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 06:15:28 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 1 2.77 8 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 2 2.77 4 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 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 12 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 19 2.77 30 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 17 2.77 37 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 2.76 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 32 2.78 18 2.78 6 2.79 8 2.80 5 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 7 2.80 3 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 0.245 0.080- 33 2.75 37 2.77 30 2.77 42 2.77 27 2.77 21 2.77 22 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 20 2.75 27 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 55 2.77 20 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 0.578 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 2.76 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 48 2.77 37 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 36 2.76 42 2.76 18 2.76 44 2.77 43 2.77 38 2.77 62 2.78 45 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 32 2.79 63 2.79 54 2.79 48 0.828 0.078 0.158- 32 2.76 46 2.76 40 2.77 44 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 2.81 50 0.412 0.160 0.237- 56 2.75 51 2.76 49 2.76 61 2.76 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 2.81 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 48 2.81 37 2.81 42 2.82 53 0.162 0.658 0.237- 68 2.74 47 2.78 49 2.79 62 2.79 43 2.79 55 2.80 54 2.80 51 2.80 63 2.80 34 2.81 54 0.910 0.911 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 0.410 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 2.76 63 2.77 56 2.77 57 2.77 64 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 63 2.78 60 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 46 2.81 45 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 0.595 0.345 0.327- 71 1.01 66 2.16 66 0.453 0.559 0.308- 69 1.04 65 2.16 62 2.30 67 0.243 0.505 0.329- 70 1.00 68 1.58 68 0.112 0.657 0.329- 70 0.99 67 1.58 53 2.74 69 0.428 0.591 0.342- 66 1.04 70 0.155 0.568 0.312- 68 0.99 67 1.00 71 0.598 0.344 0.362- 65 1.01 72 0.344 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) 0.660245450 0.662640960 0.001053600 0.410390580 0.912776900 0.000874510 0.410456600 0.662765050 0.001230870 0.160341550 0.912671700 0.001333710 0.910228880 0.412575000 0.001114010 0.910596460 0.162467550 0.001223980 0.660417570 0.412719960 0.001153540 0.160350010 0.162601640 0.000832490 0.910451760 0.912706620 0.001482460 0.910122820 0.662826660 0.001055670 0.660200890 0.912728700 0.001111040 0.160479990 0.662678270 0.001185070 0.660405750 0.162594730 0.001154720 0.410600420 0.412594610 0.001301000 0.410457780 0.162492900 0.001127250 0.160453040 0.412528330 0.001050760 0.743720770 0.745659470 0.080015440 0.743603760 0.495475440 0.080213740 0.493656950 0.745906660 0.080095080 0.993735060 0.495644300 0.079756660 0.493866300 0.995506060 0.080155870 0.244002820 0.245385810 0.079902220 0.244137630 0.995523460 0.079985370 0.994092250 0.245057760 0.080063380 0.493786190 0.495761690 0.080300180 0.243805170 0.745400790 0.080418640 0.243974760 0.495536460 0.080046140 0.994220370 0.745371830 0.080300640 0.744237370 0.245258270 0.080149510 0.743811990 0.995556180 0.080250200 0.494028960 0.245496540 0.080202830 0.994590730 0.994384010 0.080713550 0.328261830 0.327730060 0.157552450 0.077198990 0.577722610 0.157152540 0.076588460 0.327586520 0.157217750 0.826990240 0.577751480 0.157457280 0.577749640 0.078575790 0.157918430 0.577520330 0.828150510 0.157804060 0.327342870 0.078318090 0.157754240 0.827076840 0.828982650 0.157737730 0.577712510 0.577772860 0.157973660 0.578724540 0.327967550 0.157936070 0.327739850 0.577712930 0.157833790 0.827135030 0.327872670 0.158068980 0.327331440 0.828670660 0.157765130 0.077330530 0.077743470 0.157884120 0.078450270 0.826478440 0.159008120 0.827827660 0.078064370 0.158061040 0.413808570 0.407904350 0.236583690 0.411746130 0.159651190 0.237049820 0.160533580 0.406758670 0.234796950 0.661553850 0.160424000 0.237568490 0.161970560 0.658485490 0.236848130 0.909976680 0.911466630 0.237413070 0.908251040 0.661455830 0.235568470 0.660352900 0.911317530 0.237050310 0.160980070 0.159453550 0.236941620 0.909977550 0.410496220 0.237018130 0.910837730 0.160670800 0.237269730 0.661517860 0.410209690 0.238178250 0.411233200 0.910546640 0.237013920 0.411873890 0.661206600 0.236336700 0.161351430 0.911342970 0.237338560 0.660569990 0.660705120 0.237115810 0.594806040 0.344781460 0.326730030 0.452990080 0.558685680 0.307743110 0.242961590 0.505280190 0.329381860 0.112178620 0.656757170 0.329262920 0.427853720 0.590750680 0.341920040 0.155377330 0.567678750 0.311868510 0.597541450 0.344116770 0.361511420 0.344330850 0.451181630 0.381480870 0.461137850 0.478596830 0.379811410 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) 0.66024545 0.66264096 0.00105360 0.41039058 0.91277690 0.00087451 0.41045660 0.66276505 0.00123087 0.16034155 0.91267170 0.00133371 0.91022888 0.41257500 0.00111401 0.91059646 0.16246755 0.00122398 0.66041757 0.41271996 0.00115354 0.16035001 0.16260164 0.00083249 0.91045176 0.91270662 0.00148246 0.91012282 0.66282666 0.00105567 0.66020089 0.91272870 0.00111104 0.16047999 0.66267827 0.00118507 0.66040575 0.16259473 0.00115472 0.41060042 0.41259461 0.00130100 0.41045778 0.16249290 0.00112725 0.16045304 0.41252833 0.00105076 0.74372077 0.74565947 0.08001544 0.74360376 0.49547544 0.08021374 0.49365695 0.74590666 0.08009508 0.99373506 0.49564430 0.07975666 0.49386630 0.99550606 0.08015587 0.24400282 0.24538581 0.07990222 0.24413763 0.99552346 0.07998537 0.99409225 0.24505776 0.08006338 0.49378619 0.49576169 0.08030018 0.24380517 0.74540079 0.08041864 0.24397476 0.49553646 0.08004614 0.99422037 0.74537183 0.08030064 0.74423737 0.24525827 0.08014951 0.74381199 0.99555618 0.08025020 0.49402896 0.24549654 0.08020283 0.99459073 0.99438401 0.08071355 0.32826183 0.32773006 0.15755245 0.07719899 0.57772261 0.15715254 0.07658846 0.32758652 0.15721775 0.82699024 0.57775148 0.15745728 0.57774964 0.07857579 0.15791843 0.57752033 0.82815051 0.15780406 0.32734287 0.07831809 0.15775424 0.82707684 0.82898265 0.15773773 0.57771251 0.57777286 0.15797366 0.57872454 0.32796755 0.15793607 0.32773985 0.57771293 0.15783379 0.82713503 0.32787267 0.15806898 0.32733144 0.82867066 0.15776513 0.07733053 0.07774347 0.15788412 0.07845027 0.82647844 0.15900812 0.82782766 0.07806437 0.15806104 0.41380857 0.40790435 0.23658369 0.41174613 0.15965119 0.23704982 0.16053358 0.40675867 0.23479695 0.66155385 0.16042400 0.23756849 0.16197056 0.65848549 0.23684813 0.90997668 0.91146663 0.23741307 0.90825104 0.66145583 0.23556847 0.66035290 0.91131753 0.23705031 0.16098007 0.15945355 0.23694162 0.90997755 0.41049622 0.23701813 0.91083773 0.16067080 0.23726973 0.66151786 0.41020969 0.23817825 0.41123320 0.91054664 0.23701392 0.41187389 0.66120660 0.23633670 0.16135143 0.91134297 0.23733856 0.66056999 0.66070512 0.23711581 0.59480604 0.34478146 0.32673003 0.45299008 0.55868568 0.30774311 0.24296159 0.50528019 0.32938186 0.11217862 0.65675717 0.32926292 0.42785372 0.59075068 0.34192004 0.15537733 0.56767875 0.31186851 0.59754145 0.34411677 0.36151142 0.34433085 0.45118163 0.38148087 0.46113785 0.47859683 0.37981141 position of ions in cartesian coordinates (Angst): 10.99339077 6.36237116 0.03060962 9.60989094 8.76406044 0.02540663 8.22469497 6.36356261 0.03575974 6.83703949 8.76305036 0.03874749 12.37870386 3.96135379 0.03236468 10.99632130 1.55993806 0.03555957 9.60987474 3.96274563 0.03351312 2.67915821 1.56122553 0.02418584 15.15362901 8.76338564 0.04306904 13.76478528 6.36415416 0.03066976 12.37924535 8.76359764 0.03227839 5.45274855 6.36272939 0.03442914 8.22318725 1.56115918 0.03354740 6.83948243 3.96154208 0.03779719 5.45147493 1.56018146 0.03274933 4.06575634 3.96090569 0.03052711 12.37908206 7.15947639 2.32464157 10.99090239 4.75732537 2.33040267 9.60802010 7.16184979 2.32695531 13.76501884 4.75894668 2.31712339 10.99398267 9.55838746 2.32872140 4.06551826 2.35608074 2.32135226 8.22536265 9.55855453 2.32376797 12.37986528 2.35293095 2.32603435 8.22278710 4.76007381 2.33291396 6.83513445 7.15699266 2.33635551 5.45190452 4.75791125 2.32553348 15.15475124 7.15671460 2.33292732 9.61086105 2.35485616 2.32853663 13.76538306 9.55886869 2.33146192 6.83814658 2.35714391 2.33008570 16.53924369 9.54761406 2.34492335 5.45616052 3.14671203 4.57727878 4.05847317 5.54702455 4.56566043 2.66508765 3.14533383 4.56755493 12.37149287 5.54730174 4.57451386 6.84103263 0.75444829 4.58791138 10.99371948 7.95151709 4.58458865 4.06336958 0.75197398 4.58314126 13.76514016 7.95950691 4.58266161 9.60789444 5.54750702 4.58951594 8.23433173 3.14899230 4.58842386 6.83614066 5.54693160 4.58545238 10.98790772 3.14808131 4.59228522 8.22278402 7.95651133 4.58345764 1.28832271 0.74645674 4.58691459 5.45131123 7.93546265 4.61956950 9.61078728 0.74953787 4.59205454 6.84905065 3.91650838 6.87332696 5.45000587 1.53289668 6.88686917 4.03466546 3.90550809 6.82141786 8.22388279 1.54031684 6.90193778 5.44603189 6.32247226 6.88100958 15.14148802 8.75147983 6.89742245 13.73643392 6.35099209 6.84383237 12.37310792 8.75004824 6.88688340 2.66869235 1.53099903 6.88372569 12.36439378 3.94139431 6.88594849 10.98903605 1.54268650 6.89325808 9.60815799 3.93864318 6.91965278 9.60686965 8.74264652 6.88582618 8.23176913 6.34859910 6.86615131 6.84087019 8.75029251 6.89525776 10.98625768 6.34378412 6.88878633 8.50583275 3.31043167 9.49229562 8.11930068 5.36424078 8.94067979 5.49468548 4.85146603 9.56933768 4.88441284 6.30587774 9.56588219 8.01836710 5.67211403 9.93360206 4.86955089 5.45058806 9.06053261 8.53247529 3.30404962 10.50277892 6.31866359 4.33203675 11.08293962 7.76566573 4.59526478 11.03443777 -------------------------------------------------------------------------------------------------------- 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 4599 (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) : 0.4229571E+04 (-0.2539401E+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] -14317.295147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010786 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66312332 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -405381.10147634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.38706409 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00430381 eigenvalues EBANDS = 2472.05113122 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4229.57098318 eV energy without entropy = 4229.56667936 energy(sigma->0) = 4229.56954857 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11056 total energy-change (2. order) :-0.4335105E+04 (-0.3932998E+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] -14317.295147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010786 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66312332 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -405381.10147634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.38706409 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00064627 eigenvalues EBANDS = -1863.04938869 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.53448682 eV energy without entropy = -105.53384055 energy(sigma->0) = -105.53427140 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10232 total energy-change (2. order) :-0.3209393E+03 (-0.3006374E+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] -14317.295147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010786 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66312332 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -405381.10147634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.38706409 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00543701 eigenvalues EBANDS = -2183.99474293 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.47375778 eV energy without entropy = -426.47919479 energy(sigma->0) = -426.47557012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.8431632E+01 (-0.8332375E+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] -14317.295147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010786 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66312332 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -405381.10147634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.38706409 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00996246 eigenvalues EBANDS = -2192.43090002 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.90538941 eV energy without entropy = -434.91535187 energy(sigma->0) = -434.90871023 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11320 total energy-change (2. order) :-0.2901375E+00 (-0.2889838E+00) number of electron 674.0000010 magnetization 69.7854508 augmentation part 188.6927759 magnetization 54.6316658 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14317.295147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010786 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10058E+02 rms(broyden)= 0.10058E+02 rms(prec ) = 0.10124E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66312332 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -405381.10147634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.38706409 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01004966 eigenvalues EBANDS = -2192.72112474 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.19552694 eV energy without