = -0.00062333 eigenvalues EBANDS = -2612.72887179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30421944 eV energy without entropy = -417.30359611 energy(sigma->0) = -417.30401166 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3447 total energy-change (2. order) :-0.5730466E-04 (-0.7161742E-07) number of electron 674.0000011 magnetization -0.0067435 augmentation part 200.2308676 magnetization -0.0033464 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.112540 electrons x Angstroem Tr[quadrupol] -14315.290357 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000371 eV added-field ion interaction 9.333046 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11236E-02 rms(broyden)= 0.11232E-02 rms(prec ) = 0.15508E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1952 11.7662 8.3984 4.2422 2.2101 2.2101 2.1791 1.6416 1.6416 1.7204 1.4260 0.9819 0.7978 0.7978 0.8208 0.6490 0.6490 0.6018 0.6018 0.0502 0.5227 0.5227 0.4239 0.3980 0.3672 0.3672 0.3571 0.1607 0.1648 0.1664 0.1812 0.1912 0.3245 0.3115 0.3115 0.2854 0.2305 0.2754 0.2654 0.2594 0.2356 0.2454 0.2445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.98501283 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404764.21927737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20499363 PAW double counting = 62058.07184613 -60436.57722692 entropy T*S EENTRO = -0.00061864 eigenvalues EBANDS = -2614.03504476 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30427675 eV energy without entropy = -417.30365811 energy(sigma->0) = -417.30407053 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4957 total energy-change (2. order) :-0.1268780E-03 (-0.1722809E-06) number of electron 674.0000011 magnetization -0.0048584 augmentation part 200.2308954 magnetization -0.0020238 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.112949 electrons x Angstroem Tr[quadrupol] -14315.307116 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction 9.703931 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79800E-03 rms(broyden)= 0.79726E-03 rms(prec ) = 0.10453E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1953 11.7634 8.5359 4.3154 1.6705 1.6705 2.4395 2.2878 1.9453 1.9453 1.4281 1.0053 0.8053 0.8053 0.8243 0.6918 0.6918 0.6711 0.5986 0.5986 0.0110 0.5242 0.4480 0.4480 0.3860 0.3860 0.3572 0.1606 0.1783 0.1647 0.1664 0.1912 0.3321 0.3118 0.3118 0.2935 0.2865 0.2288 0.2729 0.2638 0.2564 0.2454 0.2435 0.2357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.35589587 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404764.23488975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20510046 PAW double counting = 62058.11500471 -60436.62102931 entropy T*S EENTRO = -0.00061241 eigenvalues EBANDS = -2614.38991154 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30440362 eV energy without entropy = -417.30379121 energy(sigma->0) = -417.30419949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3670 total energy-change (2. order) :-0.1761304E-03 (-0.6193172E-07) number of electron 674.0000011 magnetization -0.0048366 augmentation part 200.2308610 magnetization -0.0024498 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.112958 electrons x Angstroem Tr[quadrupol] -14315.320525 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000373 eV added-field ion interaction 10.041694 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64562E-03 rms(broyden)= 0.64487E-03 rms(prec ) = 0.89504E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1997 11.7574 8.8653 4.3810 2.5993 1.6986 1.6986 2.2336 1.9952 1.9952 1.4222 1.0722 0.9568 0.8141 0.8141 0.8140 0.6456 0.6456 0.6189 0.6189 0.0089 0.5663 0.4515 0.4515 0.4073 0.3908 0.3908 0.1607 0.1647 0.1665 0.1781 0.1912 0.3585 0.3293 0.3103 0.3103 0.2247 0.2884 0.2815 0.2712 0.2617 0.2531 0.2356 0.2437 