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 12:19:46 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 2.81 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 4 2.77 12 2.77 7 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 9 2.77 8 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 15 2.77 5 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 2.78 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 0.161 0.663 0.001- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.78 27 2.80 28 2.80 26 2.80 13 0.660 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.80 29 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 3 2.77 12 2.77 15 2.77 16 2.77 27 2.79 25 2.80 31 2.80 15 0.411 0.163 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 27 2.80 22 2.80 17 0.744 0.746 0.080- 38 2.77 36 2.77 40 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 20 2.77 19 2.77 17 2.77 44 2.78 24 2.78 7 2.80 5 2.80 1 2.81 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 18 2.77 27 2.77 22 2.78 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 22 2.77 37 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 2.76 23 2.77 21 2.77 24 2.77 31 2.77 27 2.77 39 2.77 20 2.78 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 45 2.77 22 2.77 24 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 2.74 29 2.77 23 2.77 22 2.77 46 2.77 32 2.78 44 2.78 20 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 2.76 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 2.76 33 2.77 26 2.77 28 2.77 25 2.77 31 2.77 22 2.77 20 2.77 14 2.79 12 2.80 16 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 2.77 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 30 2.77 18 2.77 31 2.77 48 2.78 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 2.77 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 29 2.77 21 2.77 27 2.77 22 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 0.157- 31 2.75 51 2.76 37 2.76 22 2.76 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 43 2.78 33 2.78 40 2.78 51 2.79 55 2.80 53 2.81 35 0.077 0.328 0.157- 24 2.74 51 2.74 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 17 2.77 20 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 42 2.77 21 2.77 38 2.78 39 2.78 50 2.80 56 2.81 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 2.77 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 18 2.76 42 2.76 44 2.77 43 2.77 38 2.77 62 2.78 19 2.78 45 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 49 2.78 33 2.78 52 2.82 60 2.82 43 0.328 0.578 0.158- 25 2.76 47 2.76 27 2.76 26 2.76 33 2.77 41 2.77 42 2.78 34 2.78 45 2.78 62 2.79 53 2.80 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 45 2.77 35 2.77 23 2.77 44 2.77 24 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 48 2.78 28 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 2.78 47 2.78 59 2.80 54 2.81 52 2.81 49 0.414 0.408 0.236- 52 2.75 60 2.76 50 2.76 42 2.78 53 2.78 33 2.79 62 2.80 43 2.81 51 2.81 50 0.412 0.160 0.237- 56 2.75 61 2.76 49 2.76 51 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 2.76 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 2.76 47 2.78 49 2.78 62 2.79 43 2.80 55 2.80 51 2.80 54 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 2.77 54 2.78 53 2.80 34 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 2.81 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- 52 2.76 58 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 56 2.77 57 2.77 63 2.77 64 2.77 45 2.80 38 2.80 39 2.81 62 0.412 0.661 0.236- 66 2.31 64 2.75 61 2.76 63 2.78 60 2.78 41 2.78 53 2.79 45 2.79 43 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 0.593 0.346 0.327- 71 0.98 66 2.15 66 0.453 0.559 0.308- 69 1.02 65 2.15 62 2.31 67 0.243 0.506 0.330- 70 1.00 68 1.58 68 0.111 0.657 0.330- 70 1.00 67 1.58 53 2.76 69 0.428 0.590 0.341- 66 1.02 70 0.155 0.568 0.312- 68 1.00 67 1.00 71 0.598 0.344 0.361- 65 0.98 72 0.343 0.452 0.382- 73 0.462 0.478 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) 0.660273020 0.662680440 0.001018730 0.410420630 0.912826250 0.000829800 0.410483530 0.662824240 0.001203980 0.160377130 0.912710860 0.001328290 0.910231320 0.412620480 0.001074580 0.910643960 0.162482330 0.001217170 0.660452380 0.412763020 0.001137440 0.160405510 0.162615210 0.000789790 0.910485090 0.912751890 0.001482760 0.910134870 0.662891760 0.001010660 0.660228670 0.912773140 0.001076360 0.160510460 0.662740380 0.001159830 0.660446300 0.162628470 0.001137810 0.410659520 0.412626030 0.001267730 0.410502130 0.162517810 0.001088270 0.160486310 0.412569850 0.000991430 0.743748760 0.745685060 0.079987010 0.743642550 0.495467110 0.080199750 0.493715580 0.745934880 0.080065240 0.993738940 0.495654690 0.079689860 0.493915680 0.995509720 0.080137130 0.244053640 0.245364620 0.079847710 0.244214620 0.995516000 0.079977180 0.994133400 0.244988160 0.080023270 0.493876610 0.495750300 0.080271610 0.243858250 0.745406120 0.080403700 0.244034520 0.495520480 0.079979400 0.994249560 0.745390810 0.080280480 0.744319400 0.245212000 0.080146530 0.743851540 0.995560820 0.080246950 0.494136580 0.245466910 0.080174920 0.994655740 0.994362200 0.080727700 0.328317120 0.327627100 0.157471710 0.077242460 0.577665460 0.157062770 0.076561370 0.327520330 0.157140470 0.827020540 0.577733440 0.157424530 0.577809270 0.078555360 0.157916170 0.577565050 0.828165630 0.157792050 0.327369680 0.078336400 0.157743700 0.827114610 0.828992660 0.157727220 0.577831020 0.577756180 0.157930230 0.578872950 0.327903040 0.157912760 0.327774100 0.577629270 0.157742070 0.827211020 0.327782570 0.158066680 0.327320800 0.828770400 0.157725580 0.077402740 0.077669160 0.157901090 0.078493010 0.826460000 0.159005880 0.827921850 0.078000350 0.158088060 0.413824000 0.407838300 0.236494760 0.411752780 0.159607110 0.237054700 0.160522690 0.406772430 0.234705470 0.661650950 0.160364820 0.237574900 0.162071220 0.658380380 0.236856680 0.910061300 0.911364790 0.237461970 0.908324070 0.661403060 0.235516810 0.660406640 0.911285200 0.237072460 0.160973440 0.159423400 0.236939660 0.909996620 0.410479560 0.237003970 0.910883520 0.160636760 0.237317270 0.661543240 0.410222900 0.238179970 0.411260770 0.910604990 0.237031360 0.411901130 0.661274390 0.236215080 0.161337420 0.911329260 0.237392110 0.660594420 0.660743230 0.237129180 0.592744280 0.346265420 0.327405550 0.452743890 0.558595920 0.307886040 0.242505690 0.505655540 0.329811530 0.111084840 0.656584770 0.329789830 0.428481930 0.589588380 0.341197130 0.155303060 0.567817590 0.312100080 0.598488050 0.343701730 0.361098120 0.342979710 0.451589090 0.381640840 0.462014750 0.478411050 0.380281910 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) 0.66027302 0.66268044 0.00101873 0.41042063 0.91282625 0.00082980 0.41048353 0.66282424 0.00120398 0.16037713 0.91271086 0.00132829 0.91023132 0.41262048 0.00107458 0.91064396 0.16248233 0.00121717 0.66045238 0.41276302 0.00113744 0.16040551 0.16261521 0.00078979 0.91048509 0.91275189 0.00148276 0.91013487 0.66289176 0.00101066 0.66022867 0.91277314 0.00107636 0.16051046 0.66274038 0.00115983 0.66044630 0.16262847 0.00113781 0.41065952 0.41262603 0.00126773 0.41050213 0.16251781 0.00108827 0.16048631 0.41256985 0.00099143 0.74374876 0.74568506 0.07998701 0.74364255 0.49546711 0.08019975 0.49371558 0.74593488 0.08006524 0.99373894 0.49565469 0.07968986 0.49391568 0.99550972 0.08013713 0.24405364 0.24536462 0.07984771 0.24421462 0.99551600 0.07997718 0.99413340 0.24498816 0.08002327 0.49387661 0.49575030 0.08027161 0.24385825 0.74540612 0.08040370 0.24403452 0.49552048 0.07997940 0.99424956 0.74539081 0.08028048 0.74431940 0.24521200 0.08014653 0.74385154 0.99556082 0.08024695 0.49413658 0.24546691 0.08017492 0.99465574 0.99436220 0.08072770 0.32831712 0.32762710 0.15747171 0.07724246 0.57766546 0.15706277 0.07656137 0.32752033 0.15714047 0.82702054 0.57773344 0.15742453 0.57780927 0.07855536 0.15791617 0.57756505 0.82816563 0.15779205 0.32736968 0.07833640 0.15774370 0.82711461 0.82899266 0.15772722 0.57783102 0.57775618 0.15793023 0.57887295 0.32790304 0.15791276 0.32777410 0.57762927 0.15774207 0.82721102 0.32778257 0.15806668 0.32732080 0.82877040 0.15772558 0.07740274 0.07766916 0.15790109 0.07849301 0.82646000 0.15900588 0.82792185 0.07800035 0.15808806 0.41382400 0.40783830 0.23649476 0.41175278 0.15960711 0.23705470 0.16052269 0.40677243 0.23470547 0.66165095 0.16036482 0.23757490 0.16207122 0.65838038 0.23685668 0.91006130 0.91136479 0.23746197 0.90832407 0.66140306 0.23551681 0.66040664 0.91128520 0.23707246 0.16097344 0.15942340 0.23693966 0.90999662 0.41047956 0.23700397 0.91088352 0.16063676 0.23731727 0.66154324 0.41022290 0.23817997 0.41126077 0.91060499 0.23703136 0.41190113 0.66127439 0.23621508 0.16133742 0.91132926 0.23739211 0.66059442 0.66074323 0.23712918 0.59274428 0.34626542 0.32740555 0.45274389 0.55859592 0.30788604 0.24250569 0.50565554 0.32981153 0.11108484 0.65658477 0.32978983 0.42848193 0.58958838 0.34119713 0.15530306 0.56781759 0.31210008 0.59848805 0.34370173 0.36109812 0.34297971 0.45158909 0.38164084 0.46201475 0.47841105 0.38028191 position of ions in cartesian coordinates (Angst): 10.99391529 6.36275023 0.02959656 9.61049767 8.76453427 0.02410769 8.22532166 6.36413093 0.03497852 6.83765105 8.76342635 0.03859003 12.37898303 3.96179047 0.03121914 10.99692986 1.56007997 0.03536172 9.61049938 3.96315907 0.03304538 2.67984876 1.56135582 0.02294530 15.15424949 8.76382030 0.04307776 13.76527976 6.36477922 0.02936211 12.37979970 8.76402434 0.03127085 5.45343067 6.36332574 0.03369586 8.22382386 1.56148314 0.03305613 6.84031184 3.96184376 0.03683061 5.45210473 1.56042063 0.03161687 4.06635536 3.96130435 0.02880343 12.37953424 7.15972209 2.32381561 10.99128627 4.75724539 2.32999622 9.60882656 7.16212075 2.32608838 13.76511946 4.75904644 2.31518269 10.99455043 9.55842260 2.32817696 4.06596423 2.35587728 2.31976861 8.22617488 9.55848290 2.32353003 12.37993569 2.35226268 2.32486905 8.22372644 4.75996445 2.33208393 6.83575249 7.15704384 2.33592146 5.45247849 4.75775782 2.32359452 15.15518008 7.15689684 2.33234162 9.61151401 2.35441189 2.32845005 13.76584727 9.55891324 2.33136750 6.83917550 2.35685942 2.32927485 16.53984354 9.54740465 2.34533444 5.45620276 3.14572346 4.57493308 4.05863831 5.54647582 4.56305239 2.66442038 3.14469830 4.56530976 12.37172880 5.54712853 4.57356239 6.84158049 0.75425213 4.58784572 10.99429910 7.95166227 4.58423973 4.06376832 0.75214978 4.58283505 13.76561440 7.95960303 4.58235627 9.60911589 5.54734687 4.58825420 8.23561953 3.14837291 4.58774665 6.83605662 5.54612834 4.58278769 10.98825075 3.14721621 4.59221840 8.22321896 7.95746899 4.58230862 1.28871136 0.74574325 4.58740761 5.45168286 7.93528560 4.61950442 9.61147666 0.74892318 4.59283954 6.84885557 3.91587420 6.87074333 5.44983524 1.53247344 6.88701094 4.03462100 3.90564021 6.81876014 8.22463127 1.53974862 6.90212401 5.44656522 6.32146305 6.88125798 15.14186165 8.75050201 6.89884312 13.73695107 6.35048542 6.84233153 12.37352451 8.74973783 6.88752691 2.66845171 1.53070954 6.88366875 12.36451285 3.94123435 6.88553711 10.98935502 1.54235966 6.89463923 9.60851261 3.93877002 6.91970275 9.60749878 8.74320677 6.88633286 8.23244693 6.34924999 6.86261795 6.84063886 8.75016087 6.89681352 10.98673979 6.34415004 6.88917477 8.49120048 3.32467996 9.51192111 8.11607362 5.36337894 8.94483225 5.49171169 4.85506997 9.58182063 4.87133052 6.30422243 9.58119020 8.01888885 5.66095417 9.91259978 4.86949712 5.45192114 9.06726028 8.54066939 3.30006460 10.49077155 6.30594237 4.33594899 11.08758713 7.77435797 4.59348101 11.04810693 -------------------------------------------------------------------------------------------------------- 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 4600 (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) : 0.4228832E+04 (-0.2539372E+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] -14317.381381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010780 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66311806 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -405342.40326215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30050520 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00400591 eigenvalues EBANDS = 2471.81168048 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4228.83160729 eV energy without entropy = 4228.82760138 energy(sigma->0) = 4228.83027198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11040 total energy-change (2. order) :-0.4334143E+04 (-0.3932452E+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] -14317.381381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010780 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66311806 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -405342.40326215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30050520 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00177603 eigenvalues EBANDS = -1862.32568402 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -105.31153915 eV energy without entropy = -105.30976312 energy(sigma->0) = -105.31094714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10216 total energy-change (2. order) :-0.3211438E+03 (-0.3008361E+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] -14317.381381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010780 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66311806 