entropy = -435.20557659 energy(sigma->0) = -435.19887682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9710 total energy-change (2. order) : 0.5700447E+02 (-0.1135436E+02) number of electron 674.0000010 magnetization 66.4502657 augmentation part 198.5487872 magnetization 48.0603924 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.168678 electrons x Angstroem Tr[quadrupol] -14307.567660 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000832 eV added-field ion interaction 0.402067 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68399E+01 rms(broyden)= 0.68397E+01 rms(prec ) = 0.70438E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0667 1.0667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.05357201 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404638.71192921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.63444878 PAW double counting = 52177.36586079 -50468.54901590 entropy T*S EENTRO = 0.00074908 eigenvalues EBANDS = -2796.69965257 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.19105365 eV energy without entropy = -378.19180273 energy(sigma->0) = -378.19130335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10072 total energy-change (2. order) :-0.1407725E+03 (-0.1797975E+02) number of electron 674.0000010 magnetization 63.5174693 augmentation part 194.1736804 magnetization 52.6999884 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.891585 electrons x Angstroem Tr[quadrupol] -14328.999798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.104679 eV added-field ion interaction -38.371669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93858E+01 rms(broyden)= 0.93856E+01 rms(prec ) = 0.10719E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8682 1.3963 0.3402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.17598930 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -405438.83784814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.55389159 PAW double counting = 57463.47755409 -55800.76145237 entropy T*S EENTRO = 0.00934468 eigenvalues EBANDS = -2038.29599596 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -518.96360345 eV energy without entropy = -518.97294813 energy(sigma->0) = -518.96671834 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10079 total energy-change (2. order) : 0.8855576E+02 (-0.7375372E+01) number of electron 674.0000011 magnetization 62.0537945 augmentation part 199.8003548 magnetization 49.1478499 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 1.594909 electrons x Angstroem Tr[quadrupol] -14320.962089 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.074418 eV added-field ion interaction 13.318938 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59286E+01 rms(broyden)= 0.59284E+01 rms(prec ) = 0.74323E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8288 1.7000 0.5144 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.89685700 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404941.52247952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.85464666 PAW double counting = 60610.03681939 -58980.76321771 entropy T*S EENTRO = 0.00555394 eigenvalues EBANDS = -2469.63093254 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.40783942 eV energy without entropy = -430.41339335 energy(sigma->0) = -430.40969073 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10189 total energy-change (2. order) :-0.3814261E+02 (-0.4635459E+01) number of electron 674.0000010 magnetization 59.7959466 augmentation part 199.3157626 magnetization 47.2422173 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -2.446824 electrons x Angstroem Tr[quadrupol] -14312.639657 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.175152 eV added-field ion interaction -20.433210 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74870E+01 rms(broyden)= 0.74867E+01 rms(prec ) = 0.10457E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8252 2.1406 0.7263 0.3073 0.1264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.04397609 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404723.54896897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.60996949 PAW double counting = 61489.54848412 -59868.15679594 entropy T*S EENTRO = 0.01047240 eigenvalues EBANDS = -2683.77249703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -468.55044646 eV energy without entropy = -468.56091886 energy(sigma->0) = -468.55393726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10547 total energy-change (2. order) : 0.6854661E+02 (-0.4817983E+01) number of electron 674.0000011 magnetization 57.8913736 augmentation part 201.4793121 magnetization 39.2425269 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 1.294616 electrons x Angstroem Tr[quadrupol] -14320.376093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.049033 eV added-field ion interaction 10.811219 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47236E+01 rms(broyden)= 0.47233E+01 rms(prec ) = 0.55502E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7504 2.3100 0.7534 0.2950 0.2884 0.1055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.41452324 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404884.75272734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.15427015 PAW double counting = 62539.00181231 -60926.81614123 entropy T*S EENTRO = 0.00829604 eigenvalues EBANDS = -2478.72878421 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.00383766 eV energy without entropy = -400.01213370 energy(sigma->0) = -400.00660301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9601 total energy-change (2. order) : 0.2391897E+02 (-0.8271771E+00) number of electron 674.0000010 magnetization 57.0294958 augmentation part 201.4816008 magnetization 41.2513462 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.293344 electrons x Angstroem Tr[quadrupol] -14320.656969 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002517 eV added-field ion interaction 2.449686 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24709E+01 rms(broyden)= 0.24709E+01 rms(prec ) = 0.26861E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7064 2.0209 0.7597 0.7597 0.2954 0.2954 0.1073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.09950620 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404930.89632305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.11951055 PAW double counting = 63140.57944287 -61532.42360248 entropy T*S EENTRO = 0.01486153 eigenvalues EBANDS = -2396.29317598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.08486700 eV energy without entropy = -376.09972853 energy(sigma->0) = -376.08982084 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10219 total energy-change (2. order) : 0.1232419E+00 (-0.7094223E+00) number of electron 674.0000010 magnetization 55.9674034 augmentation part 201.2313968 magnetization 39.9261192 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.254764 electrons x Angstroem Tr[quadrupol] -14318.518845 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001899 eV added-field ion interaction -0.912981 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19447E+01 rms(broyden)= 0.19446E+01 rms(prec ) = 0.22838E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6780 1.9799 0.7852 0.7852 0.5376 0.2754 0.2754 0.1070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.73745766 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404890.35807233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.05462296 PAW double counting = 62349.81079665 -60731.23232757 entropy T*S EENTRO = -0.00717054 eigenvalues EBANDS = -2443.68184526 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.96162506 eV energy without entropy = -375.95445452 energy(sigma->0) = -375.95923488 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10036 total energy-change (2. order) :-0.9671101E+00 (-0.2392528E+00) number of electron 674.0000010 magnetization 54.3863219 augmentation part 200.9844725 magnetization 38.5346625 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.095591 electrons x Angstroem Tr[quadrupol] -14318.763588 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000267 eV added-field ion interaction 0.513064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13372E+01 rms(broyden)= 0.13372E+01 rms(prec ) = 0.14276E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6734 2.0269 0.8681 0.8681 0.7191 0.2891 0.2891 0.1070 0.2198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.16513459 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404911.67892657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.74451104 PAW double counting = 62350.92053144 -60731.43107650 entropy T*S EENTRO = -0.00727424 eigenvalues EBANDS = -2423.35654825 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.92873512 eV energy without entropy = -376.92146088 energy(sigma->0) = -376.92631037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10217 total energy-change (2. order) :-0.3292665E+01 (-0.1219074E+00) number of electron 674.0000010 magnetization 52.1958464 augmentation part 200.7821916 magnetization 35.6292113 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.111686 electrons x Angstroem Tr[quadrupol] -14319.705190 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000365 eV added-field ion interaction -1.265910 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12155E+01 rms(broyden)= 0.12154E+01 rms(prec ) = 0.13780E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6554 2.0254 0.9877 0.9877 0.6640 0.1070 0.3365 0.2824 0.2824 0.2258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.38606230 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404954.42169930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.05600057 PAW double counting = 62500.22677522 -60881.45662193 entropy T*S EENTRO = -0.00367566 eigenvalues EBANDS = -2378.72315503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.22140047 eV energy without entropy = -380.21772481 energy(sigma->0) = -380.22017525 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10770 total energy-change (2. order) :-0.5507070E+01 (-0.1586090E+00) number of electron 674.0000010 magnetization 49.7397691 augmentation part 200.5330033 magnetization 33.5496294 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.179851 electrons x Angstroem Tr[quadrupol] -14320.481543 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000946 eV added-field ion interaction -3.111745 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12571E+01 rms(broyden)= 0.12571E+01 rms(prec ) = 0.15550E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7003 1.9717 1.2068 1.2068 0.6771 0.5301 0.5301 0.2823 0.2823 0.1070 0.2085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.53964601 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404995.92767244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60415179 PAW double counting = 62449.11414622 -60828.54542320 entropy T*S EENTRO = -0.00163762 eigenvalues EBANDS = -2340.22659453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.72847040 eV energy without entropy = -385.72683279 energy(sigma->0) = -385.72792453 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11271 total energy-change (2. order) :-0.4521214E+01 (-0.2134309E+00) number of electron 674.0000010 magnetization 46.8209180 augmentation part 200.2002103 magnetization 31.5648729 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -0.080696 electrons x Angstroem Tr[quadrupol] -14321.161470 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000191 eV added-field ion interaction -1.636952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91146E+00 rms(broyden)= 0.91143E+00 rms(prec ) = 0.10397E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7280 1.7335 1.5376 1.5376 0.9301 0.5680 0.5680 0.2836 0.2836 0.1070 0.2557 0.2037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.01519490 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -405023.51098007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.81362101 PAW double counting = 62302.54340689 -60679.40792763 entropy T*S EENTRO = 0.00589300 eigenvalues EBANDS = -2318.42380589 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.24968443 eV energy without entropy = -390.25557743 energy(sigma->0) = -390.25164876 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10821 total energy-change (2. order) :-0.4556961E+01 (-0.1119972E+00) number of electron 674.0000010 magnetization 45.4825214 augmentation part 200.0754238 magnetization 30.8434098 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.032596 electrons x Angstroem Tr[quadrupol] -14321.762798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction 0.369460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66786E+00 rms(broyden)= 0.66783E+00 rms(prec ) = 0.67951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7097 1.7687 1.7687 1.3898 0.9207 0.5350 0.5350 0.4727 0.1070 0.2823 0.2823 0.2520 0.2023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.02176673 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -405043.54164155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.49106019 PAW double counting = 62228.28200027 -60603.86966808 entropy T*S EENTRO = 0.00098518 eigenvalues EBANDS = -2302.90606158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.80664548 eV energy without entropy = -394.80763066 energy(sigma->0) = -394.80697387 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10172 total energy-change (2. order) :-0.1648418E+01 (-0.2733886E-01) number of electron 674.0000010 magnetization 42.2082071 augmentation part 