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.69365803 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404764.21839716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20498313 PAW double counting = 62058.13716197 -60436.64314645 entropy T*S EENTRO = -0.00061372 eigenvalues EBANDS = -2614.74426391 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30457975 eV energy without entropy = -417.30396603 energy(sigma->0) = -417.30437518 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3032 total energy-change (2. order) :-0.1238618E-03 (-0.3130373E-07) number of electron 674.0000011 magnetization -0.0000553 augmentation part 200.2308410 magnetization 0.0021502 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.113065 electrons x Angstroem Tr[quadrupol] -14315.300595 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000374 eV added-field ion interaction 9.713862 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61577E-03 rms(broyden)= 0.61499E-03 rms(prec ) = 0.85056E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0946 11.8925 4.0723 3.1827 3.1827 2.2401 2.0046 1.3713 1.3713 0.9879 0.9879 1.0552 0.8182 0.8182 0.7721 0.7721 0.0071 0.5431 0.5431 0.6229 0.6229 0.6286 0.5016 0.4067 0.3861 0.1661 0.1645 0.1769 0.1911 0.3512 0.2123 0.3278 0.3095 0.3079 0.2783 0.2671 0.2705 0.2375 0.2417 0.2472 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.36582613 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404764.20545650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20490129 PAW double counting = 62058.10151687 -60436.60710613 entropy T*S EENTRO = -0.00061481 eigenvalues EBANDS = -2614.42980881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30470362 eV energy without entropy = -417.30408880 energy(sigma->0) = -417.30449868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4030 total energy-change (2. order) :-0.1015574E-03 (-0.7107189E-07) number of electron 674.0000011 magnetization -0.0032808 augmentation part 200.2307657 magnetization -0.0025716 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.113135 electrons x Angstroem Tr[quadrupol] -14315.263095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000374 eV added-field ion interaction 9.044764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48344E-03 rms(broyden)= 0.48245E-03 rms(prec ) = 0.68551E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1155 11.9091 4.2134 3.3954 3.3954 2.9245 2.0603 1.4192 1.4192 0.9937 0.9937 1.0342 0.8071 0.8071 0.8325 0.8325 0.6569 0.6569 0.6398 0.5450 0.5450 0.0068 0.5063 0.4160 0.4022 0.3838 0.1644 0.1662 0.1746 0.1904 0.1987 0.3347 0.3229 0.3079 0.2997 0.2726 0.2726 0.2629 0.2381 0.2436 0.2436 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.69672744 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404764.20873349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20498869 PAW double counting = 62058.06908191 -60436.57396050 entropy T*S EENTRO = -0.00061465 eigenvalues EBANDS = -2613.75833291 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30480517 eV energy without entropy = -417.30419052 energy(sigma->0) = -417.30460029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3973 total energy-change (2. order) :-0.1959167E-03 (-0.1182985E-06) number of electron 674.0000011 magnetization -0.0011162 augmentation part 200.2307979 magnetization 0.0000515 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.113433 electrons x Angstroem Tr[quadrupol] -14315.172078 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000376 eV added-field ion interaction 7.376394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.72572E-03 rms(broyden)= 0.72506E-03 rms(prec ) = 0.10394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1285 11.9000 4.8176 3.7118 3.1819 3.1819 2.0652 1.5652 1.3885 0.9770 0.9770 