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -405342.40326215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30050520 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00520465 eigenvalues EBANDS = -2183.47647110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.45534556 eV energy without entropy = -426.46055021 energy(sigma->0) = -426.45708044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10984 total energy-change (2. order) :-0.8480345E+01 (-0.8376034E+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] -14317.381381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010780 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66311806 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -405342.40326215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30050520 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00982208 eigenvalues EBANDS = -2191.96143353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.93569056 eV energy without entropy = -434.94551264 energy(sigma->0) = -434.93896458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11160 total energy-change (2. order) :-0.2931515E+00 (-0.2920426E+00) number of electron 674.0000010 magnetization 69.7848414 augmentation part 188.7117949 magnetization 54.6423302 DIPCOR: dipole corrections for dipol direction 3 min pos 233, dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem Tr[quadrupol] -14317.381381 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.010780 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99951E+01 rms(broyden)= 0.99948E+01 rms(prec ) = 0.10062E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.66311806 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -405342.40326215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.30050520 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00990900 eigenvalues EBANDS = -2192.25467192 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.22884203 eV energy without entropy = -435.23875102 energy(sigma->0) = -435.23214503 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9706 total energy-change (2. order) : 0.5715466E+02 (-0.1139252E+02) number of electron 674.0000011 magnetization 66.4705165 augmentation part 198.5367832 magnetization 48.0609494 DIPCOR: dipole corrections for dipol direction 3 min pos 244, dipolmoment 0.000000 0.000000 0.145851 electrons x Angstroem Tr[quadrupol] -14307.887458 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000622 eV added-field ion interaction 0.351345 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68142E+01 rms(broyden)= 0.68140E+01 rms(prec ) = 0.70166E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0608 1.0608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.00306028 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404605.61736986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.65940646 PAW double counting = 52125.75921098 -50416.91655085 entropy T*S EENTRO = 0.00069967 eigenvalues EBANDS = -2790.56627425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.07418149 eV energy without entropy = -378.07488116 energy(sigma->0) = -378.07441471 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10045 total energy-change (2. order) :-0.1369112E+03 (-0.1754622E+02) number of electron 674.0000011 magnetization 63.5118679 augmentation part 194.2692941 magnetization 52.8365694 DIPCOR: dipole corrections for dipol direction 3 min pos 250, dipolmoment 0.000000 0.000000 -1.806278 electrons x Angstroem Tr[quadrupol] -14329.328733 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.095450 eV added-field ion interaction -36.686857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.92909E+01 rms(broyden)= 0.92907E+01 rms(prec ) = 0.10590E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8658 1.3896 0.3421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.87002990 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -405401.25107848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.54173216 PAW double counting = 57315.87974920 -55652.92298653 entropy T*S EENTRO = 0.01526021 eigenvalues EBANDS = -2034.72168089 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -514.98533835 eV energy without entropy = -515.00059856 energy(sigma->0) = -514.99042509 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10074 total energy-change (2. order) : 0.8754318E+02 (-0.7261049E+01) number of electron 674.0000011 magnetization 62.0388289 augmentation part 199.8709827 magnetization 49.2916577 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 1.545750 electrons x Angstroem Tr[quadrupol] -14320.975102 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.069902 eV added-field ion interaction 12.947515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58168E+01 rms(broyden)= 0.58166E+01 rms(prec ) = 0.73076E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8320 1.7015 0.5214 0.2731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.52995154 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404898.03360856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.85581014 PAW double counting = 60427.67689219 -58798.24065758 entropy T*S EENTRO = -0.00028561 eigenvalues EBANDS = -2470.83389425 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.44215603 eV energy without entropy = -427.44187042 energy(sigma->0) = -427.44206083 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10196 total energy-change (2. order) :-0.4390122E+02 (-0.4575128E+01) number of electron 674.0000011 magnetization 59.7175566 augmentation part 199.2522027 magnetization 47.0856727 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -2.495564 electrons x Angstroem Tr[quadrupol] -14312.751934 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.182199 eV added-field ion interaction -20.903342 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75735E+01 rms(broyden)= 0.75732E+01 rms(prec ) = 0.10573E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8282 2.1524 0.7291 0.3063 0.1251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.56679699 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404686.78604970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.55448368 PAW double counting = 61292.31000114 -59670.62843859 entropy T*S EENTRO = 0.00929847 eigenvalues EBANDS = -2683.97310172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -471.34337364 eV energy without entropy = -471.35267212 energy(sigma->0) = -471.34647313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10551 total energy-change (2. order) : 0.7295710E+02 (-0.4764553E+01) number of electron 674.0000011 magnetization 57.8600854 augmentation part 201.5256682 magnetization 39.0507869 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 1.259450 electrons x Angstroem Tr[quadrupol] -14320.472626 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.046406 eV added-field ion interaction 10.549403 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46396E+01 rms(broyden)= 0.46393E+01 rms(prec ) = 0.54060E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7507 2.3117 0.7488 0.3145 0.2732 0.1053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.15533520 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404847.20029490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.40651405 PAW double counting = 62373.42381789 -60761.37988335 entropy T*S EENTRO = 0.00386494 eigenvalues EBANDS = -2475.39926118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -398.38627127 eV energy without entropy = -398.39013620 energy(sigma->0) = -398.38755958 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9608 total energy-change (2. order) : 0.2267934E+02 (-0.8163433E+00) number of electron 674.0000011 magnetization 56.9685727 augmentation part 201.5087962 magnetization 41.1800723 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.293630 electrons x Angstroem Tr[quadrupol] -14320.687910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002522 eV added-field ion interaction 2.459506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24059E+01 rms(broyden)= 0.24058E+01 rms(prec ) = 0.26111E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7085 2.0093 0.7686 0.7686 0.2986 0.2986 0.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.10932102 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404890.76512198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.17377682 PAW double counting = 62944.19119077 -61335.89296930 entropy T*S EENTRO = 0.01313021 eigenvalues EBANDS = -2397.13989517 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.70693153 eV energy without entropy = -375.72006175 energy(sigma->0) = -375.71130827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10217 total energy-change (2. order) :-0.6298451E-02 (-0.6931552E+00) number of electron 674.0000011 magnetization 55.9182586 augmentation part 201.2084622 magnetization 39.8545228 DIPCOR: dipole corrections for dipol direction 3 min pos 242, dipolmoment 0.000000 0.000000 0.220293 electrons x Angstroem Tr[quadrupol] -14318.686468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001420 eV added-field ion interaction -0.783879 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18119E+01 rms(broyden)= 0.18118E+01 rms(prec ) = 0.20936E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6818 1.9682 0.7979 0.7979 0.5446 0.2786 0.2786 0.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.86703916 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404854.66593023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.89933342 PAW double counting = 62139.28874614 -60520.35563763 entropy T*S EENTRO = -0.00377331 eigenvalues EBANDS = -2440.34664362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.71322999 eV energy without entropy = -375.70945667 energy(sigma->0) = -375.71197221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10045 total energy-change (2. order) :-0.1426898E+01 (-0.2277197E+00) number of electron 674.0000011 magnetization 54.2499117 augmentation part 200.9771801 magnetization 38.3706888 DIPCOR: dipole corrections for dipol direction 3 min pos 245, dipolmoment 0.000000 0.000000 0.063118 electrons x Angstroem Tr[quadrupol] -14319.007494 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000117 eV added-field ion interaction 0.340370 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13101E+01 rms(broyden)= 0.13101E+01 rms(prec ) = 0.13870E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6779 2.0138 0.8909 0.8909 0.7135 0.2923 0.2923 0.1068 0.2223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.99259074 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404877.48117374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.51731637 PAW double counting = 62144.37379441 -60524.63969797 entropy T*S EENTRO = -0.00735963 eigenvalues EBANDS = -2418.49923393 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.14012766 eV energy without entropy = -377.13276803 energy(sigma->0) = -377.13767445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10211 total energy-change (2. order) :-0.3521924E+01 (-0.1197929E+00) number of electron 674.0000011 magnetization 52.0139553 augmentation part 200.7709527 magnetization 35.4280535 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 -0.136672 electrons x Angstroem Tr[quadrupol] -14320.048195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000546 eV added-field ion interaction -1.144794 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12146E+01 rms(broyden)= 0.12145E+01 rms(prec ) = 0.13862E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6596 2.0107 1.0070 1.0070 0.6584 0.1069 0.3508 0.2843 0.2843 0.2271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.50699675 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404922.63666281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.78889899 PAW double counting = 62290.20732583 -60671.13665353 entropy T*S EENTRO = -0.00452963 eigenvalues EBANDS = -2371.99106352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.66205183 eV energy without entropy = -380.65752219 energy(sigma->0) = -380.66054195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10794 total energy-change (2. order) :-0.5289879E+01 (-0.1639722E+00) number of electron 674.0000011 magnetization 49.4868304 augmentation part 200.5049894 magnetization 33.2763085 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.180961 electrons x Angstroem Tr[quadrupol] -14320.883266 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000958 eV added-field ion interaction -3.135525 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11785E+01 rms(broyden)= 0.11785E+01 rms(prec ) = 0.14402E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7067 1.9542 1.2367 1.2367 0.6576 0.5477 0.5477 0.2849 0.2849 0.1068 0.2100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.51585496 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404965.61014712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36951927 PAW double counting = 62237.79039709 -60616.91463065 entropy T*S EENTRO = 0.00031298 eigenvalues EBANDS = -2331.70687296 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.95193034 eV energy without entropy = -385.95224332 energy(sigma->0) = -385.95203467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11287 total energy-change (2. order) :-0.4840795E+01 (-0.2170474E+00) number of electron 674.0000011 magnetization 46.7029195 augmentation part 200.1819328 magnetization 31.5268199 