200.0615311 magnetization 27.9107987 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.049613 electrons x Angstroem Tr[quadrupol] -14321.896475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction 0.266286 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62328E+00 rms(broyden)= 0.62327E+00 rms(prec ) = 0.63606E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7391 2.0692 2.0692 1.0429 0.7182 0.7182 0.7785 0.7785 0.1070 0.2826 0.2826 0.3152 0.2433 0.2027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.91855193 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -405045.99179870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.29394031 PAW double counting = 62227.70340667 -60603.36141513 entropy T*S EENTRO = -0.00325251 eigenvalues EBANDS = -2300.72940991 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.45506397 eV energy without entropy = -396.45181146 energy(sigma->0) = -396.45397980 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11549 total energy-change (2. order) :-0.2971449E+01 (-0.8226353E-01) number of electron 674.0000010 magnetization 39.1623882 augmentation part 200.1222800 magnetization 26.0664776 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.056050 electrons x Angstroem Tr[quadrupol] -14321.953673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000092 eV added-field ion interaction 0.133603 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62506E+00 rms(broyden)= 0.62505E+00 rms(prec ) = 0.64307E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7588 2.4597 2.1576 0.9842 0.9842 0.7930 0.7407 0.7407 0.1070 0.3830 0.2828 0.2828 0.2753 0.2022 0.2301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.78584906 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -405041.89691073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.37318198 PAW double counting = 62212.96863873 -60588.83793779 entropy T*S EENTRO = -0.01288595 eigenvalues EBANDS = -2305.52136139 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.42651272 eV energy without entropy = -399.41362677 energy(sigma->0) = -399.42221741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11668 total energy-change (2. order) :-0.2051855E+01 (-0.7430860E-01) number of electron 674.0000010 magnetization 36.8150538 augmentation part 200.1688804 magnetization 24.9158153 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.025536 electrons x Angstroem Tr[quadrupol] -14321.986545 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 0.822778 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55321E+00 rms(broyden)= 0.55320E+00 rms(prec ) = 0.56385E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7465 2.6253 2.1666 1.0794 1.0794 0.7703 0.7703 0.6293 0.1070 0.3943 0.2827 0.2827 0.3456 0.2502 0.2024 0.2120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.47509661 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -405035.71614062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.10271586 PAW double counting = 62187.07766555 -60562.95511119 entropy T*S EENTRO = -0.02018485 eigenvalues EBANDS = -2313.15732216 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.47836743 eV energy without entropy = -401.45818258 energy(sigma->0) = -401.47163915 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11267 total energy-change (2. order) :-0.1962247E+01 (-0.4066901E-01) number of electron 674.0000010 magnetization 33.2749826 augmentation part 200.1670043 magnetization 22.3926573 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.014455 electrons x Angstroem Tr[quadrupol] -14321.971218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000006 eV added-field ion interaction 0.552006 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51817E+00 rms(broyden)= 0.51817E+00 rms(prec ) = 0.53101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7787 2.8645 2.0914 1.1833 1.1833 0.8550 0.8550 0.6405 0.5676 0.5676 0.1070 0.2827 0.2827 0.3222 0.2482 0.2015 0.2066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.20433768 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -405029.55844559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.61888453 PAW double counting = 62164.30430937 -60540.10202487 entropy T*S EENTRO = -0.01987730 eigenvalues EBANDS = -2319.60271157 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.44061439 eV energy without entropy = -403.42073708 energy(sigma->0) = -403.43398862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12250 total energy-change (2. order) :-0.2855647E+01 (-0.7780033E-01) number of electron 674.0000010 magnetization 24.2343726 augmentation part 200.1198038 magnetization 14.5733841 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.026690 electrons x Angstroem Tr[quadrupol] -14322.019262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000021 eV added-field ion interaction 1.178470 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46281E+00 rms(broyden)= 0.46281E+00 rms(prec ) = 0.47308E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9398 4.9926 2.0156 1.5697 1.5697 0.9357 0.9357 0.7145 0.6092 0.6092 0.1070 0.3884 0.2828 0.2828 0.3091 0.2473 0.2017 0.2051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.83078722 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -405022.35989505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.30557115 PAW double counting = 62153.25979641 -60529.26761633 entropy T*S EENTRO = -0.00670560 eigenvalues EBANDS = -2327.77311281 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.29626164 eV energy without entropy = -406.28955604 energy(sigma->0) = -406.29402644 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14459 total energy-change (2. order) :-0.4393058E+01 (-0.3058642E+00) number of electron 674.0000010 magnetization 22.1821124 augmentation part 200.0531882 magnetization 16.5785597 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.097826 electrons x Angstroem Tr[quadrupol] -14322.056684 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000280 eV added-field ion interaction 3.151954 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59258E+00 rms(broyden)= 0.59255E+00 rms(prec ) = 0.63087E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9473 5.6437 2.0844 1.6323 1.6323 0.9486 0.9486 0.7097 0.6117 0.6117 0.4247 0.1070 0.2827 0.2827 0.3165 0.2471 0.2017 0.2060 0.1600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.80401181 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404996.80331264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.68084539 PAW double counting = 62101.50037912 -60478.14219307 entropy T*S EENTRO = -0.02755170 eigenvalues EBANDS = -2355.41641169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.68931942 eV energy without entropy = -410.66176771 energy(sigma->0) = -410.68013552 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11018 total energy-change (2. order) :-0.1686523E+01 (-0.1837916E-01) number of electron 674.0000010 magnetization 22.2392307 augmentation part 200.0219133 magnetization 17.6653933 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.096104 electrons x Angstroem Tr[quadrupol] -14321.915487 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000270 eV added-field ion interaction 3.383212 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55256E+00 rms(broyden)= 0.55255E+00 rms(prec ) = 0.57345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9019 5.6063 2.0636 1.6172 1.6172 0.9463 0.9463 0.7163 0.6101 0.6101 0.4310 0.1070 0.2827 0.2827 0.3175 0.2473 0.2081 0.2018 0.1898 0.1351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.03527917 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404987.01762408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.02088306 PAW double counting = 62068.13777519 -60444.85728476 entropy T*S EENTRO = -0.02366295 eigenvalues EBANDS = -2365.38612160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.37584261 eV energy without entropy = -412.35217966 energy(sigma->0) = -412.36795496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10728 total energy-change (2. order) :-0.3847436E+00 (-0.1643652E-02) number of electron 674.0000010 magnetization 22.7727446 augmentation part 200.0257145 magnetization 18.1660627 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.096553 electrons x Angstroem Tr[quadrupol] -14321.909061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000273 eV added-field ion interaction 3.399005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55300E+00 rms(broyden)= 0.55300E+00 rms(prec ) = 0.57466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8828 5.6668 2.1033 1.5946 1.5946 0.9424 0.9424 0.7383 0.6053 0.6053 0.4332 0.4375 0.2827 0.2827 0.3188 0.1070 0.2471 0.2075 0.2017 0.1726 0.1726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.05107031 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404987.42802948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.63408352 PAW double counting = 62069.38552570 -60446.10999223 entropy T*S EENTRO = -0.02394635 eigenvalues EBANDS = -2364.98421103 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.76058619 eV energy without entropy = -412.73663984 energy(sigma->0) = -412.75260408 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10292 total energy-change (2. order) : 0.1046332E+00 (-0.1257571E-02) number of electron 674.0000010 magnetization 21.3856608 augmentation part 200.0188058 magnetization 16.4946895 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.106765 electrons x Angstroem Tr[quadrupol] -14322.009914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000333 eV added-field ion interaction 3.758503 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55909E+00 rms(broyden)= 0.55909E+00 rms(prec ) = 0.58876E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8851 5.8427 2.0759 1.6014 1.6014 0.9423 0.9423 0.5549 0.5549 0.7462 0.6062 0.6062 0.4473 0.1070 0.2827 0.2827 0.3201 0.2473 0.2143 0.2018 0.2042 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.41050760 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404991.71684512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.76231701 PAW double counting = 62056.56717786 -60433.11874353 entropy T*S EENTRO = -0.02590054 eigenvalues EBANDS = -2361.24937970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.65595304 eV energy without entropy = -412.63005250 energy(sigma->0) = -412.64731953 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11390 total energy-change (2. order) :-0.3516427E-01 (-0.3069125E-02) number of electron 674.0000010 magnetization 21.2450346 augmentation part 200.0401976 magnetization 17.0118260 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.109882 electrons x Angstroem Tr[quadrupol] -14321.865627 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000353 eV added-field ion interaction 3.868259 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57417E+00 rms(broyden)= 0.57417E+00 rms(prec ) = 0.61031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8642 5.7425 2.0709 1.5936 1.5936 0.8063 0.9403 0.9403 0.7432 0.6072 0.6072 0.4166 0.4166 0.4505 0.1070 0.2827 0.2827 0.3210 0.2480 0.2351 0.2020 0.2020 0.2020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.52024388 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404983.38420939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.72613396 PAW double counting = 62063.07621010 -60439.75751839 entropy T*S EENTRO = -0.01962198 eigenvalues EBANDS = -2369.56726885 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.69111731 eV energy without entropy = -412.67149533 energy(sigma->0) = -412.68457665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10581 total energy-change (2. order) : 0.3012047E-01 (-0.2089770E-03) number of electron 674.0000010 magnetization 22.1393613 augmentation part 200.0436516 magnetization 17.9709884 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.110457 electrons x Angstroem Tr[quadrupol] -14321.850221 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000357 eV added-field ion interaction 3.888472 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57408E+00 rms(broyden)= 0.57408E+00 rms(prec ) = 0.61075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9029 5.8306 1.8919 2.0003 1.6010 1.6010 0.9382 0.9382 0.7340 0.6129 0.6129 0.6114 0.6114 0.4588 0.1070 0.2827 0.2827 0.3217 0.2469 0.2451 0.2451 0.2040 0.2013 0.