1.0268 1.0268 0.7897 0.7897 0.7479 0.6830 0.6830 0.5593 0.5593 0.6120 0.6120 0.0050 0.5050 0.4094 0.3854 0.3548 0.1642 0.1660 0.1788 0.1788 0.3221 0.3221 0.3079 0.1914 0.2821 0.2715 0.2715 0.2378 0.2464 0.2464 0.2430 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.02835506 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404764.17219994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20473636 PAW double counting = 62058.02482285 -60436.52980960 entropy T*S EENTRO = -0.00061430 eigenvalues EBANDS = -2612.12632986 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30500109 eV energy without entropy = -417.30438679 energy(sigma->0) = -417.30479632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3122 total energy-change (2. order) :-0.6398159E-04 (-0.4307441E-07) number of electron 674.0000011 magnetization 0.0008492 augmentation part 200.2307669 magnetization 0.0014305 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.113309 electrons x Angstroem Tr[quadrupol] -14315.117250 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000376 eV added-field ion interaction 6.354132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22720E-03 rms(broyden)= 0.22505E-03 rms(prec ) = 0.30454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1525 11.8978 6.0375 3.7967 3.1127 3.1127 2.0845 1.8103 1.4171 0.9823 0.9823 1.1234 1.1234 0.0035 0.7883 0.7883 0.7168 0.7168 0.7279 0.5597 0.5597 0.6341 0.6341 0.4754 0.4358 0.4054 0.3941 0.1642 0.1664 0.1734 0.3522 0.1830 0.1913 0.3233 0.3233 0.3079 0.2847 0.2715 0.2715 0.2535 0.2378 0.2449 0.2449 0.2446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.00609368 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404764.16358945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20471018 PAW double counting = 62058.05715429 -60436.56227299 entropy T*S EENTRO = -0.00061681 eigenvalues EBANDS = -2611.11258233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30506507 eV energy without entropy = -417.30444827 energy(sigma->0) = -417.30485947 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3646 total energy-change (2. order) :-0.5349292E-04 (-0.7103870E-07) number of electron 674.0000011 magnetization -0.0005015 augmentation part 200.2307478 magnetization -0.0004964 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.113183 electrons x Angstroem Tr[quadrupol] -14315.062785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000375 eV added-field ion interaction 5.333966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19064E-03 rms(broyden)= 0.18808E-03 rms(prec ) = 0.27198E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1609 11.9556 6.7729 3.8209 3.1555 3.1555 2.0834 1.8098 1.4142 0.9704 0.9704 1.1771 1.1771 0.0034 0.8475 0.7368 0.7368 0.7487 0.6519 0.6519 0.6378 0.6378 0.5604 0.5403 0.5403 0.4077 0.3884 0.1642 0.1663 0.1734 0.1789 0.1908 0.3517 0.3201 0.3201 0.3088 0.3088 0.2355 0.2355 0.2831 0.2711 0.2711 0.2543 0.2451 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.98592890 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404764.15587803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20469617 PAW double counting = 62058.08477285 -60436.59007529 entropy T*S EENTRO = -0.00061823 eigenvalues EBANDS = -2610.09998328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30511856 eV energy without entropy = -417.30450033 energy(sigma->0) = -417.30491249 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2659 total energy-change (2. order) :-0.3102495E-04 (-0.1727749E-07) number of electron 674.0000011 magnetization 0.0005839 augmentation part 200.2307672 magnetization 0.0008322 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.113267 electrons x Angstroem Tr[quadrupol] -14315.010097 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000375 eV