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 -0.070515 electrons x Angstroem Tr[quadrupol] -14321.600768 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000145 eV added-field ion interaction -1.011426 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86035E+00 rms(broyden)= 0.86032E+00 rms(prec ) = 0.94066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7306 1.7544 1.5399 1.5399 0.9184 0.5700 0.5700 0.1068 0.2864 0.2864 0.2597 0.2050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.64076627 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404993.70748493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.33943015 PAW double counting = 62093.01079140 -60469.67889488 entropy T*S EENTRO = 0.00615044 eigenvalues EBANDS = -2310.00711985 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.79272530 eV energy without entropy = -390.79887574 energy(sigma->0) = -390.79477545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10725 total energy-change (2. order) :-0.4377942E+01 (-0.9657751E-01) number of electron 674.0000011 magnetization 45.4473267 augmentation part 200.0788406 magnetization 30.8513780 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.025186 electrons x Angstroem Tr[quadrupol] -14322.279215 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000019 eV added-field ion interaction 0.210964 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67150E+00 rms(broyden)= 0.67147E+00 rms(prec ) = 0.68655E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7099 1.7459 1.7459 1.3958 0.9402 0.5324 0.5324 0.4908 0.1068 0.2850 0.2850 0.2544 0.2039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.86328276 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -405013.57152983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.17181040 PAW double counting = 62029.25868756 -60404.91488393 entropy T*S EENTRO = -0.00051188 eigenvalues EBANDS = -2293.58115866 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.17066748 eV energy without entropy = -395.17015560 energy(sigma->0) = -395.17049686 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10173 total energy-change (2. order) :-0.1311605E+01 (-0.2392254E-01) number of electron 674.0000011 magnetization 42.0795449 augmentation part 200.0642706 magnetization 27.8076175 DIPCOR: dipole corrections for dipol direction 3 min pos 243, dipolmoment 0.000000 0.000000 0.031115 electrons x Angstroem Tr[quadrupol] -14322.450039 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000028 eV added-field ion interaction -0.017882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.62209E+00 rms(broyden)= 0.62208E+00 rms(prec ) = 0.63797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7436 2.0852 2.0852 0.8893 0.8893 0.7401 0.7401 0.7962 0.1068 0.2854 0.2854 0.3142 0.2456 0.2043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.63442758 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -405016.34176667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.25941233 PAW double counting = 62028.23941244 -60403.99059017 entropy T*S EENTRO = -0.00407430 eigenvalues EBANDS = -2290.88273020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.48227292 eV energy without entropy = -396.47819862 energy(sigma->0) = -396.48091482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11672 total energy-change (2. order) :-0.3100445E+01 (-0.8535357E-01) number of electron 674.0000011 magnetization 39.1142284 augmentation part 200.1152851 magnetization 26.0622691 DIPCOR: dipole corrections for dipol direction 3 min pos 241, dipolmoment 0.000000 0.000000 0.019315 electrons x Angstroem Tr[quadrupol] -14322.570301 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000011 eV added-field ion interaction -0.126359 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61618E+00 rms(broyden)= 0.61618E+00 rms(prec ) = 0.63479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7578 2.4144 2.1836 1.0046 1.0046 0.7512 0.7512 0.7388 0.1068 0.3800 0.2855 0.2855 0.2726 0.2033 0.2271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.52596793 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -405013.70707461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.21581728 PAW double counting = 62005.49267862 -60381.42468007 entropy T*S EENTRO = -0.01425864 eigenvalues EBANDS = -2294.27480473 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.58271812 eV energy without entropy = -399.56845948 energy(sigma->0) = -399.57796524 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11668 total energy-change (2. order) :-0.2095241E+01 (-0.6953026E-01) number of electron 674.0000011 magnetization 36.6200987 augmentation part 200.1594526 magnetization 24.7452445 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.019994 electrons x Angstroem Tr[quadrupol] -14322.547837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000012 eV added-field ion interaction -0.525402 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54019E+00 rms(broyden)= 0.54018E+00 rms(prec ) = 0.55438E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7431 2.5408 2.1979 1.0668 1.0668 0.7951 0.7951 0.5838 0.1068 0.4120 0.2855 0.2855 0.3380 0.2545 0.2048 0.2136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.12692410 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -405008.58554606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 352.87303008 PAW double counting = 61975.60545280 -60351.52790383 entropy T*S EENTRO = -0.02121050 eigenvalues EBANDS = -2299.75234152 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.67795885 eV energy without entropy = -401.65674835 energy(sigma->0) = -401.67088868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11446 total energy-change (2. order) :-0.2188915E+01 (-0.4571527E-01) number of electron 674.0000011 magnetization 32.0273718 augmentation part 200.1564826 magnetization 21.2444218 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.029071 electrons x Angstroem Tr[quadrupol] -14322.552952 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000025 eV added-field ion interaction -1.024146 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50389E+00 rms(broyden)= 0.50389E+00 rms(prec ) = 0.51555E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7986 2.8834 2.0845 1.2707 1.2707 0.9140 0.9140 0.6257 0.5763 0.5763 0.1068 0.2855 0.2855 0.3243 0.2502 0.2065 0.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.62816742 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -405002.62572470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.20119358 PAW double counting = 61949.73431886 -60325.55991355 entropy T*S EENTRO = -0.01947067 eigenvalues EBANDS = -2305.82908096 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -403.86687391 eV energy without entropy = -403.84740325 energy(sigma->0) = -403.86038369 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12787 total energy-change (2. order) :-0.3492267E+01 (-0.1207712E+00) number of electron 674.0000011 magnetization 23.1202898 augmentation part 200.0941212 magnetization 13.9018521 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.004129 electrons x Angstroem Tr[quadrupol] -14322.679578 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.170099 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44310E+00 rms(broyden)= 0.44309E+00 rms(prec ) = 0.45334E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9755 5.5264 2.0391 1.5948 1.5948 0.9411 0.9411 0.7081 0.5937 0.5937 0.1068 0.4013 0.2855 0.2855 0.3144 0.2493 0.2054 0.2028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.48223790 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404994.00297518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.36773265 PAW double counting = 61933.60818790 -60309.70503474 entropy T*S EENTRO = -0.00759184 eigenvalues EBANDS = -2315.70533363 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.35914087 eV energy without entropy = -407.35154902 energy(sigma->0) = -407.35661025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14298 total energy-change (2. order) :-0.3891143E+01 (-0.2821147E+00) number of electron 674.0000011 magnetization 21.9571093 augmentation part 200.0453210 magnetization 16.9077150 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.060929 electrons x Angstroem Tr[quadrupol] -14322.663539 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction 1.782884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61498E+00 rms(broyden)= 0.61495E+00 rms(prec ) = 0.66218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9511 5.8124 2.0817 1.6286 1.6286 0.9460 0.9460 0.7021 0.5970 0.5970 0.4217 0.2854 0.2854 0.3177 0.1068 0.2492 0.2029 0.2056 0.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.43511354 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404968.48067183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.17042154 PAW double counting = 61874.86867363 -60251.58191312 entropy T*S EENTRO = -0.02456658 eigenvalues EBANDS = -2343.24097734 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.25028407 eV energy without entropy = -411.22571749 energy(sigma->0) = -411.24209521 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10533 total energy-change (2. order) :-0.1370063E+01 (-0.7770387E-02) number of electron 674.0000011 magnetization 22.0747961 augmentation part 200.0201498 magnetization 17.6041085 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.053251 electrons x Angstroem Tr[quadrupol] -14322.562731 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000083 eV added-field ion interaction 1.717082 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55930E+00 rms(broyden)= 0.55929E+00 rms(prec ) = 0.58620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9081 5.7718 2.0647 1.6170 1.6170 0.9443 0.9443 0.7076 0.5960 0.5960 0.4274 0.1068 0.2854 0.2854 0.3187 0.2492 0.2059 0.2029 0.1612 0.1516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.36933651 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404962.05670893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.77590884 PAW double counting = 61854.88929393 -60231.66889776 entropy T*S EENTRO = -0.02256673 eigenvalues EBANDS = -2349.51034922 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.62034727 eV energy without entropy = -412.59778053 energy(sigma->0) = -412.61282502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11041 total energy-change (2. order) :-0.2646318E+00 (-0.1290106E-02) number of electron 674.0000011 magnetization 22.4315711 augmentation part 200.0225276 magnetization 17.8964957 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.054230 electrons x Angstroem Tr[quadrupol] -14322.576275 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000086 eV added-field ion interaction 1.748671 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55985E+00 rms(broyden)= 0.55985E+00 rms(prec ) = 0.58816E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8777 5.7468 2.0697 1.6107 1.6107 0.9427 0.9427 0.7119 0.5954 0.5954 0.3574 0.4322 0.2854 0.2854 0.3195 0.1068 0.2491 0.2059 0.2029 0.1411 0.1411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.40092300 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404962.92240262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.51121798 PAW double counting = 61857.19797759 -60233.97596580 entropy T*S EENTRO = -0.02307107 eigenvalues EBANDS = -2348.67729422 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.88497905 eV energy without entropy = -412.86190799 energy(sigma->0) = -412.87728870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10204 total energy-change (2. order) : 0.7709408E-01 (-0.3755885E-03) number of electron 674.0000011 magnetization 21.7464685 augmentation part 200.0200318 magnetization 17.0206899 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.054788 electrons x Angstroem Tr[quadrupol] -14322.622160 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000088 eV added-field ion interaction 1.766663 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55675E+00 rms(broyden)= 0.55675E+00 rms(prec ) = 0.58579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8409 5.7427 2.0703 1.6103 1.6103 0.9426 0.9426 0.7118 0.5954 0.5954 0.4105 0.4316 0.2854 0.2854 0.3194 0.1068 0.2491 0.2059 0.2029 0.1460 0.0976 0.0976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.41891333 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404965.27824041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.59034580 PAW double counting = 61859.09290076 -60235.83316388 entropy T*S EENTRO = -0.02454060 eigenvalues EBANDS = -2346.37773606 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.80788498 eV energy without entropy = -412.78334438 energy(sigma->0) = -412.79970478 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10693 total energy-change (2. order) :-0.9438031E-01 (-0.6932856E-03) number of electron 674.0000011 magnetization 23.9938022 augmentation part 200.0213743 magnetization 19.6290890 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.057423 electrons x Angstroem Tr[quadrupol] -14322.563888 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000096 eV added-field ion interaction 1.851625 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56588E+00 rms(broyden)= 0.56588E+00 rms(prec ) = 0.59643E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9166 5.6086 2.0660 2.0517 1.5946 1.5946 0.9365 0.9365 0.7038 0.5976 0.5976 0.4920 0.4920 0.4251 0.1068 