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.54045290 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404982.60121590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.75443670 PAW double counting = 62062.40205007 -60439.08964349 entropy T*S EENTRO = -0.01891944 eigenvalues EBANDS = -2370.36307104 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.66099684 eV energy without entropy = -412.64207740 energy(sigma->0) = -412.65469036 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11383 total energy-change (2. order) : 0.6628844E-01 (-0.7684163E-03) number of electron 674.0000010 magnetization 24.6789242 augmentation part 200.0648794 magnetization 19.9760681 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.105900 electrons x Angstroem Tr[quadrupol] -14321.902641 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000328 eV added-field ion interaction 3.728069 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55856E+00 rms(broyden)= 0.55856E+00 rms(prec ) = 0.59621E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9660 5.9025 3.6552 1.8850 1.6147 1.6147 0.9336 0.9336 0.7832 0.7832 0.7465 0.6095 0.6095 0.4570 0.1070 0.3199 0.2828 0.2828 0.2906 0.2906 0.2481 0.2361 0.2026 0.1996 0.1959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.38007852 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404985.11515209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.83937057 PAW double counting = 62080.83359324 -60457.63567011 entropy T*S EENTRO = -0.02477062 eigenvalues EBANDS = -2367.58707128 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.59470840 eV energy without entropy = -412.56993779 energy(sigma->0) = -412.58645153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14891 total energy-change (2. order) : 0.1739261E+00 (-0.5321116E-02) number of electron 674.0000010 magnetization 31.7727070 augmentation part 200.1323711 magnetization 25.4011395 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.093214 electrons x Angstroem Tr[quadrupol] -14322.010122 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000254 eV added-field ion interaction 3.281481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52150E+00 rms(broyden)= 0.52149E+00 rms(prec ) = 0.57034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0778 6.7881 5.9741 1.7833 1.6258 1.6258 0.9042 0.9042 0.9007 0.9007 0.8552 0.5900 0.5900 0.4246 0.4246 0.1070 0.3862 0.2827 0.2827 0.3177 0.2528 0.2440 0.2024 0.1992 0.1992 0.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.93356474 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404990.29296757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.15777683 PAW double counting = 62128.06489001 -60505.11563137 entropy T*S EENTRO = -0.02723325 eigenvalues EBANDS = -2361.85609511 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.42078235 eV energy without entropy = -412.39354910 energy(sigma->0) = -412.41170460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17557 total energy-change (2. order) : 0.5164807E+00 (-0.2801312E-01) number of electron 674.0000010 magnetization 37.1612534 augmentation part 200.1800258 magnetization 27.6110194 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.050821 electrons x Angstroem Tr[quadrupol] -14322.213612 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000076 eV added-field ion interaction 1.940722 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55867E+00 rms(broyden)= 0.55865E+00 rms(prec ) = 0.60344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1230 8.9137 5.7889 1.7705 1.6595 1.6595 0.9130 0.9130 0.9160 0.9160 0.8202 0.5811 0.5811 0.4443 0.4131 0.4131 0.1070 0.2827 0.2827 0.3199 0.2479 0.2478 0.2478 0.2037 0.2010 0.1909 0.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.59298432 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -405004.15665495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.34224425 PAW double counting = 62197.09773240 -60574.22109298 entropy T*S EENTRO = -0.01197904 eigenvalues EBANDS = -2347.26244902 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.90430166 eV energy without entropy = -411.89232262 energy(sigma->0) = -411.90030865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15688 total energy-change (2. order) : 0.3971107E+00 (-0.1010405E-01) number of electron 674.0000010 magnetization 23.4602868 augmentation part 200.1450105 magnetization 13.0033911 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.033452 electrons x Angstroem Tr[quadrupol] -14322.447077 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000033 eV added-field ion interaction 1.277426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77277E+00 rms(broyden)= 0.77277E+00 rms(prec ) = 0.80480E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9757 7.2295 3.4353 1.9918 1.6040 1.6040 0.9613 0.8925 0.8925 0.8387 0.8387 0.8688 0.5912 0.5912 0.5014 0.5014 0.4160 0.1070 0.2827 0.2827 0.3391 0.3062 0.2545 0.2447 0.2031 0.2005 0.1939 0.1722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.92973088 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -405016.54161751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.20939085 PAW double counting = 62232.33760987 -60609.53612898 entropy T*S EENTRO = 0.00275628 eigenvalues EBANDS = -2334.62384576 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.50719101 eV energy without entropy = -411.50994729 energy(sigma->0) = -411.50810977 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17690 total energy-change (2. order) :-0.9310004E-01 (-0.6841975E-01) number of electron 674.0000010 magnetization 15.8087885 augmentation part 200.0960268 magnetization 9.3591348 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.077118 electrons x Angstroem Tr[quadrupol] -14321.602570 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000174 eV added-field ion interaction 2.944930 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50727E+00 rms(broyden)= 0.50724E+00 rms(prec ) = 0.54878E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1154 10.8463 2.2938 2.2938 2.1999 1.6980 1.6980 1.0746 1.0746 0.7368 0.7368 0.7160 0.7160 0.6316 0.6316 0.5897 0.1070 0.4075 0.2827 0.2827 0.3470 0.3018 0.3018 0.2502 0.2439 0.2030 0.2003 0.1945 0.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.59709343 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404976.19690876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.30581214 PAW double counting = 62074.52602256 -60451.06380713 entropy T*S EENTRO = -0.02663534 eigenvalues EBANDS = -2376.45678132 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.60029105 eV energy without entropy = -411.57365572 energy(sigma->0) = -411.59141261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17559 total energy-change (2. order) :-0.1103720E+01 (-0.3828233E-01) number of electron 674.0000010 magnetization 10.5675276 augmentation part 200.0714704 magnetization 7.5555207 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.134841 electrons x Angstroem Tr[quadrupol] -14320.600551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000532 eV added-field ion interaction 5.149193 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61483E+00 rms(broyden)= 0.61480E+00 rms(prec ) = 0.66892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1907 13.6566 2.3272 2.3272 2.2268 1.7466 1.7466 1.1203 1.1203 0.7136 0.7136 0.7243 0.7243 0.6383 0.6383 0.5922 0.1070 0.2827 0.2827 0.3623 0.3623 0.3382 0.3151 0.2515 0.2443 0.2024 0.2004 0.2004 0.1928 0.1721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.80099892 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404928.07108577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.88145366 PAW double counting = 61970.71480923 -60347.43381271 entropy T*S EENTRO = -0.01094527 eigenvalues EBANDS = -2426.30034246 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.70401103 eV energy without entropy = -412.69306576 energy(sigma->0) = -412.70036261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16715 total energy-change (2. order) :-0.1325993E+01 (-0.1715187E-01) number of electron 674.0000010 magnetization 5.4995413 augmentation part 200.1106538 magnetization 3.8529975 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.162183 electrons x Angstroem Tr[quadrupol] -14319.741249 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000770 eV added-field ion interaction 5.225550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41232E+00 rms(broyden)= 0.41231E+00 rms(prec ) = 0.45477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 16.9932 2.2913 2.2913 2.1513 1.7489 1.7489 1.1805 1.1805 0.6828 0.6828 0.7678 0.7678 0.5959 0.5959 0.6267 0.4688 0.4688 0.1070 0.2827 0.2827 0.3461 0.3139 0.2795 0.2522 0.2440 0.2030 0.2004 0.1942 0.1740 0.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.87711836 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404893.32420731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22596937 PAW double counting = 61937.34474822 -60314.54161468 entropy T*S EENTRO = 0.01208821 eigenvalues EBANDS = -2460.33901955 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.03000401 eV energy without entropy = -414.04209222 energy(sigma->0) = -414.03403342 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15639 total energy-change (2. order) :-0.8245836E+00 (-0.8673069E-02) number of electron 674.0000010 magnetization 4.6904482 augmentation part 200.1660157 magnetization 3.7601039 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.163081 electrons x Angstroem Tr[quadrupol] -14318.953020 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000778 eV added-field ion interaction 4.767892 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23010E+00 rms(broyden)= 0.23009E+00 rms(prec ) = 0.25691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2487 17.2256 2.3040 2.3040 2.1285 1.7298 1.7298 1.1997 1.1997 0.6804 0.6804 0.7587 0.7587 0.5778 0.5778 0.6190 0.4817 0.4817 0.1070 0.2827 0.2827 0.3337 0.3119 0.2636 0.2636 0.2463 0.2495 0.2029 0.2004 0.1947 0.1709 0.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.41945165 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404862.84129869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.12056388 PAW double counting = 61943.65984273 -60321.49740184 entropy T*S EENTRO = 0.00965083 eigenvalues EBANDS = -2489.44030956 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.85458764 eV energy without entropy = -414.86423847 energy(sigma->0) = -414.85780459 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11259 total energy-change (2. order) :-0.4279448E+00 (-0.6502671E-03) number of electron 674.0000010 magnetization 4.5327509 augmentation part 200.1771958 magnetization 3.7634620 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 0.161383 electrons x Angstroem Tr[quadrupol] -14318.691792 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000762 eV added-field ion interaction 3.273718 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19840E+00 rms(broyden)= 0.19840E+00 rms(prec ) = 0.21912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2624 17.4906 2.4038 2.4038 2.0526 1.7173 1.7173 1.2473 1.2473 0.8240 0.8240 0.7124 0.7124 0.6797 0.6797 0.6325 0.6325 0.5781 0.4065 0.4065 0.1070 0.2827 0.2827 0.3382 0.3103 0.2773 0.2514 0.2443 0.2030 0.2004 0.1944 0.1723 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.92529339 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404856.20109279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.63832080 PAW double counting = 61952.72884185 -60330.73510557 entropy T*S EENTRO = 0.00680029 eigenvalues EBANDS = -2494.36050373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.28253239 eV energy without entropy = -415.28933268 energy(sigma->0) = -415.28479916 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12054 total energy-change (2. order) :-0.4541015E+00 (-0.1034348E-02) number of electron 674.0000010 magnetization 3.9473288 augmentation part 200.1821559 magnetization 3.2799197 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.175646 electrons x Angstroem Tr[quadrupol] -14318.814736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000903 eV added-field ion interaction 9.851797 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18244E+00 rms(broyden)= 0.18243E+00 rms(prec ) = 0.20713E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3096 19.0816 2.3616 2.3616 2.0360 2.0360 1.6188 1.3762 1.3762 1.0169 1.0169 0.7035 0.7035 0.7305 0.7305 0.6168 0.6168 0.6002 0.4508 0.4508 0.1070 0.2827 0.2827 0.3533 0.3170 0.2945 0.2630 0.2505 0.2446 0.2030 0.2004 0.1944 0.1722 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.50323210 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404847.06428379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.13436149 PAW double counting = 61973.35948013 -60351.59365392 entropy T*S EENTRO = 0.00595925 eigenvalues EBANDS = -2509.79664251 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.73663389 eV energy without entropy = -415.74259314 energy(sigma->0) = -415.73862031 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14127 total energy-change (2. order) :-0.5120002E+00 (-0.2604966E-02) number of electron 674.0000010 magnetization 3.2747414 augmentation part 200.2028104 magnetization 2.7576010 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.166885 electrons x Angstroem Tr[quadrupol] -14317.910557 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000815 eV added-field ion interaction 4.879123 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13993E+00 rms(broyden)= 0.13993E+00 rms(prec ) = 0.14734E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3280 20.2427 2.3163 2.3163 2.2628 2.2628 1.3771 1.3771 1.4313 1.0930 1.0930 0.7024 0.7024 0.7731 0.7731 0.6029 0.6029 0.6276 0.5263 0.1070 0.3943 0.3943 0.2827 0.2827 0.3443 0.3091 0.2827 0.2516 0.2450 0.2387 0.2030 0.2004 0.1944 0.1722 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.53064585 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404825.61358731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.43314492 PAW double counting = 62010.47326813 -60389.23310251 entropy T*S EENTRO = 0.00284722 eigenvalues EBANDS = -2525.55676379 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.24863413 eV energy without entropy = -416.25148135 energy(sigma->0) = -416.24958320 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12502 total energy-change (2. order) :-0.1511063E+00 (-0.1058734E-02) number of electron 674.0000010 magnetization 2.6188222 augmentation part 200.2090136 magnetization 2.2217137 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.163905 electrons x Angstroem Tr[quadrupol] -14317.399070 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000786 