added-field ion interaction 4.324076 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75258E-04 rms(broyden)= 0.68607E-04 rms(prec ) = 0.78675E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1990 11.4469 6.5207 4.5449 3.7650 2.2432 1.9553 1.8387 1.3861 1.3861 0.9870 0.7619 0.7619 0.7881 0.7881 0.7317 0.0026 0.6299 0.5888 0.5888 0.5153 0.4088 0.4088 0.3963 0.3963 0.3719 0.1663 0.1643 0.1782 0.1879 0.3404 0.3278 0.3090 0.2330 0.2436 0.2436 0.2526 0.2595 0.2697 0.2897 0.2821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.97603792 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404764.14153194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20460517 PAW double counting = 62058.08644328 -60436.59189952 entropy T*S EENTRO = -0.00061778 eigenvalues EBANDS = -2609.10422508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30514959 eV energy without entropy = -417.30453181 energy(sigma->0) = -417.30494366 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2646 total energy-change (2. order) :-0.1733285E-04 (-0.1902730E-07) number of electron 674.0000011 magnetization 0.0002320 augmentation part 200.2307677 magnetization 0.0001683 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.113329 electrons x Angstroem Tr[quadrupol] -14314.889039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000376 eV added-field ion interaction 1.959524 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84091E-04 rms(broyden)= 0.78195E-04 rms(prec ) = 0.97014E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2099 11.4475 6.5767 4.4089 4.1305 2.2648 2.2648 1.8267 1.5953 1.3169 1.0813 1.0813 0.8245 0.7357 0.7357 0.7389 0.0011 0.6845 0.6226 0.5326 0.5326 0.5043 0.3876 0.3876 0.4359 0.4012 0.1663 0.1642 0.1799 0.1781 0.3552 0.3473 0.3241 0.3091 0.2342 0.2342 0.2454 0.2524 0.2576 0.2892 0.2815 0.2693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.61148625 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404764.13595604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20460204 PAW double counting = 62058.10391131 -60436.60936861 entropy T*S EENTRO = -0.00061749 eigenvalues EBANDS = -2606.74526274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30516692 eV energy without entropy = -417.30454943 energy(sigma->0) = -417.30496109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2764 total energy-change (2. order) :-0.9656069E-05 (-0.2241770E-07) number of electron 674.0000011 magnetization 0.0002320 augmentation part 200.2307677 magnetization 0.0001683 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.113281 electrons x Angstroem Tr[quadrupol] -14314.837137 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000375 eV added-field ion interaction 0.944730 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.59669269 Ewald energy TEWEN = 354919.31540503 -Hartree energ DENC = -404764.12868182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.20456737 PAW double counting = 62058.11396639 -60436.61941971 entropy T*S EENTRO = -0.00061798 eigenvalues EBANDS = -2605.73772186 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30517658 eV energy without entropy = -417.30455860 energy(sigma->0) = -417.30497058 -------------------------------------------------------------------------------------------------------- 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 -73.9638 2 -73.9538 3 -73.9606 4 -73.9677 5 -73.9590 6 -73.9547 7 -73.9571 8 -73.9534 9 -73.9752 10 -73.9545 11 -73.9657 12 -73.9513 13 -73.9678 14 -73.9709 15 -73.9675 16 -73.9588 17 -74.4829 18 -74.4901 19 -74.4682 20 -74.4747 21 -74.4785 22 -74.4789 23 -74.4672 24 -74.4888 25 -74.4727 26 -74.4747 27 -74.4820 28 -74.4787 29 -74.4891 30 -74.4899 31 -74.4872 32 -74.4779 33 -74.4856 34 -74.4724 35 -74.4988 36 -74.4822 37 -74.4804 38 -74.4703 39 -74.4758 