0.2854 0.2854 0.3198 0.2495 0.2360 0.2044 0.2023 0.1800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.50386620 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404961.92590817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.48936978 PAW double counting = 61856.93897065 -60233.72409431 entropy T*S EENTRO = -0.02116075 eigenvalues EBANDS = -2349.76694477 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.90226529 eV energy without entropy = -412.88110454 energy(sigma->0) = -412.89521171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13262 total energy-change (2. order) : 0.2891987E+00 (-0.3786769E-02) number of electron 674.0000011 magnetization 29.2330236 augmentation part 200.0270203 magnetization 23.5977451 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.042589 electrons x Angstroem Tr[quadrupol] -14322.749540 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000053 eV added-field ion interaction 1.500375 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53488E+00 rms(broyden)= 0.53488E+00 rms(prec ) = 0.56204E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1093 6.3342 5.5918 1.9815 1.5710 1.5710 0.8850 0.8850 0.8992 0.8992 0.7790 0.5968 0.5968 0.5294 0.1068 0.2855 0.2855 0.3331 0.2984 0.2551 0.2469 0.2048 0.2025 0.1762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.15265944 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404971.16143767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.83313845 PAW double counting = 61873.83496072 -60250.62325870 entropy T*S EENTRO = -0.02833141 eigenvalues EBANDS = -2340.22443353 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.61306660 eV energy without entropy = -412.58473520 energy(sigma->0) = -412.60362280 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16783 total energy-change (2. order) : 0.2663114E+00 (-0.2421996E-01) number of electron 674.0000011 magnetization 34.9878550 augmentation part 200.1203530 magnetization 26.3323157 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.017930 electrons x Angstroem Tr[quadrupol] -14322.799842 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.685167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56067E+00 rms(broyden)= 0.56065E+00 rms(prec ) = 0.60257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2027 8.3102 6.5223 1.9782 1.5930 1.5930 0.9275 0.9275 0.9375 0.9375 0.7586 0.5911 0.5911 0.5468 0.1068 0.2855 0.2855 0.3397 0.3088 0.2647 0.2482 0.2025 0.2047 0.2274 0.1769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.33749490 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404974.03957608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.65767513 PAW double counting = 61892.66688419 -60269.74923532 entropy T*S EENTRO = -0.01029034 eigenvalues EBANDS = -2336.81334373 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.34675516 eV energy without entropy = -412.33646482 energy(sigma->0) = -412.34332505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16496 total energy-change (2. order) : 0.5522242E+00 (-0.2298607E-01) number of electron 674.0000011 magnetization 35.6987432 augmentation part 200.1424721 magnetization 25.5489315 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.009878 electrons x Angstroem Tr[quadrupol] -14322.781914 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.377473 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75172E+00 rms(broyden)= 0.75170E+00 rms(prec ) = 0.78568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1370 7.7118 6.6420 1.9850 1.5897 1.5897 0.9272 0.9272 0.9187 0.9187 0.7777 0.5912 0.5912 0.5467 0.1068 0.2855 0.2855 0.3409 0.3095 0.2637 0.2482 0.2047 0.2025 0.2293 0.1768 0.0545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.02980787 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404973.76158595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.82072194 PAW double counting = 61909.53967588 -60286.95575140 entropy T*S EENTRO = -0.00024569 eigenvalues EBANDS = -2337.07078973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.79453099 eV energy without entropy = -411.79428530 energy(sigma->0) = -411.79444909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10801 total energy-change (2. order) :-0.2840716E+00 (-0.4190239E-03) number of electron 674.0000011 magnetization 25.1939397 augmentation part 200.1378986 magnetization 14.9733108 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.008955 electrons x Angstroem Tr[quadrupol] -14322.809840 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction 0.342211 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78737E+00 rms(broyden)= 0.78737E+00 rms(prec ) = 0.81966E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0537 8.0714 4.0123 2.0851 1.6317 1.6317 0.8503 0.9989 0.9989 0.8296 0.7665 0.7665 0.5752 0.5752 0.5630 0.4557 0.1068 0.2855 0.2855 0.3283 0.2963 0.2521 0.2469 0.1763 0.2047 0.2025 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.99454618 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404974.98282255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.59750509 PAW double counting = 61914.30338907 -60291.74621896 entropy T*S EENTRO = 0.00266931 eigenvalues EBANDS = -2335.85130685 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.07860263 eV energy without entropy = -412.08127194 energy(sigma->0) = -412.07949240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17498 total energy-change (2. order) :-0.1046373E+01 (-0.3947918E-01) number of electron 674.0000011 magnetization 18.8429098 augmentation part 200.1602430 magnetization 11.2527685 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.037949 electrons x Angstroem Tr[quadrupol] -14322.049996 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000042 eV added-field ion interaction 1.450133 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48636E+00 rms(broyden)= 0.48634E+00 rms(prec ) = 0.53180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1248 10.4595 2.1947 2.1947 2.1725 1.7751 1.7751 1.1107 1.1107 0.7457 0.7457 0.6854 0.6854 0.6061 0.6061 0.5779 0.1068 0.2855 0.2855 0.3609 0.3233 0.2883 0.2530 0.2463 0.2048 0.2025 0.1766 0.1907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.10242889 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404939.63979070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.88110022 PAW double counting = 61816.33367955 -60193.31259530 entropy T*S EENTRO = -0.01440581 eigenvalues EBANDS = -2372.07902863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.12497569 eV energy without entropy = -413.11056988 energy(sigma->0) = -413.12017375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 17162 total energy-change (2. order) :-0.7307836E+00 (-0.2558185E-01) number of electron 674.0000011 magnetization 13.1149366 augmentation part 200.1022239 magnetization 8.6226958 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.082307 electrons x Angstroem Tr[quadrupol] -14320.923869 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000198 eV added-field ion interaction 2.408454 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51831E+00 rms(broyden)= 0.51828E+00 rms(prec ) = 0.54238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2292 13.8283 2.1925 2.1925 2.1946 1.8080 1.8080 1.1846 1.1846 0.7661 0.7661 0.6696 0.6696 0.6050 0.6050 0.5797 0.4907 0.1068 0.2855 0.2855 0.3375 0.3092 0.2806 0.2507 0.2456 0.2048 0.2025 0.1765 0.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.06059319 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404895.96382133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.63351254 PAW double counting = 61772.35163477 -60149.62419518 entropy T*S EENTRO = -0.02494605 eigenvalues EBANDS = -2415.89217335 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.85575932 eV energy without entropy = -413.83081327 energy(sigma->0) = -413.84744397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16610 total energy-change (2. order) :-0.1227763E+01 (-0.1632979E-01) number of electron 674.0000011 magnetization 8.5778540 augmentation part 200.1159692 magnetization 6.4164100 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.103887 electrons x Angstroem Tr[quadrupol] -14320.107106 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000316 eV added-field ion interaction 2.729948 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49818E+00 rms(broyden)= 0.49816E+00 rms(prec ) = 0.51110E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 16.5945 2.0593 2.0593 2.1948 1.8043 1.8043 1.2379 1.2379 0.7768 0.7768 0.7007 0.7007 0.5921 0.5921 0.5688 0.5616 0.1068 0.2855 0.2855 0.3446 0.3139 0.2881 0.2506 0.2467 0.2024 0.2050 0.2082 0.1766 0.1861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.38196949 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404861.30857310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.04164008 PAW double counting = 61759.21203843 -60136.96673344 entropy T*S EENTRO = 0.00135058 eigenvalues EBANDS = -2450.04885020 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.08352207 eV energy without entropy = -415.08487265 energy(sigma->0) = -415.08397227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15326 total energy-change (2. order) :-0.7475597E+00 (-0.6757334E-02) number of electron 674.0000011 magnetization 6.7410165 augmentation part 200.1548085 magnetization 5.4084172 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.113751 electrons x Angstroem Tr[quadrupol] -14319.521323 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000379 eV added-field ion interaction 1.970978 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30220E+00 rms(broyden)= 0.30220E+00 rms(prec ) = 0.30849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2748 17.3891 2.0067 2.0067 2.1810 1.8052 1.8052 1.2575 1.2575 0.7650 0.7650 0.7026 0.7026 0.5839 0.5839 0.5684 0.5395 0.1068 0.3385 0.2855 0.2855 0.2889 0.2889 0.2535 0.2535 0.2446 0.1765 0.2033 0.2033 0.2071 0.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.62293709 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404837.67419224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.07473398 PAW double counting = 61752.45680398 -60130.49784523 entropy T*S EENTRO = 0.01734831 eigenvalues EBANDS = -2472.43450371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.83108173 eV energy without entropy = -415.84843004 energy(sigma->0) = -415.83686450 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12404 total energy-change (2. order) :-0.1784742E+00 (-0.1145048E-02) number of electron 674.0000011 magnetization 6.2725809 augmentation part 200.1678534 magnetization 5.1590906 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.115539 electrons x Angstroem Tr[quadrupol] -14319.280531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000391 eV added-field ion interaction 1.657232 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21265E+00 rms(broyden)= 0.21265E+00 rms(prec ) = 0.21788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2512 17.5478 2.0077 2.0077 2.1604 1.8093 1.8093 1.2620 1.2620 0.7566 0.7566 0.6847 0.6847 0.5851 0.5851 0.5763 0.5151 0.3679 0.3679 0.1068 0.2855 0.2855 0.3379 0.3069 0.2787 0.2503 0.2458 0.2048 0.2025 0.1890 0.1765 0.1703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.30917937 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404829.06548019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.83578324 PAW double counting = 61752.80635742 -60130.90616781 entropy T*S EENTRO = 0.01512849 eigenvalues EBANDS = -2480.60799250 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.00955590 eV energy without entropy = -416.02468439 energy(sigma->0) = -416.01459873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10388 total energy-change (2. order) :-0.5929002E-01 (-0.2243066E-03) number of electron 674.0000011 magnetization 4.7738740 augmentation part 200.1688703 magnetization 3.7283726 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.116925 electrons x Angstroem Tr[quadrupol] -14319.182785 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000400 eV added-field ion interaction 1.677111 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18937E+00 rms(broyden)= 0.18937E+00 rms(prec ) = 0.19511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2958 18.7347 1.9358 1.9358 1.9672 1.8228 1.8228 1.3009 1.3009 0.9728 0.9728 0.7691 0.7691 0.7171 0.7171 0.6041 0.6041 0.5805 0.5805 0.1068 0.2855 0.2855 0.3549 0.3217 0.3005 0.2652 0.2513 0.2455 0.2048 0.2025 0.1884 0.1765 0.