eV added-field ion interaction 1.368754 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12089E+00 rms(broyden)= 0.12089E+00 rms(prec ) = 0.12688E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3316 21.0708 2.2773 2.2773 2.3234 2.3234 1.3832 1.3832 1.4499 1.1636 1.1636 0.8087 0.8087 0.7049 0.7049 0.6048 0.6048 0.6433 0.5488 0.4210 0.4210 0.1070 0.2827 0.2827 0.3512 0.3053 0.3053 0.2603 0.2510 0.2443 0.2030 0.2004 0.1942 0.1935 0.1722 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.02030627 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404813.92075871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.18502394 PAW double counting = 62011.79077510 -60390.67733573 entropy T*S EENTRO = 0.00132262 eigenvalues EBANDS = -2533.51398731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.39974046 eV energy without entropy = -416.40106308 energy(sigma->0) = -416.40018134 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11414 total energy-change (2. order) :-0.3415696E-01 (-0.5712010E-03) number of electron 674.0000010 magnetization 2.1881037 augmentation part 200.2118734 magnetization 1.9091753 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.191135 electrons x Angstroem Tr[quadrupol] -14317.461081 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001069 eV added-field ion interaction 7.869209 eV (added to PSCEN) Broyden mixing: rms(total) = 0.95032E-01 rms(broyden)= 0.95031E-01 rms(prec ) = 0.98110E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3284 21.6197 2.2431 2.2431 2.2992 2.2992 1.5891 1.4403 1.4403 1.1757 1.1757 0.8460 0.8460 0.7045 0.7045 0.6088 0.6088 0.6260 0.5325 0.5325 0.4544 0.1070 0.2827 0.2827 0.3685 0.3349 0.3166 0.2852 0.2572 0.2449 0.2487 0.2030 0.2004 0.1944 0.1722 0.1653 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.52047762 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404804.96623454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.09642395 PAW double counting = 62001.70992441 -60380.54513388 entropy T*S EENTRO = 0.00008019 eigenvalues EBANDS = -2548.96434855 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.43389743 eV energy without entropy = -416.43397762 energy(sigma->0) = -416.43392416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11028 total energy-change (2. order) :-0.3007320E-01 (-0.4235608E-03) number of electron 674.0000010 magnetization 1.6466805 augmentation part 200.2131778 magnetization 1.4495460 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.210289 electrons x Angstroem Tr[quadrupol] -14317.338995 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001294 eV added-field ion interaction 11.794898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.85664E-01 rms(broyden)= 0.85663E-01 rms(prec ) = 0.89753E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3262 22.1029 2.2061 2.2061 2.3652 2.0509 2.0509 1.4151 1.4151 1.0611 1.0611 0.9756 0.9756 0.6987 0.6987 0.6168 0.6168 0.6538 0.6538 0.6069 0.4305 0.4305 0.1070 0.2827 0.2827 0.3545 0.3247 0.3069 0.2788 0.2523 0.2445 0.2424 0.2030 0.2004 0.1944 0.1722 0.1661 0.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.44594227 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404795.66961251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.04041057 PAW double counting = 61995.27916531 -60373.98797826 entropy T*S EENTRO = -0.00092209 eigenvalues EBANDS = -2562.28588928 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.46397063 eV energy without entropy = -416.46304854 energy(sigma->0) = -416.46366326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11628 total energy-change (2. order) :-0.1007455E+00 (-0.6777403E-03) number of electron 674.0000010 magnetization 0.4782987 augmentation part 200.2109379 magnetization 0.3822317 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.208470 electrons x Angstroem Tr[quadrupol] -14316.960704 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001271 eV added-field ion interaction 12.314908 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73695E-01 rms(broyden)= 0.73694E-01 rms(prec ) = 0.77147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3629 23.0969 2.5160 2.5160 2.4911 2.2090 2.2090 1.2315 1.2315 1.1947 1.1947 1.1399 0.6982 0.6982 0.7931 0.7931 0.8305 0.6111 0.6111 0.6626 0.4692 0.4692 0.1070 0.2827 0.2827 0.3746 0.3598 0.3059 0.3059 0.2705 0.2514 0.2443 0.2391 0.2030 0.2004 0.1944 0.1722 0.1658 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.96597383 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404784.09493303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.92716980 PAW double counting = 61995.97514914 -60374.52133664 entropy T*S EENTRO = -0.00159470 eigenvalues EBANDS = -2574.53005794 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.56471617 eV energy without entropy = -416.56312147 energy(sigma->0) = -416.56418460 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12679 total energy-change (2. order) :-0.2101057E+00 (-0.1375994E-02) number of electron 674.0000010 magnetization 0.0434812 augmentation part 200.2146442 magnetization 0.1559236 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.199989 electrons x Angstroem Tr[quadrupol] -14316.397203 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001170 eV added-field ion interaction 11.813899 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60742E-01 rms(broyden)= 0.60740E-01 rms(prec ) = 0.72928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 23.6176 3.1403 2.4836 2.4836 2.2242 2.2242 1.2645 1.2645 1.2155 1.2155 1.2013 0.8175 0.8175 0.6994 0.6994 0.7701 0.7701 0.6122 0.6122 0.5045 0.5045 0.1070 0.4070 0.2827 0.2827 0.3571 0.3571 0.3090 0.3023 0.2701 0.2511 0.2441 0.2378 0.2030 0.2004 0.1944 0.1722 0.1658 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.46506652 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404767.70899331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.70963645 PAW double counting = 61998.78536388 -60377.14598817 entropy T*S EENTRO = -0.00144599 eigenvalues EBANDS = -2590.59337466 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77482192 eV energy without entropy = -416.77337593 energy(sigma->0) = -416.77433992 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11429 total energy-change (2. order) :-0.3545534E-01 (-0.4977302E-03) number of electron 674.0000010 magnetization 0.1941320 augmentation part 200.2191227 magnetization 0.3690336 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.199582 electrons x Angstroem Tr[quadrupol] -14316.130131 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001165 eV added-field ion interaction 11.194383 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53413E-01 rms(broyden)= 0.53412E-01 rms(prec ) = 0.57166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3841 23.7290 4.1374 2.2199 2.2199 2.2892 2.2892 1.5365 1.2898 1.2898 1.1604 1.1604 0.8853 0.8853 0.8332 0.8332 0.7003 0.7003 0.6111 0.6111 0.5652 0.5652 0.1070 0.4031 0.4031 0.2827 0.2827 0.3529 0.3163 0.3163 0.2897 0.2666 0.2510 0.2443 0.2372 0.2030 0.2004 0.1944 0.1722 0.1658 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.84555588 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404759.75028989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.66830480 PAW double counting = 62002.34071705 -60380.63988465 entropy T*S EENTRO = -0.00043056 eigenvalues EBANDS = -2597.98916325 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81027726 eV energy without entropy = -416.80984670 energy(sigma->0) = -416.81013374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11532 total energy-change (2. order) :-0.5486262E-02 (-0.5276395E-03) number of electron 674.0000010 magnetization 0.1435545 augmentation part 200.2260480 magnetization 0.2494781 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.195571 electrons x Angstroem Tr[quadrupol] -14315.881154 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001119 eV added-field ion interaction 9.802366 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57143E-01 rms(broyden)= 0.57142E-01 rms(prec ) = 0.62807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 23.7689 4.7341 2.2215 2.2215 2.4017 1.9613 1.9613 1.3094 1.3094 1.1391 1.1391 1.0013 1.0013 0.7000 0.7000 0.8008 0.8008 0.6101 0.6101 0.6343 0.5381 0.4421 0.4421 0.1070 0.2827 0.2827 0.3573 0.3573 0.3154 0.3025 0.2780 0.2587 0.2513 0.2441 0.2372 0.2030 0.2004 0.1944 0.1722 0.1658 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.45358507 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404753.42749302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.65535503 PAW double counting = 62015.76878685 -60394.12371899 entropy T*S EENTRO = -0.00054693 eigenvalues EBANDS = -2602.85664489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.81576352 eV energy without entropy = -416.81521659 energy(sigma->0) = -416.81558121 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11473 total energy-change (2. order) :-0.5588677E-01 (-0.4449557E-03) number of electron 674.0000010 magnetization -0.2358356 augmentation part 200.2335863 magnetization -0.1557273 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.183887 electrons x Angstroem Tr[quadrupol] -14315.702218 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000989 eV added-field ion interaction 8.668077 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37874E-01 rms(broyden)= 0.37873E-01 rms(prec ) = 0.39341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 24.1050 5.2154 2.2270 2.2270 2.2006 2.0800 2.0800 1.2983 1.2983 1.1922 1.1922 1.1164 1.1164 0.6999 0.6999 0.8061 0.8061 0.6838 0.6099 0.6099 0.5462 0.4765 0.4765 0.1070 0.3721 0.3721 0.3668 0.2827 0.2827 0.3093 0.3040 0.2731 0.2545 0.2510 0.2443 0.2366 0.2030 0.2004 0.1944 0.1722 0.1658 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.31942594 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404748.99495630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.58413600 PAW double counting = 62024.82707874 -60403.30745452 entropy T*S EENTRO = -0.00063218 eigenvalues EBANDS = -2606.01416134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.87165029 eV energy without entropy = -416.87101810 energy(sigma->0) = -416.87143956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11699 total energy-change (2. order) :-0.9972955E-01 (-0.4750790E-03) number of electron 674.0000010 magnetization -0.3398997 augmentation part 200.2385892 magnetization -0.2108827 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.167169 electrons x Angstroem Tr[quadrupol] -14315.516352 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000818 eV added-field ion interaction 7.381278 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35870E-01 rms(broyden)= 0.35869E-01 rms(prec ) = 0.40584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4189 24.5114 6.2487 2.2224 2.2224 2.3693 2.3693 1.7184 1.4026 1.4026 1.2915 1.2915 1.0864 1.0864 0.8208 0.8208 0.6999 0.6999 0.7203 0.6108 0.6108 0.5536 0.5536 0.4861 0.4861 0.1070 0.3783 0.3783 0.2827 0.2827 0.3315 0.3151 0.2970 0.2711 0.2515 0.2487 0.2440 0.2368 0.2030 0.2004 0.1944 0.1722 0.1658 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.03279849 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404744.55633010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.48047892 PAW double counting = 62019.92693821 -60398.41998426 entropy T*S EENTRO = -0.00040209 eigenvalues EBANDS = -2609.14979236 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.97137984 eV energy without entropy = -416.97097775 energy(sigma->0) = -416.97124581 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11891 total energy-change (2. order) :-0.7717958E-01 (-0.4851232E-03) number of electron 674.0000010 magnetization -0.1493373 augmentation part 200.2389962 magnetization -0.0240924 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.155694 electrons x Angstroem Tr[quadrupol] -14315.384052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000709 eV added-field ion interaction 6.410062 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31705E-01 rms(broyden)= 0.31704E-01 rms(prec ) = 0.33544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4536 24.4845 8.1907 2.3771 2.3771 2.2192 2.2192 1.6087 1.5988 1.5988 1.3093 1.3093 1.1001 1.1001 0.8349 0.8349 0.6999 0.6999 0.7352 0.7352 0.6112 0.6112 0.6284 0.4913 0.4913 0.4211 0.1070 0.3649 0.3649 0.2827 0.2827 0.3139 0.3079 0.2966 0.2700 0.2516 0.2440 0.2462 0.2367 0.2030 0.2004 0.1944 0.1722 0.1658 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.06169058 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404741.60728078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.41456536 PAW double counting = 62015.08415413 -60393.52226306 entropy T*S EENTRO = 0.00007079 eigenvalues EBANDS = -2611.19440979 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.04855942 eV energy without entropy = -417.04863020 energy(sigma->0) = -417.04858301 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11843 total energy-change (2. order) :-0.8379726E-01 (-0.3741669E-03) number of electron 674.0000010 magnetization -0.0400413 augmentation part 200.2344598 magnetization 0.0280504 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.144281 electrons x Angstroem Tr[quadrupol] -14315.315586 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000609 eV added-field ion interaction 5.509680 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22957E-01 rms(broyden)= 0.22957E-01 rms(prec ) = 0.24673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4980 24.6565 