40 -74.4854 41 -74.4682 42 -74.4669 43 -74.4745 44 -74.4641 45 -74.4615 46 -74.4776 47 -74.5225 48 -74.4698 49 -73.9479 50 -73.9652 51 -73.9972 52 -73.9819 53 -74.1396 54 -73.9260 55 -73.9679 56 -73.9771 57 -73.9783 58 -73.9565 59 -73.9736 60 -73.9551 61 -73.9755 62 -73.9926 63 -73.9377 64 -73.9753 65 -40.1609 66 -39.7754 67 -39.5260 68 -40.2638 69 -77.0429 70 -76.7841 71 -76.9763 72 -75.5521 73 -94.7454 E-fermi : -0.3117 XC(G=0): -5.1221 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because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.76139 E6 (eV) : -19.9701 E8 (eV) : -17.7913 % E8 : 47.12 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65234 1353.65234 1353.65234 Ewald 390333.00949390020.56710************ -242.65546 -229.71689 -11.78407 Hartree400585.01747400293.00651************ -177.34958 -181.67790 27.73893 E(xc) -2991.70822 -2991.59294 -3009.76199 -0.24926 -0.20001 -0.16401 Local ************************809395.94770 406.66888 412.36369 -23.25138 n-local 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-.175E+02 -.472E-04 -.581E-04 0.967E-03 ----------------------------------------------------------------------------------------------- -.414E+02 -.892E+01 0.215E+02 -.284E-12 -.355E-13 0.864E-11 0.414E+02 0.892E+01 -.214E+02 -.674E-04 -.163E-03 -.202E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99312 6.36219 0.03119 0.001977 0.002671 -0.012644 9.60958 8.76383 0.02612 0.002272 0.002538 -0.008233 8.22437 6.36329 0.03623 0.001683 0.003838 -0.008156 6.83672 8.76286 0.03895 0.004461 0.002625 0.002770 12.37854 3.96114 0.03299 -0.002846 0.003170 -0.015917 10.99601 1.55986 0.03577 -0.002397 0.000480 -0.006808 9.60955 3.96255 0.03385 0.002928 0.000451 -0.004160 2.67882 1.56115 0.02485 0.001536 -0.002921 -0.012819 15.15331 8.76317 0.04319 -0.000488 0.002665 0.000210 13.76452 6.36386 0.03137 0.001703 0.005215 -0.015078 12.37896 8.76339 0.03285 0.000816 0.002216 -0.008880 5.45241 6.36244 0.03488 0.000603 0.005247 -0.011808 8.22286 1.56100 0.03390 0.004209 0.000569 -0.006218 6.83907 3.96139 0.03835 0.003735 0.001449 -0.015532 5.45115 1.56006 0.03337 0.003969 0.000844 -0.013501 4.06545 3.96071 0.03141 0.000885 0.003948 -0.026498 12.37883 7.15936 2.32494 0.001656 -0.001192 -0.004120 10.99068 4.75734 2.33055 0.011706 -0.007829 -0.007499 9.60762 7.16170 2.32726 0.005094 0.000961 -0.008850 13.76490 4.75888 2.31788 -0.005160 -0.006677 -0.022264 10.99370 9.55835 2.32890 0.002221 0.001305 -0.000757 4.06526 2.35613 2.32195 -0.006020 -0.003576 -0.022521 8.22495 9.55855 2.32384 0.003687 0.005426 -0.005690 12.37976 2.35319 2.32648 -0.000662 -0.008815 -0.007700 8.22236 4.76010 2.33322 -0.001832 -0.003062 -0.011141 6.83484 7.15698 2.33648 -0.005114 -0.004998 -0.006613 5.45163 4.75795 2.32628 -0.007205 -0.009238 -0.021713 15.15452 7.15666 2.33311 -0.001722 -0.005163 -0.001363 9.61054 2.35502 2.32853 0.001221 -0.011212 0.002812 13.76513 9.55884 2.33145 -0.000518 -0.009582 0.004581 6.83768 2.35723 2.33038 -0.003843 -0.004720 -0.007915 16.53893 9.54771 2.34470 -0.001383 -0.007858 0.009321 5.45612 3.14712 4.57825 -0.012886 -0.016677 -0.007117 4.05838 5.54725 4.56687 -0.003485 -0.010413 -0.001690 2.66528 3.14558 4.56843 -0.006242 -0.008017 -0.009925 12.37134 5.54735 4.57487 0.006113 -0.007028 0.003491 6.84074 0.75450 4.58789 0.001023 -0.007367 0.012315 10.99342 7.95143 4.58472 -0.003910 -0.004893 0.011507 4.06314 0.75188 4.58324 -0.001919 -0.000787 0.005890 13.76488 7.95945 4.58276 -0.000260 -0.011055 0.014663 9.60727 5.54761 4.59002 0.008045 -0.008674 -0.015992 8.23369 3.14926 4.58864 -0.001713 -0.010001 -0.004234 6.83615 5.54727 4.58664 -0.020557 -0.004634 -0.007132 10.98773 3.14841 4.59223 0.000779 -0.017335 0.017431 8.22254 7.95599 4.58399 -0.001619 0.004344 -0.000023 1.28808 0.74674 4.58666 -0.008512 -0.004368 0.015183 