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.32904869 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404825.77554901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.76729096 PAW double counting = 61758.66904567 -60136.80015976 entropy T*S EENTRO = 0.01329571 eigenvalues EBANDS = -2483.87545427 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.06884592 eV energy without entropy = -416.08214163 energy(sigma->0) = -416.07327782 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13998 total energy-change (2. order) :-0.2660565E+00 (-0.1737387E-02) number of electron 674.0000011 magnetization 3.4442836 augmentation part 200.1961169 magnetization 2.6763419 DIPCOR: dipole corrections for dipol direction 3 min pos 246, dipolmoment 0.000000 0.000000 0.119262 electrons x Angstroem Tr[quadrupol] -14318.589076 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000416 eV added-field ion interaction 0.998963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13489E+00 rms(broyden)= 0.13489E+00 rms(prec ) = 0.13890E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3361 20.2385 2.0815 2.0815 1.6822 1.6822 1.7106 1.7106 1.5830 1.0777 1.0777 0.7696 0.7696 0.7395 0.7395 0.5923 0.5923 0.5766 0.5766 0.4838 0.1068 0.2855 0.2855 0.3441 0.3180 0.2888 0.2593 0.2502 0.2458 0.2048 0.2025 0.1887 0.1765 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.65088467 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404806.48475908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.38704180 PAW double counting = 61791.07391927 -60169.56915992 entropy T*S EENTRO = 0.00709645 eigenvalues EBANDS = -2502.00356168 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.33490241 eV energy without entropy = -416.34199886 energy(sigma->0) = -416.33726789 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13781 total energy-change (2. order) :-0.2133336E+00 (-0.1507868E-02) number of electron 674.0000011 magnetization 2.6146003 augmentation part 200.2186719 magnetization 2.1408321 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.148201 electrons x Angstroem Tr[quadrupol] -14318.281407 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000643 eV added-field ion interaction 6.547506 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10916E+00 rms(broyden)= 0.10916E+00 rms(prec ) = 0.11405E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3501 21.1824 2.3313 2.3313 1.6519 1.6519 1.7770 1.7770 1.4339 1.0950 1.0950 0.7772 0.7772 0.7486 0.7486 0.5915 0.5915 0.5945 0.5775 0.5775 0.1068 0.2855 0.2855 0.3522 0.3239 0.2954 0.2706 0.2514 0.2463 0.2353 0.2048 0.2025 0.1886 0.1765 0.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.19920134 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404786.23060051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05074256 PAW double counting = 61813.53867010 -60192.31596190 entropy T*S EENTRO = 0.00252894 eigenvalues EBANDS = -2527.39645263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.54823602 eV energy without entropy = -416.55076496 energy(sigma->0) = -416.54907900 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12464 total energy-change (2. order) :-0.1093015E+00 (-0.7602782E-03) number of electron 674.0000011 magnetization 2.1827604 augmentation part 200.2266995 magnetization 1.8911748 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.169624 electrons x Angstroem Tr[quadrupol] -14318.011094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000842 eV added-field ion interaction 10.024430 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10029E+00 rms(broyden)= 0.10029E+00 rms(prec ) = 0.10549E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 21.6731 2.4408 2.4408 1.6437 1.6437 1.7659 1.7659 1.4263 1.1274 1.1274 0.8590 0.8590 0.7072 0.7072 0.5982 0.5982 0.6091 0.6091 0.6106 0.4050 0.1068 0.2855 0.2855 0.3416 0.3124 0.2888 0.2594 0.2508 0.2454 0.2048 0.2025 0.1766 0.1888 0.1687 0.1838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.67592601 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404772.44318541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.87092444 PAW double counting = 61820.99216829 -60199.84471291 entropy T*S EENTRO = 0.00026340 eigenvalues EBANDS = -2544.51255737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.65753747 eV energy without entropy = -416.65780086 energy(sigma->0) = -416.65762527 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11476 total energy-change (2. order) :-0.3079378E-01 (-0.4037953E-03) number of electron 674.0000011 magnetization 1.5434789 augmentation part 200.2268960 magnetization 1.3383074 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.176349 electrons x Angstroem Tr[quadrupol] -14317.771526 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000910 eV added-field ion interaction 11.474225 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78151E-01 rms(broyden)= 0.78150E-01 rms(prec ) = 0.80074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 22.4188 2.5133 2.5133 1.6447 1.6447 1.7018 1.7018 1.5552 1.0907 1.0907 0.9767 0.9767 0.7233 0.7233 0.6804 0.6804 0.6016 0.6016 0.6538 0.5108 0.1068 0.2855 0.2855 0.3519 0.3204 0.3078 0.2787 0.2542 0.2497 0.2461 0.2048 0.2025 0.1886 0.1765 0.1698 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.12565326 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404763.58352158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.81112538 PAW double counting = 61820.43836245 -60199.23755912 entropy T*S EENTRO = -0.00036762 eigenvalues EBANDS = -2554.84566011 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.68833125 eV energy without entropy = -416.68796363 energy(sigma->0) = -416.68820871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11509 total energy-change (2. order) :-0.6772388E-01 (-0.4802605E-03) number of electron 674.0000011 magnetization 1.0388081 augmentation part 200.2262152 magnetization 0.9472601 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.173548 electrons x Angstroem Tr[quadrupol] -14317.429490 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000881 eV added-field ion interaction 11.291927 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63141E-01 rms(broyden)= 0.63140E-01 rms(prec ) = 0.66050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3605 22.9979 2.5474 2.5474 1.6518 1.6518 1.9452 1.6365 1.6365 1.1903 1.0525 1.0525 0.7430 0.7430 0.7744 0.7744 0.7369 0.7369 0.5996 0.5996 0.5136 0.4428 0.1068 0.2855 0.2855 0.3452 0.3183 0.2947 0.2732 0.2528 0.2482 0.2452 0.2048 0.2025 0.1886 0.1765 0.1688 0.1660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.94338387 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404753.63041473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.73096311 PAW double counting = 61811.29452575 -60189.92875002 entropy T*S EENTRO = -0.00098460 eigenvalues EBANDS = -2564.76841459 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75605513 eV energy without entropy = -416.75507053 energy(sigma->0) = -416.75572693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11601 total energy-change (2. order) :-0.8768211E-01 (-0.5036536E-03) number of electron 674.0000011 magnetization 0.3276138 augmentation part 200.2303489 magnetization 0.3118885 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 0.170630 electrons x Angstroem Tr[quadrupol] -14317.092375 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000852 eV added-field ion interaction 10.593021 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47437E-01 rms(broyden)= 0.47436E-01 rms(prec ) = 0.48770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 23.9054 2.9155 2.9155 2.2777 1.6754 1.6754 1.5246 1.5246 1.3684 1.1452 1.1452 0.8207 0.8207 0.7411 0.7411 0.7199 0.7199 0.5991 0.5991 0.5743 0.5743 0.1068 0.2855 0.2855 0.3619 0.3360 0.3166 0.2933 0.2672 0.2511 0.2466 0.2439 0.2048 0.2025 0.1886 0.1765 0.1688 0.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.24450658 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404744.18001985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.64034415 PAW double counting = 61802.70898953 -60181.18095594 entropy T*S EENTRO = -0.00061199 eigenvalues EBANDS = -2573.67962581 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.84373724 eV energy without entropy = -416.84312525 energy(sigma->0) = -416.84353324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12190 total energy-change (2. order) :-0.7349174E-01 (-0.7711303E-03) number of electron 674.0000011 magnetization -0.2082661 augmentation part 200.2312659 magnetization -0.1175600 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.171727 electrons x Angstroem Tr[quadrupol] -14316.722151 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000863 eV added-field ion interaction 9.636362 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63752E-01 rms(broyden)= 0.63751E-01 rms(prec ) = 0.72954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4063 24.3812 3.8376 2.3951 2.3951 1.6825 1.6825 1.5128 1.5128 1.5124 1.1854 1.1854 0.8584 0.8584 0.7331 0.7331 0.7353 0.7353 0.5985 0.5985 0.5936 0.5936 0.4473 0.1068 0.2855 0.2855 0.3497 0.3290 0.3139 0.2953 0.2659 0.2513 0.2448 0.2448 0.2048 0.2025 0.1886 0.1765 0.1688 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.28783657 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404733.79516186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.56812320 PAW double counting = 61796.00057899 -60174.32997191 entropy T*S EENTRO = -0.00018949 eigenvalues EBANDS = -2583.25208057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.91722898 eV energy without entropy = -416.91703949 energy(sigma->0) = -416.91716582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11768 total energy-change (2. order) :-0.5700110E-02 (-0.5428974E-03) number of electron 674.0000011 magnetization -0.4964309 augmentation part 200.2299147 magnetization -0.3146156 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.164060 electrons x Angstroem Tr[quadrupol] -14316.392977 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000787 eV added-field ion interaction 8.227118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.52715E-01 rms(broyden)= 0.52714E-01 rms(prec ) = 0.57293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4225 24.7499 4.9608 1.6819 1.6819 2.0574 2.0574 1.9904 1.5095 1.5095 1.1909 1.1909 0.8811 0.8811 0.8521 0.8521 0.7325 0.7325 0.5969 0.5969 0.6384 0.5918 0.5453 0.1068 0.3784 0.2855 0.2855 0.3430 0.3191 0.3030 0.2853 0.2637 0.2509 0.2457 0.2441 0.2048 0.2025 0.1886 0.1765 0.1688 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.87866816 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404725.47863779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.54441574 PAW double counting = 61799.32753253 -60177.67051007 entropy T*S EENTRO = 0.00033869 eigenvalues EBANDS = -2590.12837243 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.92292909 eV energy without entropy = -416.92326778 energy(sigma->0) = -416.92304199 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12134 total energy-change (2. order) :-0.9085624E-01 (-0.7005184E-03) number of electron 674.0000011 magnetization -0.7115834 augmentation part 200.2332878 magnetization -0.4830470 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.149606 electrons x Angstroem Tr[quadrupol] -14316.113837 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000655 eV added-field ion interaction 7.055947 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43252E-01 rms(broyden)= 0.43251E-01 rms(prec ) = 0.45757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4306 25.0690 5.5668 2.2433 2.2433 1.6805 1.6805 1.9531 1.5288 1.5288 1.0775 1.0775 1.0341 1.0341 0.8268 0.8268 0.7337 0.7337 0.5963 0.5963 0.6591 0.5595 0.5595 0.4779 0.1068 0.2855 0.2855 0.3547 0.3389 0.3197 0.2958 0.2741 0.2591 0.2508 0.2447 0.2445 0.2048 0.2025 0.1886 0.1765 0.1688 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.70762961 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404718.09081122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.43154577 PAW double counting = 61805.27497830 -60183.71382936 entropy T*S EENTRO = 0.00020002 eigenvalues EBANDS = -2596.22713453 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.01378533 eV energy without entropy = -417.01398535 energy(sigma->0) = -417.01385201 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11769 total energy-change (2. order) :-0.7289121E-01 (-0.5101394E-03) number of electron 674.0000011 magnetization -0.6773173 augmentation part 200.2355877 magnetization -0.4299217 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.137297 electrons x Angstroem Tr[quadrupol] -14315.927229 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000551 eV added-field ion interaction 6.065765 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39802E-01 rms(broyden)= 0.39801E-01 rms(prec ) = 0.42344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4573 25.2658 6.5526 2.4810 2.4810 2.0286 1.6797 1.6797 1.5341 1.5341 1.0752 1.0752 1.1292 1.1292 0.8221 0.8221 0.7328 0.7328 0.5970 0.5970 0.6716 0.6447 0.6447 0.5340 0.4371 0.1068 0.2855 0.2855 0.3493 0.3268 0.3140 0.2951 0.2678 0.2518 0.2467 0.2467 0.2434 0.2048 0.2025 0.1886 0.1765 0.1688 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.71755170 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404713.29445059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.35542335 PAW double counting = 61803.33254401 -60181.77620740 entropy T*S EENTRO = 0.00077889 eigenvalues EBANDS = -2600.02595258 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08667654 eV energy without entropy = -417.08745543 energy(sigma->0) = -417.08693617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11946 total energy-change (2. order) :-0.7257794E-01 (-0.4642763E-03) number of electron 674.0000011 magnetization -0.5220971 augmentation part 200.2356335 magnetization -0.3087493 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.124792 electrons x Angstroem Tr[quadrupol] -14315.824474 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000456 eV added-field ion interaction 5.140967 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32760E-01 rms(broyden)= 0.32760E-01 rms(prec ) = 0.33984E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4909 25.2111 8.3652 2.5513 2.5513 2.2410 1.6802 1.6802 1.5116 