8.9935 2.8114 2.1241 2.1241 1.6031 1.6031 1.4838 1.4838 1.1910 0.7617 0.7617 0.8141 0.8141 0.6908 0.6185 0.6185 0.5402 0.5402 0.4616 0.3944 0.3944 0.1299 0.3632 0.3632 0.1725 0.1661 0.1645 0.3252 0.3071 0.3071 0.2935 0.1923 0.2002 0.2048 0.2689 0.2367 0.2506 0.2432 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.16140894 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404740.86490697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.34043463 PAW double counting = 62016.85666717 -60395.29941337 entropy T*S EENTRO = -0.00018830 eigenvalues EBANDS = -2611.04127214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.13235667 eV energy without entropy = -417.13216837 energy(sigma->0) = -417.13229390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11108 total energy-change (2. order) :-0.5084961E-01 (-0.1217706E-03) number of electron 674.0000010 magnetization -0.0186215 augmentation part 200.2295502 magnetization 0.0129334 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.138470 electrons x Angstroem Tr[quadrupol] -14315.300479 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000561 eV added-field ion interaction 4.874656 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14033E-01 rms(broyden)= 0.14032E-01 rms(prec ) = 0.14799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5066 24.6350 9.6754 2.7426 2.1274 2.1274 1.9684 1.9684 1.4993 1.4993 1.1661 0.7562 0.7562 0.8146 0.8146 0.6336 0.6336 0.6818 0.5274 0.5274 0.5531 0.1212 0.4630 0.4099 0.4099 0.3658 0.1724 0.1645 0.1661 0.3298 0.3298 0.3068 0.3068 0.1923 0.2002 0.2044 0.2771 0.2665 0.2506 0.2367 0.2456 0.2432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.52643242 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404741.42970576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29273759 PAW double counting = 62013.58932767 -60392.03736865 entropy T*S EENTRO = -0.00042551 eigenvalues EBANDS = -2609.83911743 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.18320628 eV energy without entropy = -417.18278078 energy(sigma->0) = -417.18306445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11267 total energy-change (2. order) :-0.5213463E-01 (-0.1052055E-03) number of electron 674.0000010 magnetization -0.0459667 augmentation part 200.2272452 magnetization -0.0288271 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.132278 electrons x Angstroem Tr[quadrupol] -14315.275435 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000512 eV added-field ion interaction 4.261983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84013E-02 rms(broyden)= 0.84008E-02 rms(prec ) = 0.90118E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5169 24.6652 10.4301 2.1266 2.1266 2.4616 2.2915 2.2915 1.5181 1.5181 1.2933 0.7532 0.7532 0.8262 0.8262 0.6908 0.6908 0.6616 0.5613 0.5613 0.5306 0.5306 0.4633 0.1239 0.3931 0.3931 0.3612 0.1725 0.1662 0.1646 0.3331 0.3089 0.3089 0.3073 0.1921 0.2002 0.2045 0.2717 0.2615 0.2505 0.2367 0.2431 0.2447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.91380876 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404741.48578507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.23918338 PAW double counting = 62008.54103523 -60386.99644243 entropy T*S EENTRO = -0.00054141 eigenvalues EBANDS = -2609.16151274 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23534092 eV energy without entropy = -417.23479951 energy(sigma->0) = -417.23516045 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11022 total energy-change (2. order) :-0.4013691E-01 (-0.5983411E-04) number of electron 674.0000010 magnetization -0.0658496 augmentation part 200.2282744 magnetization -0.0462625 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.127934 electrons x Angstroem Tr[quadrupol] -14315.264930 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000479 eV added-field ion interaction 4.122018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66488E-02 rms(broyden)= 0.66485E-02 rms(prec ) = 0.70112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 24.6529 10.8522 2.1243 2.1243 2.6669 2.6669 1.6650 1.6650 1.5143 1.5143 0.7591 0.7591 0.8186 0.8186 0.7357 0.7357 0.6674 0.6674 0.6069 0.5391 0.5391 0.4640 0.3923 0.3923 0.1243 0.3676 0.3311 0.3311 0.3083 0.3083 0.1725 0.1646 0.1662 0.2928 0.1921 0.2002 0.2044 0.2707 0.2568 0.2505 0.2367 0.2449 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.77387720 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404741.24920444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.19539891 PAW double counting = 62005.98478471 -60384.45788484 entropy T*S EENTRO = -0.00061121 eigenvalues EBANDS = -2609.23675152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.27547783 eV energy without entropy = -417.27486661 energy(sigma->0) = -417.27527409 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9898 total energy-change (2. order) :-0.1699807E-01 (-0.1802883E-04) number of electron 674.0000010 magnetization -0.0733454 augmentation part 200.2295399 magnetization -0.0495811 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.123634 electrons x Angstroem Tr[quadrupol] -14315.244184 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000447 eV added-field ion interaction 3.614606 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67118E-02 rms(broyden)= 0.67116E-02 rms(prec ) = 0.78990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5099 24.6139 11.1533 2.8299 2.8299 2.1281 2.1281 1.7570 1.7570 1.5119 1.5119 0.7565 0.7565 0.7786 0.7786 0.7670 0.7670 0.7412 0.7412 0.6713 0.5431 0.5431 0.4829 0.4829 0.1212 0.3937 0.3937 0.1725 0.1662 0.1646 0.3501 0.3356 0.3208 0.3083 0.3083 0.1916 0.2004 0.2046 0.2805 0.2683 0.2503 0.2516 0.2368 0.2439 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.26649703 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404741.27981662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17744522 PAW double counting = 62006.01207714 -60384.49789130 entropy T*S EENTRO = -0.00064468 eigenvalues EBANDS = -2608.68505605 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.29247589 eV energy without entropy = -417.29183121 energy(sigma->0) = -417.29226100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8572 total energy-change (2. order) :-0.8213576E-02 (-0.7306765E-05) number of electron 674.0000010 magnetization -0.0889315 augmentation part 200.2298378 magnetization -0.0647879 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.120887 electrons x Angstroem Tr[quadrupol] -14315.245440 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000428 eV added-field ion interaction 3.534292 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62331E-02 rms(broyden)= 0.62329E-02 rms(prec ) = 0.77340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3941 18.7727 10.7148 2.7202 2.0017 2.0017 2.1408 1.9532 1.2061 1.2061 1.2400 0.7855 0.7855 0.8362 0.8362 0.7246 0.5753 0.5753 0.4810 0.4810 0.1016 0.4394 0.4394 0.4124 0.3655 0.3655 0.1719 0.1645 0.1657 0.1902 0.2005 0.3289 0.3179 0.2968 0.2770 0.2682 0.2363 0.2393 0.2516 0.2439 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.18620173 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404741.51215817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.17063791 PAW double counting = 62006.75699715 -60385.24610196 entropy T*S EENTRO = -0.00062930 eigenvalues EBANDS = -2608.37055019 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30068947 eV energy without entropy = -417.30006016 energy(sigma->0) = -417.30047970 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8661 total energy-change (2. order) :-0.5217712E-02 (-0.6742407E-05) number of electron 674.0000010 magnetization -0.0619790 augmentation part 200.2298889 magnetization -0.0366563 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.118355 electrons x Angstroem Tr[quadrupol] -14315.228865 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000410 eV added-field ion interaction 3.107131 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44078E-02 rms(broyden)= 0.44076E-02 rms(prec ) = 0.50024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3976 18.7380 11.0335 2.7960 1.9260 1.9260 2.4176 2.1266 1.3188 1.3188 1.1384 0.8160 0.8160 0.8135 0.8135 0.8260 0.6628 0.6628 0.5808 0.4965 0.4965 0.3900 0.3900 0.1110 0.3715 0.3629 0.3597 0.3281 0.3171 0.1718 0.1645 0.1656 0.1902 0.2002 0.2928 0.2770 0.2684 0.2511 0.2366 0.2396 0.2432 0.2470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.75905867 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404741.79726996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16816092 PAW double counting = 62007.51779271 -60386.00323516 entropy T*S EENTRO = -0.00059402 eigenvalues EBANDS = -2607.66473370 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30590718 eV energy without entropy = -417.30531316 energy(sigma->0) = -417.30570917 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8100 total energy-change (2. order) :-0.2358110E-02 (-0.3989459E-05) number of electron 674.0000010 magnetization -0.0420466 augmentation part 200.2296460 magnetization -0.0240782 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.115256 electrons x Angstroem Tr[quadrupol] -14315.075890 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000389 eV added-field ion interaction -0.069153 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30630E-02 rms(broyden)= 0.30628E-02 rms(prec ) = 0.34481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3902 18.8582 11.1840 3.1090 1.8689 1.8689 2.3553 2.1261 1.3712 1.3712 1.0791 0.8254 0.8254 0.9587 0.8135 0.8135 0.6880 0.6880 0.6398 0.4947 0.4947 0.1121 0.3913 0.3913 0.4187 0.3674 0.3674 0.1718 0.1645 0.1656 0.1902 0.2001 0.3275 0.3275 0.2995 0.2995 0.2751 0.2683 0.2510 0.2365 0.2398 0.2428 0.2467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.58279562 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404742.10387701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16746455 PAW double counting = 62008.27764824 -60386.76398084 entropy T*S EENTRO = -0.00059398 eigenvalues EBANDS = -2604.18263524 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30826529 eV energy without entropy = -417.30767131 energy(sigma->0) = -417.30806729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7381 total energy-change (2. order) :-0.9703765E-03 (-0.2232746E-05) number of electron 674.0000010 magnetization -0.0240595 augmentation part 200.2294689 magnetization -0.0111650 DIPCOR: dipole corrections for dipol direction 3 min pos 240, dipolmoment 0.000000 0.000000 0.114649 electrons x Angstroem Tr[quadrupol] -14315.025806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000385 eV added-field ion interaction -1.095004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20115E-02 rms(broyden)= 0.20112E-02 rms(prec ) = 0.20872E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4060 19.8037 11.3282 3.5245 1.8436 1.8436 2.2254 2.1010 1.3576 1.3576 1.1896 1.1896 0.8013 0.8013 0.7990 0.7990 0.7772 0.6862 0.6862 0.5049 0.5049 0.4931 0.1091 0.3874 0.3874 0.3844 0.3591 0.3591 0.1718 0.1645 0.1656 0.3275 0.3149 0.1900 0.2001 0.2949 0.2775 0.2699 0.2639 0.2508 0.2457 0.2428 0.2354 0.2366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.55694924 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404742.33079878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16774171 PAW double counting = 62008.43128237 -60386.91681528 entropy T*S EENTRO = -0.00057979 eigenvalues EBANDS = -2602.93192850 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30923566 eV energy without entropy = -417.30865587 energy(sigma->0) = -417.30904240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6956 total energy-change (2. order) :-0.3469642E-03 (-0.1410524E-05) number of electron 674.0000010 magnetization -0.0099915 augmentation part 200.2294312 magnetization -0.0012986 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 0.114352 electrons x Angstroem Tr[quadrupol] -14315.008940 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000383 eV added-field ion interaction -1.433350 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16599E-02 rms(broyden)= 0.16596E-02 rms(prec ) = 0.19608E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4170 20.4521 11.3913 3.7722 1.8312 1.8312 2.1988 2.0670 1.4515 1.4515 1.3555 1.3555 0.8483 0.8483 0.7440 0.7440 0.8709 0.6823 0.6172 0.6172 0.5126 0.5126 0.1069 0.4228 0.3889 0.3889 0.3688 0.3688 0.1645 0.1655 0.1718 0.3406 0.3261 0.1900 0.2000 0.2102 0.3106 0.2956 0.2760 0.2693 0.2559 0.2367 0.2412 0.2456 0.2486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.21860471 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404742.47879787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16817827 PAW double counting = 62008.35153321 -60386.83668991 entropy T*S EENTRO = -0.00059118 eigenvalues EBANDS = -2602.44673321 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30958263 eV energy without entropy = -417.30899144 energy(sigma->0) = -417.30938557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.1861710E-03 (-0.9129285E-06) number of electron 674.0000010 magnetization -0.0024940 augmentation part 200.2293523 magnetization 0.0025590 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.113811 electrons x Angstroem Tr[quadrupol] -14315.042026 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000379 eV added-field ion interaction -0.747431 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11365E-02 rms(broyden)= 0.11360E-02 rms(prec ) = 0.13722E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 14.1133 