5.45109 7.93553 4.61958 -0.001452 -0.029864 0.035568 9.61047 0.74976 4.59164 -0.002830 -0.015673 0.022966 6.84915 3.91676 6.87468 0.006987 0.001388 0.020528 5.45005 1.53301 6.88686 -0.009762 -0.002179 -0.023250 4.03461 3.90539 6.82272 0.001902 -0.011981 -0.026368 8.22350 1.54051 6.90186 -0.007935 -0.011867 -0.006487 5.44576 6.32295 6.88105 -0.032452 -0.037817 0.087465 15.14126 8.75190 6.89685 -0.001372 -0.022035 -0.003716 13.73615 6.35118 6.84460 0.002353 -0.020676 -0.017371 12.37286 8.75016 6.88667 0.001045 -0.015878 -0.002939 2.66872 1.53106 6.88381 -0.005841 0.003610 -0.015699 12.36430 3.94144 6.88619 -0.001165 -0.011353 -0.029336 10.98886 1.54279 6.89273 -0.005169 -0.009646 0.006306 9.60793 3.93858 6.91978 -0.030203 0.003077 0.029691 9.60654 8.74236 6.88566 -0.005110 0.000445 -0.007519 8.23144 6.34826 6.86777 -0.019847 -0.077120 0.082306 6.84094 8.75034 6.89463 -0.013880 -0.015606 0.001118 10.98600 6.34363 6.88868 0.009812 -0.000576 -0.016428 8.51287 3.30226 9.48376 0.089501 -0.453289 0.797327 8.12028 5.36657 8.94105 -0.210065 0.393485 0.834905 5.49588 4.85040 9.56363 -0.128906 0.206147 0.175446 4.89090 6.30536 9.55810 -0.102529 -0.492584 -0.087182 8.01925 5.67606 9.93919 0.649356 0.556786 -2.101359 4.87012 5.45232 9.05928 0.197608 0.715861 0.425048 8.53044 3.30569 10.50396 0.327436 -0.374162 -1.925574 6.32403 4.33100 11.07649 -0.779891 -0.327930 -0.673751 7.76104 4.59635 11.03610 0.100378 0.197565 2.658642 ----------------------------------------------------------------------------------- total drift: -0.000311 0.000027 -0.005871 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.0665673355 eV energy without entropy= -455.0659493530 energy(sigma->0) = -455.06636134 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.203 7.792 6 0.376 0.213 7.203 7.792 7 0.375 0.214 7.203 7.792 8 0.374 0.213 7.203 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 0.376 0.213 7.203 7.792 13 0.375 0.214 7.202 7.791 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.214 7.203 7.791 17 0.365 0.273 7.197 7.836 18 0.366 0.273 7.196 7.835 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.199 7.838 21 0.365 0.273 7.197 7.836 22 0.365 0.273 7.198 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 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.834 30 0.366 0.274 7.196 7.836 31 0.366 0.274 7.197 7.836 32 0.365 0.273 7.198 7.836 33 0.366 0.274 7.198 7.838 34 0.366 0.274 7.200 7.841 35 0.367 0.275 7.196 7.838 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.835 40 0.366 0.273 7.197 7.836 41 0.365 0.273 7.199 7.837 42 0.366 0.273 7.199 7.837 43 0.366 0.274 7.198 7.838 44 0.365 0.273 7.199 7.838 45 0.365 0.272 7.201 7.839 46 0.365 0.273 7.197 7.836 47 0.366 0.275 7.189 7.829 48 0.365 0.273 7.198 7.837 49 0.375 0.216 7.218 7.809 50 0.375 0.215 7.203 7.793 51 0.371 0.213 7.215 7.800 52 0.377 0.217 7.201 7.795 53 0.356 0.224 7.191 7.771 54 0.374 0.212 7.208 7.794 55 0.375 0.213 7.211 7.799 56 0.376 0.215 7.201 7.792 57 0.376 0.215 7.201 7.793 58 0.375 0.214 7.204 7.793 59 0.376 0.215 7.201 7.792 60 0.376 0.218 7.206 7.800 61 0.376 0.215 7.201 7.793 62 0.380 0.223 7.213 7.815 63 0.374 0.212 7.207 7.793 64 0.375 0.215 7.202 7.792 65 1.105 0.581 0.316 2.002 66 1.069 0.588 0.291 1.947 67 1.122 0.655 0.332 2.110 68 1.156 0.603 0.340 2.098 69 0.150 0.636 0.000 0.787 70 0.148 0.638 0.000 0.785 71 0.151 0.633 0.000 0.784 72 0.153 0.630 0.000 0.783 73 0.511 0.685 0.115 1.311 -------------------------------------------------- tot 29.25 21.27 462.24 512.75 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): 5914.972 User time (sec): 4728.496 System time (sec): 1186.476 Elapsed time (sec): 5926.499 Maximum memory used (kb): 206696. Average memory used (kb): N/A Minor page faults: 586461 Major page faults: 7 Voluntary context switches: 3858