1.5116 1.1884 1.1884 1.1194 1.1194 0.8402 0.8402 0.7309 0.7309 0.7042 0.7042 0.5973 0.5973 0.6642 0.5520 0.5520 0.1068 0.3721 0.2855 0.2855 0.3446 0.3169 0.3138 0.2933 0.2675 0.2048 0.2025 0.2513 0.2463 0.2445 0.2421 0.1886 0.1765 0.1688 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.79284935 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404711.30194319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.29478522 PAW double counting = 61802.19599213 -60180.62526312 entropy T*S EENTRO = 0.00068175 eigenvalues EBANDS = -2601.11999271 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.15925448 eV energy without entropy = -417.15993623 energy(sigma->0) = -417.15948173 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11694 total energy-change (2. order) :-0.7463214E-01 (-0.3066039E-03) number of electron 674.0000011 magnetization -0.4042792 augmentation part 200.2314049 magnetization -0.2476738 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.109907 electrons x Angstroem Tr[quadrupol] -14315.765531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000353 eV added-field ion interaction 4.199818 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24009E-01 rms(broyden)= 0.24008E-01 rms(prec ) = 0.26086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4873 25.1766 8.9554 2.6799 2.6799 2.2064 1.6803 1.6803 1.4821 1.4821 1.1697 1.1697 1.1331 1.1331 0.8526 0.8526 0.7307 0.7307 0.7894 0.7894 0.6789 0.5972 0.5972 0.5737 0.5737 0.1068 0.3885 0.2855 0.2855 0.3583 0.3442 0.3219 0.3064 0.2919 0.2673 0.2048 0.2025 0.2512 0.2462 0.2439 0.2423 0.1886 0.1765 0.1688 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.85180209 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404710.90809670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22799690 PAW double counting = 61804.08806740 -60182.53848226 entropy T*S EENTRO = 0.00019982 eigenvalues EBANDS = -2600.55900999 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23388663 eV energy without entropy = -417.23408645 energy(sigma->0) = -417.23395324 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10973 total energy-change (2. order) :-0.4761201E-01 (-0.9821612E-04) number of electron 674.0000011 magnetization -0.3076439 augmentation part 200.2305950 magnetization -0.1894769 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.103233 electrons x Angstroem Tr[quadrupol] -14315.754491 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000312 eV added-field ion interaction 3.636804 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18636E-01 rms(broyden)= 0.18636E-01 rms(prec ) = 0.20273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 24.8100 9.5162 2.5372 2.5372 1.6873 1.6873 1.8914 1.5454 1.5454 0.9306 0.9306 0.7306 0.7306 0.8533 0.8533 0.6364 0.6364 0.6265 0.6265 0.5319 0.4040 0.4040 0.1399 0.3667 0.3295 0.3295 0.3179 0.1657 0.1687 0.1765 0.1881 0.2021 0.2065 0.2930 0.2916 0.2673 0.2517 0.2442 0.2442 0.2418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.28883039 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404711.24294206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18138915 PAW double counting = 61803.23038944 -60181.69907017 entropy T*S EENTRO = -0.00007758 eigenvalues EBANDS = -2599.64365389 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.28149864 eV energy without entropy = -417.28142105 energy(sigma->0) = -417.28147278 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10937 total energy-change (2. order) :-0.4405336E-01 (-0.6584303E-04) number of electron 674.0000011 magnetization -0.2555084 augmentation part 200.2307724 magnetization -0.1683945 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.097564 electrons x Angstroem Tr[quadrupol] -14315.751030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000278 eV added-field ion interaction 3.145983 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15301E-01 rms(broyden)= 0.15301E-01 rms(prec ) = 0.15707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5449 24.8378 10.4592 2.7545 2.7545 1.7154 1.7154 1.9303 1.6059 1.6059 0.9511 0.9511 0.7487 0.7487 0.8224 0.8224 0.7309 0.7309 0.6233 0.6233 0.5351 0.4540 0.4540 0.1429 0.3690 0.3655 0.1657 0.1687 0.1764 0.3274 0.3274 0.3113 0.2934 0.1881 0.2066 0.2021 0.2717 0.2667 0.2516 0.2418 0.2446 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.79804256 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404711.67161897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.13785490 PAW double counting = 61801.07394680 -60179.55203410 entropy T*S EENTRO = -0.00022970 eigenvalues EBANDS = -2598.71514958 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.32555200 eV energy without entropy = -417.32532230 energy(sigma->0) = -417.32547543 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10974 total energy-change (2. order) :-0.2566283E-01 (-0.4099712E-04) number of electron 674.0000011 magnetization -0.1885398 augmentation part 200.2325814 magnetization -0.1146723 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.092344 electrons x Angstroem Tr[quadrupol] -14315.726751 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000249 eV added-field ion interaction 2.702138 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11405E-01 rms(broyden)= 0.11405E-01 rms(prec ) = 0.11746E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5395 24.7420 11.0478 2.7512 2.7512 1.7226 1.7226 2.0413 1.6396 1.6396 0.9939 0.9939 0.8448 0.8448 0.7585 0.7585 0.7644 0.7644 0.6258 0.6258 0.5034 0.5034 0.4557 0.4249 0.3714 0.1436 0.3457 0.3297 0.3214 0.3112 0.2929 0.1657 0.1687 0.1764 0.1881 0.2021 0.2065 0.2684 0.2653 0.2515 0.2415 0.2446 0.2438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.35422625 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404711.42193775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.11144388 PAW double counting = 61800.06317732 -60178.54008424 entropy T*S EENTRO = -0.00029501 eigenvalues EBANDS = -2598.52138137 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35121483 eV energy without entropy = -417.35091982 energy(sigma->0) = -417.35111649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10360 total energy-change (2. order) :-0.8362618E-02 (-0.1417629E-04) number of electron 674.0000011 magnetization -0.1449020 augmentation part 200.2322837 magnetization -0.0859530 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.088854 electrons x Angstroem Tr[quadrupol] -14315.722328 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000231 eV added-field ion interaction 2.600018 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79115E-02 rms(broyden)= 0.79113E-02 rms(prec ) = 0.89225E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5257 24.6430 11.3020 2.8178 2.8178 1.7098 1.7098 2.2490 1.6397 1.6397 0.9726 0.9726 0.8643 0.8643 0.7566 0.7566 0.7858 0.7858 0.6345 0.6345 0.5364 0.5364 0.4542 0.4542 0.3739 0.3606 0.1570 0.1656 0.1685 0.1762 0.3290 0.3244 0.3187 0.1882 0.2997 0.2903 0.2020 0.2068 0.2675 0.2562 0.2515 0.2413 0.2443 0.2443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.25212428 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404711.55125520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10548007 PAW double counting = 61800.07773418 -60178.54287907 entropy T*S EENTRO = -0.00032735 eigenvalues EBANDS = -2598.30409045 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.35957744 eV energy without entropy = -417.35925009 energy(sigma->0) = -417.35946833 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8404 total energy-change (2. order) :-0.3445238E-02 (-0.5284987E-05) number of electron 674.0000011 magnetization -0.0933682 augmentation part 200.2314351 magnetization -0.0472480 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.086839 electrons x Angstroem Tr[quadrupol] -14315.714072 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000221 eV added-field ion interaction 2.281969 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61017E-02 rms(broyden)= 0.61016E-02 rms(prec ) = 0.71052E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5130 24.5677 11.4490 3.3768 2.4260 2.4260 1.6813 1.6813 1.6351 1.6351 1.0751 0.9045 0.9045 0.7581 0.7581 0.8415 0.7545 0.7545 0.6455 0.6455 0.5463 0.5463 0.5307 0.5307 0.4200 0.3700 0.3700 0.3282 0.3282 0.1659 0.1697 0.1745 0.1745 0.3133 0.1896 0.2017 0.2069 0.2922 0.2884 0.2679 0.2561 0.2513 0.2455 0.2417 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.93408617 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404711.85970279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10396618 PAW double counting = 61800.05098731 -60178.51038170 entropy T*S EENTRO = -0.00033694 eigenvalues EBANDS = -2597.68527699 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36302268 eV energy without entropy = -417.36268574 energy(sigma->0) = -417.36291037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8475 total energy-change (2. order) :-0.2812962E-02 (-0.5662467E-05) number of electron 674.0000011 magnetization -0.0606594 augmentation part 200.2309969 magnetization -0.0307233 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.084923 electrons x Angstroem Tr[quadrupol] -14315.709348 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000211 eV added-field ion interaction 1.978227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.41616E-02 rms(broyden)= 0.41614E-02 rms(prec ) = 0.45843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3150 13.1813 11.9800 3.7875 1.6098 1.6098 2.1336 2.1336 1.4322 1.4322 0.9361 0.9361 1.0461 0.7254 0.7254 0.7646 0.7646 0.6050 0.6050 0.5455 0.4744 0.3692 0.3515 0.3515 0.1657 0.1688 0.1737 0.3322 0.1884 0.1951 0.2193 0.2193 0.3192 0.2912 0.2912 0.2770 0.2723 0.2523 0.2412 0.2464 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.63035422 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404712.30046033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10315943 PAW double counting = 61799.94765907 -60178.40419220 entropy T*S EENTRO = -0.00034392 eigenvalues EBANDS = -2596.94564801 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36583564 eV energy without entropy = -417.36549172 energy(sigma->0) = -417.36572100 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8460 total energy-change (2. order) :-0.1584503E-02 (-0.5710960E-05) number of electron 674.0000011 magnetization -0.0308301 augmentation part 200.2309497 magnetization -0.0127823 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.081732 electrons x Angstroem Tr[quadrupol] -14315.859311 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000195 eV added-field ion interaction 4.830185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.34548E-02 rms(broyden)= 0.34546E-02 rms(prec ) = 0.39842E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3155 12.7830 12.7830 3.9571 2.1744 2.1744 1.5445 1.5445 1.5558 1.5558 1.0526 0.9313 0.9313 0.8417 0.7175 0.7175 0.7032 0.7032 0.5587 0.5587 0.5434 0.3851 0.3763 0.3616 0.3616 0.3414 0.3322 0.1606 0.1660 0.1686 0.1777 0.1890 0.2051 0.3138 0.2952 0.2760 0.2708 0.2357 0.2526 0.2420 0.2461 0.2461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.48232688 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404712.80588825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10419602 PAW double counting = 61799.99060851 -60178.44651632 entropy T*S EENTRO = -0.00031895 eigenvalues EBANDS = -2599.29546413 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36742015 eV energy without entropy = -417.36710119 energy(sigma->0) = -417.36731383 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7248 total energy-change (2. order) :-0.4080231E-03 (-0.2173066E-05) number of electron 674.0000011 magnetization -0.0267969 augmentation part 200.2308913 magnetization -0.0161155 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.078971 electrons x Angstroem Tr[quadrupol] -14315.929361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000182 eV added-field ion interaction 6.080781 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29621E-02 rms(broyden)= 0.29619E-02 rms(prec ) = 0.40230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 12.8274 12.8274 4.0980 2.1991 2.1991 1.5245 1.5245 1.6082 1.6082 0.9495 0.9495 1.0369 1.0369 0.7347 0.7347 0.7892 0.7892 0.5871 0.5871 0.5449 0.4221 0.4221 0.1374 0.3670 0.3670 0.3548 0.1657 0.1687 0.1764 0.3306 0.1888 0.2036 0.3163 0.2980 0.2980 0.2709 0.2661 0.2518 0.2465 0.2429 0.2400 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.73293655 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404712.97497000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10441626 PAW double counting = 61800.29160606 -60178.74984299 entropy T*S EENTRO = -0.00034233 eigenvalues EBANDS = -2600.37526780 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36782817 eV energy without entropy = -417.36748584 energy(sigma->0) = -417.36771406 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6716 total energy-change (2. order) :-0.3344727E-03 (-0.8813574E-06) number of electron 674.0000011 magnetization -0.0203580 augmentation part 200.2309416 magnetization -0.0109730 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 0.078254 electrons x Angstroem Tr[quadrupol] -14315.965052 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction 6.725950 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16263E-02 rms(broyden)= 0.16259E-02 rms(prec ) = 0.18920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3117 