11.1423 3.0339 1.6968 1.6968 2.2889 1.8678 1.7996 1.7996 0.8142 0.8142 0.8823 0.8823 0.7277 0.6694 0.6694 0.5683 0.5683 0.5088 0.5088 0.0944 0.4087 0.3472 0.3472 0.3674 0.1718 0.1645 0.1654 0.1851 0.2068 0.3252 0.3177 0.3027 0.2910 0.2724 0.2673 0.2360 0.2456 0.2437 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.90452808 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404742.58381161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16855999 PAW double counting = 62008.26017113 -60386.74447866 entropy T*S EENTRO = -0.00058314 eigenvalues EBANDS = -2603.02906796 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30976880 eV energy without entropy = -417.30918566 energy(sigma->0) = -417.30957442 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6057 total energy-change (2. order) :-0.2056843E-03 (-0.3500574E-06) number of electron 674.0000010 magnetization -0.0027092 augmentation part 200.2294099 magnetization 0.0000142 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.113197 electrons x Angstroem Tr[quadrupol] -14315.055574 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000375 eV added-field ion interaction -0.405658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70772E-03 rms(broyden)= 0.70699E-03 rms(prec ) = 0.75344E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2935 14.0673 11.1262 3.2493 1.7061 1.7061 2.2803 1.9173 1.9173 1.7352 0.8427 0.8427 0.8783 0.8783 0.6206 0.6206 0.7334 0.6699 0.6699 0.5226 0.0803 0.4794 0.4519 0.3486 0.3486 0.3802 0.3635 0.1645 0.1655 0.1718 0.1854 0.2015 0.3188 0.3131 0.2911 0.2794 0.2733 0.2665 0.2362 0.2456 0.2434 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.24630502 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404742.57264490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16848693 PAW double counting = 62008.35821528 -60386.84316132 entropy T*S EENTRO = -0.00058669 eigenvalues EBANDS = -2603.38150217 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.30997448 eV energy without entropy = -417.30938780 energy(sigma->0) = -417.30977892 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5083 total energy-change (2. order) :-0.1537694E-03 (-0.2577929E-06) number of electron 674.0000010 magnetization -0.0024804 augmentation part 200.2293758 magnetization -0.0001104 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.111681 electrons x Angstroem Tr[quadrupol] -14315.340639 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000365 eV added-field ion interaction 5.264439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13244E-02 rms(broyden)= 0.13240E-02 rms(prec ) = 0.19215E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 14.0596 11.1263 3.4938 1.6797 1.6797 2.2797 1.8793 1.8793 1.7678 0.9181 0.9181 0.9286 0.6632 0.6632 0.7533 0.7533 0.7169 0.6570 0.0466 0.5530 0.5050 0.5050 0.3587 0.3587 0.3874 0.3874 0.1655 0.1645 0.1719 0.1853 0.1966 0.3326 0.3261 0.3031 0.2901 0.2736 0.2736 0.2363 0.2456 0.2434 0.2413 0.2674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.91641145 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404742.56540579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16828649 PAW double counting = 62008.21410285 -60386.69860682 entropy T*S EENTRO = -0.00059265 eigenvalues EBANDS = -2609.05923716 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31012825 eV energy without entropy = -417.30953561 energy(sigma->0) = -417.30993070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4304 total energy-change (2. order) :-0.7420730E-04 (-0.1282913E-06) number of electron 674.0000010 magnetization -0.0014140 augmentation part 200.2293054 magnetization 0.0006835 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.110839 electrons x Angstroem Tr[quadrupol] -14315.474040 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000359 eV added-field ion interaction 7.870385 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13139E-02 rms(broyden)= 0.13135E-02 rms(prec ) = 0.19479E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 14.6590 11.0869 3.8362 1.6353 1.6353 2.2872 1.8806 1.8806 1.8188 0.9120 0.9120 0.6926 0.6926 0.9419 0.8649 0.8649 0.7561 0.6854 0.0496 0.5239 0.5239 0.5030 0.3578 0.3578 0.3958 0.3958 0.3742 0.1646 0.1654 0.1719 0.1846 0.1957 0.3212 0.3212 0.3002 0.2898 0.2363 0.2400 0.2438 0.2454 0.2733 0.2733 0.2671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.52236375 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404742.57524471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16829272 PAW double counting = 62008.09377045 -60386.57776831 entropy T*S EENTRO = -0.00059504 eigenvalues EBANDS = -2611.65593469 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31020246 eV energy without entropy = -417.30960742 energy(sigma->0) = -417.31000411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3475 total energy-change (2. order) :-0.3779730E-04 (-0.6499477E-07) number of electron 674.0000010 magnetization 0.0012784 augmentation part 200.2292858 magnetization 0.0030446 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 0.110576 electrons x Angstroem Tr[quadrupol] -14315.541183 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000358 eV added-field ion interaction 9.171376 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79079E-03 rms(broyden)= 0.79018E-03 rms(prec ) = 0.11580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3042 15.2920 11.1179 4.0944 1.6488 1.6488 2.2825 1.9554 1.9554 1.8577 1.1660 0.9345 0.9345 0.6852 0.6852 0.9450 0.8695 0.7966 0.6802 0.0297 0.5503 0.5503 0.5075 0.5075 0.3622 0.3622 0.3917 0.3917 0.1647 0.1652 0.1720 0.1805 0.1884 0.3383 0.3237 0.3058 0.2894 0.2952 0.2699 0.2699 0.2568 0.2365 0.2399 0.2424 0.2453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.82335599 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404742.58549932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16834555 PAW double counting = 62008.05821279 -60386.54210221 entropy T*S EENTRO = -0.00059181 eigenvalues EBANDS = -2612.94687461 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31024026 eV energy without entropy = -417.30964845 energy(sigma->0) = -417.31004299 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4812 total energy-change (2. order) :-0.9542495E-04 (-0.1529013E-06) number of electron 674.0000010 magnetization -0.0003354 augmentation part 200.2292685 magnetization 0.0006293 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.110876 electrons x Angstroem Tr[quadrupol] -14315.574001 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000360 eV added-field ion interaction 9.857883 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73342E-03 rms(broyden)= 0.73265E-03 rms(prec ) = 0.10210E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0929 12.0472 4.8771 3.5833 2.0666 1.8980 1.8980 1.0909 1.0909 1.4043 1.0005 1.0005 0.9918 0.0150 0.8113 0.6407 0.6407 0.7141 0.7141 0.7133 0.5194 0.5194 0.5703 0.5050 0.3860 0.3615 0.1645 0.1651 0.1726 0.1818 0.3292 0.3181 0.2231 0.3000 0.2374 0.2461 0.2461 0.2518 0.2672 0.2746 0.2805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.50986110 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404742.59098733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16843207 PAW double counting = 62008.06401677 -60386.54836547 entropy T*S EENTRO = -0.00058525 eigenvalues EBANDS = -2613.62762095 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31033568 eV energy without entropy = -417.30975043 energy(sigma->0) = -417.31014060 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3631 total energy-change (2. order) :-0.1437757E-03 (-0.4855567E-07) number of electron 674.0000010 magnetization -0.0039795 augmentation part 200.2292708 magnetization -0.0028841 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.110953 electrons x Angstroem Tr[quadrupol] -14315.587237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000360 eV added-field ion interaction 10.195791 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70934E-03 rms(broyden)= 0.70866E-03 rms(prec ) = 0.10271E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1016 12.1479 4.6840 4.1319 2.2101 1.8616 1.8616 1.6235 1.0681 1.0681 1.0225 1.0225 1.0044 0.0183 0.6290 0.6290 0.7964 0.7964 0.7488 0.7488 0.5443 0.5443 0.6471 0.5662 0.4011 0.3686 0.3686 0.1726 0.1645 0.1651 0.1807 0.3262 0.3174 0.2229 0.3001 0.2373 0.2460 0.2460 0.2517 0.2671 0.2742 0.2801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.84776882 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404742.55578867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16823704 PAW double counting = 62008.06174453 -60386.54641922 entropy T*S EENTRO = -0.00058607 eigenvalues EBANDS = -2614.00034926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31047946 eV energy without entropy = -417.30989339 energy(sigma->0) = -417.31028410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3329 total energy-change (2. order) :-0.1509434E-03 (-0.4571295E-07) number of electron 674.0000010 magnetization -0.0054595 augmentation part 200.2293011 magnetization -0.0037473 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.110923 electrons x Angstroem Tr[quadrupol] -14315.581948 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000360 eV added-field ion interaction 10.193038 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42944E-03 rms(broyden)= 0.42832E-03 rms(prec ) = 0.54203E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0968 12.2034 4.5184 4.5184 2.2666 1.8135 1.8135 1.7963 1.0744 1.0744 1.0203 1.0203 0.9914 0.0183 0.6557 0.6557 0.8356 0.8356 0.7360 0.7360 0.5486 0.5486 0.6602 0.5908 0.4206 0.3919 0.3644 0.1646 0.1651 0.1726 0.1811 0.3290 0.2220 0.3175 0.3014 0.3014 0.2373 0.2450 0.2450 0.2504 0.2803 0.2681 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.84501587 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404742.51088457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16796578 PAW double counting = 62008.05567921 -60386.54066555 entropy T*S EENTRO = -0.00058791 eigenvalues EBANDS = -2614.04206659 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31063040 eV energy without entropy = -417.31004249 energy(sigma->0) = -417.31043443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2811 total energy-change (2. order) :-0.7942230E-04 (-0.2345731E-07) number of electron 674.0000010 magnetization -0.0047347 augmentation part 200.2293194 magnetization -0.0027712 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 0.111132 electrons x Angstroem Tr[quadrupol] -14315.511761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000361 eV added-field ion interaction 8.885894 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50270E-03 rms(broyden)= 0.50175E-03 rms(prec ) = 0.64621E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1060 12.3789 4.6567 4.6567 2.3983 2.0073 2.0073 1.7484 1.0644 1.0644 1.0514 1.0514 1.0041 0.9305 0.8260 0.8260 0.7291 0.7291 0.5969 0.5969 0.6355 0.0190 0.5420 0.5420 0.4987 0.4132 0.3710 0.3704 0.1723 0.1812 0.1644 0.1650 0.1982 0.3208 0.3169 0.2991 0.2237 0.2799 0.2740 0.2678 0.2501 0.2455 0.2455 0.2372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1362.53787009 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404742.48918585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16783931 PAW double counting = 62008.05997076 -60386.54509939 entropy T*S EENTRO = -0.00058802 eigenvalues EBANDS = -2612.75643009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31070982 eV energy without entropy = -417.31012180 energy(sigma->0) = -417.31051382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3069 total energy-change (2. order) :-0.9110550E-04 (-0.4061404E-07) number of electron 674.0000010 magnetization -0.0037707 augmentation part 200.2293020 magnetization -0.0021024 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.111159 electrons x Angstroem Tr[quadrupol] -14315.440634 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000361 eV added-field ion interaction 7.561433 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25526E-03 rms(broyden)= 0.25337E-03 rms(prec ) = 0.25754E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1313 12.4402 5.0660 5.0660 2.7123 2.0367 2.0367 1.8868 1.0633 1.0633 1.1611 1.0526 1.0526 0.9607 0.8291 0.8291 0.7668 0.7668 0.6248 0.6248 0.6031 0.6031 0.5421 0.5421 0.0166 0.4773 0.4061 0.3725 0.3580 0.1644 0.1649 0.1808 0.1753 0.1723 0.3170 0.3170 0.2992 0.2248 0.2804 0.2730 0.2681 0.2508 0.2452 0.2452 0.2368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.21340877 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404742.46776112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16775048 PAW double counting = 62008.09652881 -60386.58169277 entropy T*S EENTRO = -0.00058917 eigenvalues EBANDS = -2611.45335930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31080093 eV energy without entropy = -417.31021176 energy(sigma->0) = -417.31060454 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3796 total energy-change (2. order) :-0.1199096E-03 (-0.9603413E-07) number of electron 674.0000010 magnetization -0.0014728 augmentation part 200.2292786 magnetization -0.0001682 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.111135 electrons x Angstroem Tr[quadrupol] -14315.368150 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000361 eV added-field ion interaction 6.233481 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27196E-03 rms(broyden)= 0.27019E-03 rms(prec ) = 0.35625E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2063 12.1366 7.6620 