13.0453 13.0453 4.1956 2.2906 2.1323 1.5083 1.5083 1.5405 1.5405 1.4640 0.9405 0.9405 0.9894 0.8304 0.8304 0.7234 0.7234 0.5893 0.5893 0.5436 0.5436 0.1037 0.4187 0.3653 0.3653 0.3762 0.3525 0.1657 0.1687 0.1763 0.1882 0.2034 0.3266 0.3192 0.3038 0.2958 0.2708 0.2661 0.2518 0.2465 0.2425 0.2401 0.2401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.37810895 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404713.04700500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10423178 PAW double counting = 61800.42539744 -60178.88524149 entropy T*S EENTRO = -0.00032842 eigenvalues EBANDS = -2600.94696200 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36816264 eV energy without entropy = -417.36783422 energy(sigma->0) = -417.36805317 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5979 total energy-change (2. order) :-0.1052930E-03 (-0.4481790E-06) number of electron 674.0000011 magnetization -0.0152801 augmentation part 200.2308918 magnetization -0.0073284 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 0.078123 electrons x Angstroem Tr[quadrupol] -14315.978464 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction 6.947783 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12484E-02 rms(broyden)= 0.12480E-02 rms(prec ) = 0.13482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3133 14.5035 12.4744 4.1640 2.3629 1.5058 1.5058 2.0576 1.6366 1.5070 1.5070 0.9659 0.9659 0.9508 0.8460 0.8460 0.7133 0.7133 0.6251 0.6251 0.5736 0.5736 0.0664 0.4223 0.4223 0.3815 0.3795 0.3640 0.1659 0.1686 0.1761 0.1871 0.1992 0.2038 0.3318 0.3189 0.3022 0.2960 0.2603 0.2675 0.2695 0.2492 0.2434 0.2434 0.2420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.59994213 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404713.14608538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10454403 PAW double counting = 61800.56404070 -60179.02502166 entropy T*S EENTRO = -0.00033101 eigenvalues EBANDS = -2601.06899282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36826794 eV energy without entropy = -417.36793692 energy(sigma->0) = -417.36815760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5588 total energy-change (2. order) :-0.8124643E-04 (-0.2781458E-06) number of electron 674.0000011 magnetization -0.0137674 augmentation part 200.2307337 magnetization -0.0075607 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.077831 electrons x Angstroem Tr[quadrupol] -14315.990981 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction 7.154043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11827E-02 rms(broyden)= 0.11823E-02 rms(prec ) = 0.13872E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1748 10.6383 8.2304 3.8642 1.7524 1.7524 2.3617 1.9144 1.9144 0.9241 0.9241 1.0474 1.0474 0.7339 0.7339 0.7906 0.7422 0.7422 0.5785 0.5785 0.0707 0.4892 0.4892 0.3834 0.3629 0.1657 0.1686 0.1760 0.1884 0.1935 0.3322 0.3192 0.3068 0.2895 0.2895 0.2674 0.2619 0.2376 0.2428 0.2428 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.80620381 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404713.26994411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10501366 PAW double counting = 61800.53797740 -60178.99863993 entropy T*S EENTRO = -0.00033167 eigenvalues EBANDS = -2601.15226443 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36834918 eV energy without entropy = -417.36801751 energy(sigma->0) = -417.36823862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4529 total energy-change (2. order) :-0.1610106E-03 (-0.1136343E-06) number of electron 674.0000011 magnetization -0.0187902 augmentation part 200.2306654 magnetization -0.0132627 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 0.077726 electrons x Angstroem Tr[quadrupol] -14315.988329 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction 7.144451 eV (added to PSCEN) Broyden mixing: rms(total) = 0.97974E-03 rms(broyden)= 0.97927E-03 rms(prec ) = 0.10435E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1788 11.1021 8.1254 3.8492 1.7479 1.7479 2.4264 2.0139 2.0139 1.2017 1.1413 0.9498 0.9498 0.8094 0.7228 0.7228 0.7441 0.7441 0.5998 0.5998 0.4996 0.4996 0.0701 0.4075 0.3804 0.1657 0.1686 0.1760 0.1874 0.1939 0.3390 0.3321 0.3090 0.3090 0.2921 0.2921 0.2679 0.2609 0.2373 0.2429 0.2429 0.2454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1360.79661159 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404713.30417836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10513962 PAW double counting = 61800.55490614 -60179.01572383 entropy T*S EENTRO = -0.00033469 eigenvalues EBANDS = -2601.10856675 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36851019 eV energy without entropy = -417.36817550 energy(sigma->0) = -417.36839863 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3923 total energy-change (2. order) :-0.3780513E-03 (-0.9670597E-07) number of electron 674.0000011 magnetization -0.0200398 augmentation part 200.2307007 magnetization -0.0136392 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.077626 electrons x Angstroem Tr[quadrupol] -14315.994005 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000176 eV added-field ion interaction 7.366869 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10013E-02 rms(broyden)= 0.10008E-02 rms(prec ) = 0.10138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1879 11.3601 8.2935 3.7323 2.6861 1.7425 1.7425 2.2194 1.9819 1.4817 0.9785 0.9785 1.0713 0.7398 0.7398 0.8160 0.7368 0.7368 0.6114 0.6114 0.0671 0.5871 0.5030 0.5030 0.3815 0.3598 0.1657 0.1684 0.1760 0.1834 0.1892 0.3339 0.3260 0.3073 0.3037 0.2891 0.2891 0.2680 0.2606 0.2370 0.2428 0.2428 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.01903084 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404713.25898435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10464943 PAW double counting = 61800.53529789 -60178.99609122 entropy T*S EENTRO = -0.00033521 eigenvalues EBANDS = -2601.37609171 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36888824 eV energy without entropy = -417.36855303 energy(sigma->0) = -417.36877651 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4068 total energy-change (2. order) :-0.3398574E-03 (-0.1068010E-06) number of electron 674.0000011 magnetization -0.0168145 augmentation part 200.2307039 magnetization -0.0102659 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 0.077751 electrons x Angstroem Tr[quadrupol] -14315.988480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000177 eV added-field ion interaction 7.378715 eV (added to PSCEN) Broyden mixing: rms(total) = 0.93292E-03 rms(broyden)= 0.93243E-03 rms(prec ) = 0.94196E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1987 11.3886 8.3095 3.5279 3.5279 1.7914 1.7914 2.3180 1.8445 1.8445 0.9625 0.9625 1.0485 0.7484 0.7484 0.7848 0.7848 0.7427 0.7427 0.6026 0.6026 0.0684 0.5154 0.5154 0.4350 0.3824 0.1657 0.1684 0.1760 0.1818 0.1890 0.3473 0.3315 0.3206 0.3081 0.2888 0.2888 0.2911 0.2680 0.2604 0.2370 0.2428 0.2428 0.2455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.03087624 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404713.23016804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10430591 PAW double counting = 61800.57672680 -60179.03799412 entropy T*S EENTRO = -0.00033770 eigenvalues EBANDS = -2601.41627328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36922810 eV energy without entropy = -417.36889041 energy(sigma->0) = -417.36911554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4402 total energy-change (2. order) :-0.2624168E-03 (-0.1329754E-06) number of electron 674.0000011 magnetization -0.0106636 augmentation part 200.2306743 magnetization -0.0050880 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.078127 electrons x Angstroem Tr[quadrupol] -14315.912226 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000179 eV added-field ion interaction 6.015748 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75549E-03 rms(broyden)= 0.75489E-03 rms(prec ) = 0.78059E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2093 11.3739 8.5910 4.1210 3.6593 1.7668 1.7668 2.3228 1.9599 1.9599 0.9547 0.9547 1.0454 0.8641 0.8641 0.7253 0.7253 0.7273 0.7273 0.6415 0.5776 0.5776 0.0692 0.4902 0.4902 0.3839 0.3571 0.1657 0.1686 0.1760 0.1828 0.1891 0.3386 0.3284 0.3141 0.3081 0.2897 0.2897 0.2676 0.2676 0.2589 0.2369 0.2426 0.2426 0.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.66790682 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404713.22194496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10415409 PAW double counting = 61800.59840508 -60179.05992156 entropy T*S EENTRO = -0.00033682 eigenvalues EBANDS = -2600.06138926 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36949052 eV energy without entropy = -417.36915370 energy(sigma->0) = -417.36937825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3913 total energy-change (2. order) :-0.1199953E-03 (-0.8137418E-07) number of electron 674.0000011 magnetization -0.0043824 augmentation part 200.2306395 magnetization -0.0004749 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.078061 electrons x Angstroem Tr[quadrupol] -14315.873245 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 5.311963 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50213E-03 rms(broyden)= 0.50123E-03 rms(prec ) = 0.51097E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0933 11.4379 4.3663 3.8636 2.9418 2.1513 1.1232 1.1232 1.6443 1.0226 1.0226 1.0305 1.0249 1.0249 0.7454 0.7194 0.7194 0.0390 0.6235 0.5094 0.5094 0.5558 0.4938 0.4938 0.3949 0.3671 0.3614 0.1655 0.1682 0.1804 0.1895 0.3268 0.3136 0.3037 0.2732 0.2712 0.2606 0.2356 0.2477 0.2427 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.96412209 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404713.23014803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10418965 PAW double counting = 61800.58741574 -60179.04884497 entropy T*S EENTRO = -0.00033823 eigenvalues EBANDS = -2599.34964286 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36961051 eV energy without entropy = -417.36927229 energy(sigma->0) = -417.36949777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4045 total energy-change (2. order) :-0.5749052E-04 (-0.6867167E-07) number of electron 674.0000011 magnetization -0.0036221 augmentation part 200.2305739 magnetization -0.0013843 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.078053 electrons x Angstroem Tr[quadrupol] -14315.835965 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 4.612760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28965E-03 rms(broyden)= 0.28808E-03 rms(prec ) = 0.29991E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1171 11.4704 5.3786 4.0952 2.9136 2.2233 1.6352 1.1342 1.1342 1.2404 1.0342 1.0342 1.1015 0.8937 0.8135 0.8135 0.7467 0.6487 0.5235 0.5235 0.0382 0.5707 0.5056 0.5056 0.4052 0.3767 0.3626 0.1684 0.1653 0.1806 0.1893 0.3277 0.3137 0.3037 0.2763 0.2723 0.2678 0.2339 0.2453 0.2453 0.2434 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1358.26491936 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404713.24528299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10430203 PAW double counting = 61800.56371783 -60179.02485367 entropy T*S EENTRO = -0.00033763 eigenvalues EBANDS = -2598.63576901 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36966800 eV energy without entropy = -417.36933038 energy(sigma->0) = -417.36955546 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3033 total energy-change (2. order) :-0.8979149E-04 (-0.2541721E-07) number of electron 674.0000011 magnetization -0.0033561 augmentation part 200.2305771 magnetization -0.0015851 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.078036 electrons x Angstroem Tr[quadrupol] -14315.810192 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 4.146106 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28850E-03 rms(broyden)= 0.28693E-03 rms(prec ) = 0.29996E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1270 11.4841 5.8803 4.2600 2.9704 2.3910 1.6664 1.1231 1.1231 1.5105 1.0088 1.0088 1.0939 0.8474 0.8474 0.7857 0.7857 0.0379 0.5481 0.5481 0.6176 0.5388 0.5388 0.5158 0.5158 0.3842 0.3636 0.1655 0.1684 0.1811 0.1852 0.1893 0.3280 0.3326 0.3089 0.3037 0.2723 0.2701 0.2600 0.2429 0.2429 0.2463 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.79826542 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404713.24511674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10425069 PAW double counting = 61800.52781105 -60178.98886653 entropy T*S EENTRO = -0.00033848 eigenvalues EBANDS = -2598.16939930 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36975780 eV energy without entropy = -417.36941931 energy(sigma->0) = -417.36964497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3012 total energy-change (2. order) :-0.8792284E-04 (-0.2516559E-07) number of electron 674.0000011 magnetization -0.0033545 augmentation part 200.2305752 magnetization -0.0019079 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.078019 electrons x Angstroem Tr[quadrupol] -14315.796420 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 3.912447 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24429E-03 rms(broyden)= 0.24243E-03 rms(prec ) = 0.24610E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 11.4896 5.6067 5.6067 3.0498 2.4896 1.6770 1.5864 1.1169 1.1169 1.0618 1.0618 1.1187 0.8995 0.8301 0.8301 0.8083 0.0388 0.5467 0.5467 0.6642 0.6642 0.5916 0.5262 0.5262 0.3970 0.3753 0.3584 0.1683 0.1743 0.1653 0.1811 0.1895 0.3286 0.3231 0.3088 0.3043 0.2722 0.2704 0.2581 0.2425 0.2425 0.2466 0.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1357.56460635 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404713.23869801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10417472 PAW double counting = 61800.49959340 -60178.96053898 entropy T*S EENTRO = -0.00033804 eigenvalues EBANDS = -2597.94228125 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36984572 eV energy without entropy = -417.36950768 energy(sigma->0) = -417.36973304 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3614 total energy-change (2. order) :-0.1016206E-03 (-0.5979614E-07) number of electron 674.0000011 magnetization -0.0044935 augmentation part 200.2305973 magnetization -0.0032310 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.078063 electrons x Angstroem Tr[quadrupol] -14315.758251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 3.215896 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20092E-03 rms(broyden)= 0.19866E-03 rms(prec ) = 0.20424E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1941 11.6278 6.5630 6.5630 3.0763 2.5511 1.8362 1.6487 1.1134 1.1134 1.2121 1.0054 1.0054 1.0633 0.8735 0.8735 0.7406 0.7221 0.7221 0.5416 0.5416 0.0366 0.5788 0.5277 0.5277 0.4625 0.3925 0.3674 0.1652 0.1681 0.1704 0.1803 0.1895 0.3464 0.3262 0.3166 0.3102 0.3048 0.2722 0.2705 0.2575 0.2472 0.2428 0.2428 0.2421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.86805549 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404713.21783764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10402229 PAW double counting = 61800.50799574 -60178.96911597 entropy T*S EENTRO = -0.00033792 eigenvalues EBANDS = -2597.26636541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36994734 eV energy without entropy = -417.36960941 energy(sigma->0) = -417.36983470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3587 total energy-change (2. order) :-0.6471363E-04 (-0.6534041E-07) number of electron 674.0000011 magnetization -0.0027475 augmentation part 200.2306098 magnetization -0.0014294 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.078077 electrons x Angstroem Tr[quadrupol] -14315.697289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 2.051706 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20197E-03 rms(broyden)= 0.19973E-03 rms(prec ) = 0.20353E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2416 11.0664 7.5865 6.8537 3.0025 2.3230 1.8280 1.5429 1.2952 0.9274 0.9274 0.9670 0.7820 0.7820 0.8227 0.8227 0.6881 0.0366 0.5705 0.5705 0.5335 0.4228 0.4228 0.4235 0.3865 0.3641 0.1653 0.1685 0.1726 0.1806 0.2196 0.3333 0.3178 0.3043 0.3043 0.2822 0.2711 0.2426 0.2442 0.2520 0.2580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.70386501 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404713.19980259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10389724 PAW double counting = 61800.50537620 -60178.96655458 entropy T*S EENTRO = -0.00033783 eigenvalues EBANDS = -2596.12009158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37001205 eV energy without entropy = -417.36967423 energy(sigma->0) = -417.36989944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2995 total energy-change (2. order) :-0.1486010E-04 (-0.2600596E-07) number of electron 674.0000011 magnetization -0.0023547 augmentation part 200.2305912 magnetization -0.0016156 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 0.077997 electrons x Angstroem Tr[quadrupol] -14315.661228 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 1.351460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12378E-03 rms(broyden)= 0.12008E-03 rms(prec ) = 0.12828E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2393 11.0787 7.7639 7.1270 2.9911 2.3640 1.8328 1.5982 1.3147 0.9502 0.9502 0.9698 0.7957 0.7957 0.8149 0.8149 0.6818 0.0399 0.4602 0.4602 0.5707 0.5707 0.5230 0.4896 0.4047 0.1653 0.1684 0.1728 0.1802 0.3736 0.3644 0.2195 0.3321 0.3184 0.3123 0.2939 0.2819 0.2710 0.2426 0.2442 0.2516 0.2584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.00361954 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404713.20669404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10395805 PAW double counting = 61800.51837165 -60178.97951417 entropy T*S EENTRO = -0.00033831 eigenvalues EBANDS = -2595.41306571 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37002691 eV energy without entropy = -417.36968860 energy(sigma->0) = -417.36991414 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2599 total energy-change (2. order) :-0.8394025E-05 (-0.1411173E-07) number of electron 674.0000011 magnetization -0.0023547 augmentation part 200.2305912 magnetization -0.0016156 DIPCOR: dipole corrections for dipol direction 3 min pos 248, dipolmoment 0.000000 0.000000 0.077971 electrons x Angstroem Tr[quadrupol] -14315.649191 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000178 eV added-field ion interaction 1.118369 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.77052916 Ewald energy TEWEN = 354857.65300278 -Hartree energ DENC = -404713.20602156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.10396982 PAW double counting = 61800.52989606 -60178.99107866 entropy T*S EENTRO = -0.00033836 eigenvalues EBANDS = -2595.18062784 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.37003531 eV energy without entropy = -417.36969694 energy(sigma->0) = -417.36992252 -------------------------------------------------------------------------------------------------------- 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 -73.9464 2 -73.9361 3 -73.9433 4 -73.9524 5 -73.9424 6 -73.9400 7 -73.9412 8 -73.9371 9 -73.9601 10 -73.9371 11 -73.9483 12 -73.9349 13 -73.9520 14 -73.9541 15 -73.9506 16 -73.9410 17 -74.4653 18 -74.4739 19 -74.4509 20 -74.4579 21 -74.4615 22 -74.4627 23 -74.4516 24 -74.4716 25 -74.4564 26 -74.4586 27 -74.4667 28 -74.4627 29 -74.4729 30 -74.4731 31 -74.4711 32 -74.4618 33 -74.4700 34 -74.4572 35 -74.4822 36 -74.4653 37 -74.4633 38 -74.4523 39 -74.4599 40 -74.4685 41 -74.4514 42 -74.4511 43 -74.4589 44 -74.4477 45 -74.4451 46 -74.4614 47 -74.5035 48 -74.4533 49 -73.9319 50 -73.9478 51 -73.9835 52 -73.9637 53 -74.1168 54 -73.9074 55 -73.9536 56 -73.9593 57 -73.9618 58 -73.9400 59 -73.9560 60 -73.9342 61 -73.9577 62 -73.9752 63 -73.9181 64 -73.9568 65 -40.6920 66 -40.1118 67 -39.4632 68 -40.1394 69 -77.0491 70 -76.7229 71 -77.0737 72 -75.5181 73 -94.8590 E-fermi : -0.2957 XC(G=0): -5.1198 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aborting loop because EDIFF is reached ---------------------------------------- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.75528 E6 (eV) : -19.9666 E8 (eV) : -17.7887 % 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 390271.03952389951.85124************ -251.94858 -227.55667 -11.98394 Hartree400541.60559400243.58567************ -181.53116 -182.26118 24.28012 E(xc) -2991.60351 -2991.53209 -3009.64690 -0.26237 -0.20135 -0.14533 Local ************************809289.35821 419.23741 411.14179 -18.74791 n-local 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-.178E+02 -.139E-04 -.758E-04 0.722E-03 ----------------------------------------------------------------------------------------------- -.377E+02 -.878E+01 0.209E+02 -.227E-12 0.355E-13 -.200E-10 0.377E+02 0.878E+01 -.208E+02 -.892E-04 -.463E-03 -.144E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.99392 6.36275 0.02960 0.002239 0.003145 -0.009646 9.61050 8.76453 0.02411 0.003511 0.001060 -0.001968 8.22532 6.36413 0.03498 0.002001 0.002438 -0.006301 6.83765 8.76343 0.03859 0.004909 0.002043 0.004097 12.37898 3.96179 0.03122 -0.000792 0.002802 -0.012516 10.99693 1.56008 0.03536 -0.003624 0.001250 -0.006026 9.61050 3.96316 0.03305 0.002737 -0.000462 -0.002676 2.67985 1.56136 0.02295 0.001332 -0.001986 -0.006483 15.15425 8.76382 0.04308 -0.001068 0.001573 0.000424 13.76528 6.36478 0.02936 0.002418 0.003646 -0.010943 12.37980 8.76402 0.03127 0.000437 0.002069 -0.004688 5.45343 6.36333 0.03370 -0.000072 0.004123 -0.011516 8.22382 1.56148 0.03306 0.004125 0.000179 -0.003962 6.84031 3.96184 0.03683 0.002003 0.001809 -0.014383 5.45210 1.56042 0.03162 0.004870 0.001190 -0.010255 4.06636 3.96130 0.02880 0.000847 0.004126 -0.023451 12.37953 7.15972 2.32382 0.002760 -0.002984 -0.006362 10.99129 4.75725 2.33000 0.016096 -0.010388 -0.013153 9.60883 7.16212 2.32609 0.003785 -0.002138 -0.012726 13.76512 4.75905 2.31518 -0.005196 -0.010529 -0.023721 10.99455 9.55842 2.32818 0.003652 0.003320 -0.003949 4.06596 2.35588 2.31977 -0.008146 -0.001393 -0.025601 8.22617 9.55848 2.32353 0.001022 0.009568 -0.012973 12.37994 2.35226 2.32487 0.002653 -0.003767 -0.004903 8.22373 4.75996 2.33208 -0.003706 -0.003312 -0.017818 6.83575 7.15704 2.33592 -0.005370 -0.003630 -0.015680 5.45248 4.75776 2.32359 -0.009420 -0.012169 -0.026223 15.15518 7.15690 2.33234 -0.001973 -0.004332 -0.006925 9.61151 2.35441 2.32845 0.001737 -0.009606 -0.000486 13.76585 9.55891 2.33137 0.000462 -0.010273 0.001360 6.83918 2.35686 2.32927 -0.008034 -0.003034 -0.010625 16.53984 9.54740 2.34533 -0.002726 -0.007386 0.004223 5.45620 3.14572 4.57493 -0.011847 -0.014053 0.001688 4.05864 5.54648 4.56305 -0.000072 -0.006117 0.017748 2.66442 3.14470 4.56531 -0.000161 -0.004428 0.001581 12.37173 5.54713 4.57356 0.009674 -0.007028 0.005888 6.84158 0.75425 4.58785 0.000509 -0.007074 0.015092 10.99430 7.95166 4.58424 -0.005554 -0.006759 0.016031 4.06377 0.75215 4.58284 -0.000647 -0.001232 0.007073 13.76561 7.95960 4.58236 0.000227 -0.012654 0.017434 9.60912 5.54735 4.58825 -0.002481 -0.004918 -0.007900 8.23562 3.14837 4.58775 -0.010376 -0.005383 0.000771 6.83606 5.54613 4.58279 -0.014813 0.004003 0.016930 10.98825 3.14722 4.59222 0.005680 -0.016763 0.015940 8.22322 7.95747 4.58231 -0.001443 -0.008214 0.012287 1.28871 0.74574 4.58741 -0.012053 0.001937 0.014771 5.45168 7.93529 4.61950 -0.001187 -0.033886 0.042950 9.61148 0.74892 4.59284 -0.003865 -0.017402 0.023041 6.84886 3.91587 6.87074 0.007303 0.004865 0.013442 5.44984 1.53247 6.88701 -0.004590 0.003292 -0.030144 4.03462 3.90564 6.81876 0.009150 -0.010353 -0.012309 8.22463 1.53975 6.90212 -0.013589 -0.009511 -0.016014 5.44657 6.32146 6.88126 -0.031410 -0.033649 0.091642 15.14186 8.75050 6.89884 0.000089 -0.020508 -0.013664 13.73695 6.35049 6.84233 0.006009 -0.021825 -0.010784 12.37352 8.74974 6.88753 0.002587 -0.014746 -0.008730 2.66845 1.53071 6.88367 -0.001826 0.008009 -0.019535 12.36451 3.94123 6.88554 -0.000292 -0.011403 -0.034194 10.98936 1.54236 6.89464 -0.007390 -0.008507 0.000019 9.60851 3.93877 6.91970 -0.026534 0.004662 -0.003617 9.60750 8.74321 6.88633 -0.011528 -0.006772 -0.015199 8.23245 6.34925 6.86262 -0.023183 -0.059883 0.036562 6.84064 8.75016 6.89681 -0.009737 -0.023732 -0.011899 10.98674 6.34415 6.88917 0.005986 -0.004773 -0.025097 8.49120 3.32468 9.51192 0.101691 -0.548686 -0.699573 8.11607 5.36338 8.94483 -0.126215 0.029339 0.120394 5.49171 4.85507 9.58182 -0.096329 0.174275 0.175152 4.87133 6.30422 9.58119 -0.095185 -0.728197 -0.279125 8.01889 5.66095 9.91260 0.486324 0.684675 -0.808816 4.86950 5.45192 9.06726 0.158562 0.974707 0.564162 8.54067 3.30006 10.49077 0.176730 -0.206214 -0.273736 6.30594 4.33595 11.08759 0.677256 -0.122649 -0.568737 7.77436 4.59348 11.04811 -1.148942 0.130602 1.924332 ----------------------------------------------------------------------------------- total drift: -0.000431 0.000011 -0.000350 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.1253140024 eV energy without entropy= -455.1249756377 energy(sigma->0) = -455.12520121 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.215 7.201 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 0.375 0.213 7.203 7.791 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 7.198 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.837 29 0.365 0.273 7.196 7.834 30 0.366 0.274 7.196 7.836 31 0.366 0.274 7.197 7.836 32 0.365 0.273 7.198 7.836 33 0.366 0.274 7.198 7.838 34 0.366 0.274 7.200 7.841 35 0.367 0.275 7.196 7.838 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.198 7.835 38 0.365 0.272 7.198 7.835 39 0.365 0.272 7.198 7.835 40 0.366 0.273 7.197 7.836 41 0.365 0.273 7.199 7.837 42 0.366 0.272 7.199 7.837 43 0.366 0.274 7.198 7.838 44 0.365 0.273 7.199 7.837 45 0.365 0.272 7.201 7.838 46 0.365 0.273 7.197 7.836 47 0.366 0.275 7.189 7.829 48 0.365 0.273 7.198 7.836 49 0.375 0.216 7.217 7.809 50 0.375 0.215 7.203 7.793 51 0.371 0.213 7.215 7.799 52 0.377 0.217 7.201 7.794 53 0.356 0.223 7.191 7.770 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 0.217 7.207 7.800 61 0.376 0.215 7.201 7.793 62 0.380 0.222 7.213 7.815 63 0.373 0.212 7.207 7.792 64 0.375 0.215 7.202 7.792 65 1.159 0.645 0.355 2.158 66 1.108 0.634 0.318 2.060 67 1.123 0.659 0.333 2.115 68 1.148 0.591 0.333 2.072 69 0.150 0.638 0.000 0.788 70 0.148 0.637 0.000 0.785 71 0.151 0.635 0.000 0.786 72 0.153 0.626 0.000 0.779 73 0.515 0.676 0.106 1.297 -------------------------------------------------- tot 29.34 21.36 462.29 512.98 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): 6106.661 User time (sec): 4896.660 System time (sec): 1210.002 Elapsed time (sec): 6119.702 Maximum memory used (kb): 219460. Average memory used (kb): N/A Minor page faults: 321720 Major page faults: 7 Voluntary context switches: 3399