4.9825 2.8180 2.1237 1.5421 1.5421 1.1489 1.1489 0.9699 0.8958 0.8958 0.7510 0.7510 0.0045 0.6986 0.6986 0.5943 0.5943 0.4934 0.4934 0.4344 0.4225 0.1649 0.1643 0.1748 0.1819 0.3715 0.3583 0.3328 0.3122 0.3283 0.2824 0.2824 0.2642 0.2642 0.2501 0.2350 0.2441 0.2384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.88545726 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404742.44460901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16771075 PAW double counting = 62008.14147955 -60386.62670616 entropy T*S EENTRO = -0.00059002 eigenvalues EBANDS = -2610.14857657 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31092084 eV energy without entropy = -417.31033081 energy(sigma->0) = -417.31072416 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3085 total energy-change (2. order) :-0.6154551E-04 (-0.3503582E-07) number of electron 674.0000010 magnetization -0.0007433 augmentation part 200.2292588 magnetization -0.0001277 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.111189 electrons x Angstroem Tr[quadrupol] -14315.314816 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000362 eV added-field ion interaction 5.241242 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10202E-03 rms(broyden)= 0.97231E-04 rms(prec ) = 0.10715E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2140 12.1359 7.7216 5.3721 2.9734 2.1958 1.6506 1.4495 1.3132 1.2302 0.9293 0.9293 0.7965 0.7965 0.8769 0.7827 0.0046 0.6406 0.5918 0.5918 0.4950 0.4950 0.5366 0.4266 0.4029 0.3592 0.3506 0.3506 0.1650 0.1642 0.1749 0.1818 0.3206 0.3099 0.2822 0.2822 0.2661 0.2626 0.2500 0.2342 0.2440 0.2386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.89321827 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404742.43812853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16777561 PAW double counting = 62008.14880605 -60386.63402970 entropy T*S EENTRO = -0.00058943 eigenvalues EBANDS = -2609.16294802 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31098239 eV energy without entropy = -417.31039295 energy(sigma->0) = -417.31078591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2539 total energy-change (2. order) :-0.2841989E-04 (-0.1532207E-07) number of electron 674.0000010 magnetization -0.0007387 augmentation part 200.2292463 magnetization -0.0003708 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.111192 electrons x Angstroem Tr[quadrupol] -14315.279817 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000362 eV added-field ion interaction 4.577859 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89131E-04 rms(broyden)= 0.83617E-04 rms(prec ) = 0.10509E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2361 12.1220 7.5995 6.0930 3.5424 2.2501 1.6755 1.5623 1.4777 1.1246 1.0079 1.0079 0.8230 0.8230 0.8337 0.8337 0.7474 0.0041 0.6187 0.6187 0.5782 0.4920 0.4920 0.4288 0.3996 0.3747 0.3747 0.1649 0.1641 0.1748 0.1814 0.3558 0.3215 0.3108 0.2909 0.2775 0.2775 0.2674 0.2632 0.2304 0.2483 0.2380 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.22983458 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404742.43320679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16779049 PAW double counting = 62008.14457968 -60386.62981129 entropy T*S EENTRO = -0.00058953 eigenvalues EBANDS = -2608.50452131 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31101080 eV energy without entropy = -417.31042127 energy(sigma->0) = -417.31081429 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2945 total energy-change (2. order) :-0.2950738E-04 (-0.3110244E-07) number of electron 674.0000010 magnetization -0.0008413 augmentation part 200.2292469 magnetization -0.0005419 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.111283 electrons x Angstroem Tr[quadrupol] -14315.143701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000362 eV added-field ion interaction 1.925402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61270E-04 rms(broyden)= 0.52930E-04 rms(prec ) = 0.58025E-04 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2400 12.1382 7.3547 6.9855 3.5772 2.2815 1.7721 1.6303 1.4833 1.0669 1.0669 1.1338 0.7827 0.7827 0.8425 0.8425 0.7478 0.0050 0.6170 0.6170 0.5454 0.5454 0.4519 0.4519 0.4904 0.4080 0.1649 0.1642 0.1753 0.1811 0.3615 0.3615 0.3433 0.3255 0.3105 0.2210 0.2846 0.2846 0.2707 0.2686 0.2519 0.2478 0.2441 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.57737706 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404742.42278301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16776684 PAW double counting = 62008.13806523 -60386.62335506 entropy T*S EENTRO = -0.00059018 eigenvalues EBANDS = -2605.86243455 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31104031 eV energy without entropy = -417.31045014 energy(sigma->0) = -417.31084359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2423 total energy-change (2. order) :-0.9519092E-05 (-0.9590029E-08) number of electron 674.0000010 magnetization -0.0008413 augmentation part 200.2292469 magnetization -0.0005419 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.111274 electrons x Angstroem Tr[quadrupol] -14315.092566 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000362 eV added-field ion interaction 0.929241 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.58121655 Ewald energy TEWEN = 354896.76428005 -Hartree energ DENC = -404742.41912473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.16776265 PAW double counting = 62008.13343369 -60386.61875023 entropy T*S EENTRO = -0.00058966 eigenvalues EBANDS = -2604.86991145 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.31104983 eV energy without entropy = -417.31046017 energy(sigma->0) = -417.31085328 -------------------------------------------------------------------------------------------------------- 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 -73.9619 2 -73.9518 3 -73.9587 4 -73.9664 5 -73.9573 6 -73.9535 7 -73.9556 8 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W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.75973 E6 (eV) : -19.9691 E8 (eV) : -17.7906 % 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 390309.44703389997.88324************ -245.56330 -230.70070 -13.23875 Hartree400565.05262400271.90006************ -178.31476 -182.09980 26.47995 E(xc) -2991.66841 -2991.56016 -3009.72021 -0.25381 -0.20364 -0.16110 Local ************************809353.85101 410.19760 413.58718 -20.49763 n-local 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-.175E+02 -.681E-04 -.806E-04 -.361E-04 ----------------------------------------------------------------------------------------------- -.398E+02 -.870E+01 0.215E+02 -.284E-12 -.156E-12 -.118E-10 0.398E+02 0.870E+01 -.215E+02 -.772E-04 -.303E-03 0.430E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99339 6.36237 0.03061 0.002075 0.002860 -0.010872 9.60989 8.76406 0.02541 0.002669 0.002064 -0.005411 8.22469 6.36356 0.03576 0.001807 0.003453 -0.006660 6.83704 8.76305 0.03875 0.004617 0.002381 0.004073 12.37870 3.96135 0.03236 -0.002099 0.003079 -0.013934 10.99632 1.55994 0.03556 -0.002741 0.000778 -0.005820 9.60987 3.96275 0.03351 0.002832 0.000192 -0.002780 2.67916 1.56123 0.02419 0.001515 -0.002602 -0.010248 15.15363 8.76339 0.04307 -0.000727 0.002242 0.001236 13.76479 6.36415 0.03067 0.001862 0.004739 -0.012961 12.37925 8.76360 0.03228 0.000744 0.002133 -0.006662 5.45275 6.36273 0.03443 0.000389 0.004815 -0.010828 8.22319 1.56116 0.03355 0.004141 0.000419 -0.004603 6.83948 3.96154 0.03780 0.003135 0.001622 -0.014204 5.45147 1.56018 0.03275 0.004192 0.000930 -0.011593 4.06576 3.96091 0.03053 0.000889 0.004023 -0.024568 12.37908 7.15948 2.32464 0.001953 -0.001651 -0.005814 10.99090 4.75733 2.33040 0.013108 -0.008618 -0.009988 9.60802 7.16185 2.32696 0.004663 -0.000052 -0.011199 13.76502 4.75895 2.31712 -0.005717 -0.008048 -0.024201 10.99398 9.55839 2.32872 0.002855 0.001970 -0.002791 4.06552 2.35608 2.32135 -0.006793 -0.003087 -0.024759 8.22536 9.55855 2.32377 0.002916 0.006707 -0.009106 12.37987 2.35293 2.32603 0.000250 -0.007309 -0.007517 8.22279 4.76007 2.33291 -0.002067 -0.003175 -0.014065 6.83513 7.15699 2.33636 -0.005032 -0.004411 -0.010514 5.45190 4.75791 2.32553 -0.007648 -0.010382 -0.024850 15.15475 7.15671 2.33293 -0.001893 -0.004412 -0.004370 9.61086 2.35486 2.32854 0.001471 -0.010857 0.001112 13.76538 9.55887 2.33146 -0.000316 -0.009752 0.002814 6.83815 2.35714 2.33009 -0.004971 -0.004401 -0.009676 16.53924 9.54761 2.34492 -0.001881 -0.007359 0.007169 5.45616 3.14671 4.57728 -0.012012 -0.016008 -0.004896 4.05847 5.54702 4.56566 -0.002409 -0.008846 0.004553 2.66509 3.14533 4.56755 -0.005053 -0.007159 -0.007274 12.37149 5.54730 4.57451 0.007065 -0.007155 0.003587 6.84103 0.75445 4.58791 0.000885 -0.007306 0.012855 10.99372 7.95152 4.58459 -0.004325 -0.005522 0.012775 4.06337 0.75197 4.58314 -0.001418 -0.000837 0.005970 13.76514 7.95951 4.58266 -0.000127 -0.011320 0.015107 9.60789 5.54751 4.58952 0.004352 -0.006804 -0.014355 8.23433 3.14899 4.58842 -0.004703 -0.008690 -0.004055 6.83614 5.54693 4.58545 -0.018222 -0.001856 -0.000593 10.98791 3.14808 4.59229 0.002688 -0.017506 0.016199 8.22278 7.95651 4.58346 -0.001488 -0.000504 0.004277 1.28832 0.74646 4.58691 -0.009978 -0.002109 0.014545 5.45131 7.93546 4.61957 -0.001488 -0.031106 0.038184 9.61079 0.74954 4.59205 -0.002776 -0.016432 0.022320 6.84905 3.91651 6.87333 0.008852 0.002756 0.022751 5.45001 1.53290 6.88687 -0.007992 -0.001177 -0.025026 4.03467 3.90551 6.82142 0.003079 -0.011857 -0.021250 8.22388 1.54032 6.90194 -0.009825 -0.011663 -0.008792 5.44603 6.32247 6.88101 -0.032299 -0.035536 0.089917 15.14149 8.75148 6.89742 -0.000922 -0.021417 -0.006349 13.73643 6.35099 6.84383 0.003072 -0.020770 -0.015005 12.37311 8.75005 6.88688 0.001324 -0.015432 -0.004283 2.66869 1.53100 6.88373 -0.004914 0.004508 -0.016312 12.36439 3.94139 6.88595 -0.000845 -0.011344 -0.030238 10.98904 1.54269 6.89326 -0.005674 -0.009524 0.004819 9.60816 3.93864 6.91965 -0.030322 0.003999 0.024395 9.60687 8.74265 6.88583 -0.007038 -0.001740 -0.009579 8.23177 6.34860 6.86615 -0.021087 -0.075500 0.076053 6.84087 8.75029 6.89526 -0.012471 -0.017723 -0.002670 10.98626 6.34378 6.88879 0.009058 -0.001320 -0.018663 8.50583 3.31043 9.49230 0.119097 -0.522630 0.463842 8.11930 5.36424 8.94068 -0.200617 0.349024 0.709868 5.49469 4.85147 9.56934 -0.120321 0.190289 0.178234 4.88441 6.30588 9.56588 -0.105891 -0.673379 -0.211562 8.01837 5.67211 9.93360 0.632912 0.586699 -1.973132 4.86955 5.45059 9.06053 0.193478 0.906349 0.538059 8.53248 3.30405 10.50278 0.295852 -0.358570 -1.656837 6.31866 4.33204 11.08294 -0.306915 -0.258992 -0.706411 7.76567 4.59526 11.03444 -0.366783 0.195820 2.762561 ----------------------------------------------------------------------------------- total drift: -0.000350 -0.000062 0.000645 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.0707786727 eV energy without entropy= -455.0701890114 energy(sigma->0) = -455.07058212 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.835 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 7.199 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 0.273 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 0.275 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 7.799 52 0.376 0.217 7.201 7.794 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 7.792 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 7.792 64 0.375 0.215 7.202 7.792 65 1.118 0.596 0.325 2.039 66 1.075 0.595 0.295 1.966 67 1.122 0.656 0.332 2.110 68 1.149 0.594 0.335 2.079 69 0.150 0.637 0.000 0.787 70 0.148 0.637 0.000 0.785 71 0.151 0.633 0.000 0.784 72 0.153 0.629 0.000 0.782 73 0.511 0.684 0.113 1.308 -------------------------------------------------- tot 29.26 21.28 462.24 512.79 magnetization (x) # of ion s p d tot ------------------------------------------ 1 -0.000 0.000 -0.000 -0.000 2 -0.000 0.000 -0.000 -0.000 3 -0.000 0.000 -0.000 -0.000 4 -0.000 0.000 -0.000 -0.000 5 -0.000 0.000 -0.000 -0.000 6 -0.000 0.000 -0.000 -0.000 7 -0.000 0.000 -0.000 -0.000 8 0.000 0.000 -0.000 -0.000 9 0.000 0.000 -0.000 -0.000 10 -0.000 0.000 -0.000 -0.000 11 -0.000 0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 0.000 0.000 -0.000 -0.000 14 -0.000 0.000 -0.000 -0.000 15 0.000 0.000 -0.000 -0.000 16 0.000 0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 -0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 -0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 -0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 -0.000 0.000 -0.000 -0.000 50 -0.000 0.000 -0.000 -0.000 51 -0.000 0.000 -0.000 -0.000 52 -0.000 0.000 -0.000 -0.000 53 -0.000 0.000 -0.000 -0.000 54 -0.000 0.000 -0.000 -0.000 55 -0.000 0.000 -0.000 -0.000 56 -0.000 0.000 -0.000 -0.000 57 -0.000 0.000 -0.000 -0.000 58 -0.000 0.000 -0.000 -0.000 59 -0.000 0.000 -0.000 -0.000 60 -0.000 0.000 -0.000 -0.000 61 -0.000 0.000 -0.000 -0.000 62 -0.000 0.000 -0.000 -0.000 63 -0.000 0.000 -0.000 -0.000 64 -0.000 0.000 -0.000 -0.000 65 0.000 0.000 0.000 0.000 66 0.000 0.000 0.000 0.000 67 0.000 -0.000 -0.000 0.000 68 -0.000 -0.000 -0.000 -0.000 69 0.000 0.000 0.000 0.000 70 -0.000 -0.000 0.000 -0.000 71 0.000 0.000 0.000 0.000 72 -0.000 -0.000 0.000 -0.000 73 0.000 -0.000 -0.000 0.000 -------------------------------------------------- tot -0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6165.420 User time (sec): 4975.193 System time (sec): 1190.227 Elapsed time (sec): 6177.051 Maximum memory used (kb): 206548. Average memory used (kb): N/A Minor page faults: 653553 Major page faults: 10 Voluntary context switches: 3661