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 2024.09.26 23:37:34 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80 21 2.81 3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80 25 2.80 4 0.161 0.913 0.001- 6 2.77 12 2.77 8 2.77 9 2.77 3 2.77 2 2.77 26 2.79 23 2.79 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.80 32 2.81 7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80 29 2.81 8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80 22 2.80 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80 32 2.80 10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 28 2.80 17 2.80 11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.001- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 27 2.80 28 2.80 13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80 30 2.80 14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79 31 2.81 15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80 21 2.80 16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79 22 2.81 17 0.744 0.746 0.080- 19 2.77 36 2.77 40 2.77 21 2.77 30 2.77 38 2.77 28 2.77 20 2.77 18 2.77 1 2.80 10 2.80 11 2.80 18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78 44 2.78 5 2.80 7 2.80 1 2.80 19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 25 2.78 26 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.994 0.496 0.079- 34 2.75 18 2.77 36 2.77 24 2.77 28 2.77 17 2.77 27 2.77 22 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 23 2.77 30 2.77 17 2.77 39 2.77 38 2.77 31 2.77 37 2.77 22 2.77 11 2.80 15 2.80 2 2.81 22 0.245 0.246 0.080- 33 2.76 35 2.76 27 2.77 31 2.77 23 2.77 39 2.77 24 2.77 21 2.77 20 2.77 15 2.80 8 2.80 16 2.81 23 0.245 0.996 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78 46 2.78 4 2.79 8 2.80 2 2.80 24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.76 20 2.77 22 2.77 18 2.77 29 2.77 46 2.77 32 2.78 6 2.80 8 2.80 5 2.81 25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 42 2.77 31 2.77 27 2.77 26 2.77 29 2.78 19 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78 47 2.78 4 2.79 3 2.79 12 2.80 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77 33 2.78 14 2.79 16 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 17 2.77 30 2.77 27 2.77 47 2.78 9 2.79 12 2.80 10 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78 48 2.78 6 2.79 13 2.80 7 2.81 30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 31 2.77 29 2.77 17 2.77 28 2.77 48 2.77 32 2.77 9 2.80 13 2.80 11 2.80 31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77 37 2.78 13 2.80 15 2.80 14 2.81 32 0.995 0.995 0.080- 46 2.76 47 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.81 33 0.329 0.329 0.158- 49 2.76 22 2.76 31 2.76 37 2.77 39 2.77 43 2.77 34 2.78 35 2.78 42 2.78 27 2.78 51 2.79 50 2.82 34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 33 2.78 47 2.78 40 2.78 43 2.78 53 2.79 51 2.80 55 2.80 35 0.078 0.328 0.157- 24 2.76 44 2.76 22 2.76 51 2.77 46 2.77 39 2.77 36 2.77 34 2.77 33 2.78 20 2.78 58 2.81 57 2.82 36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77 38 2.78 40 2.78 58 2.81 64 2.81 37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 21 2.77 39 2.77 38 2.77 42 2.77 48 2.77 31 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 21 2.77 41 2.77 17 2.77 45 2.77 37 2.77 19 2.77 40 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.80 39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 37 2.77 46 2.77 23 2.77 38 2.77 50 2.80 61 2.80 57 2.81 40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 47 2.77 38 2.77 55 2.78 34 2.78 36 2.78 54 2.81 56 2.81 41 0.579 0.578 0.157- 18 2.75 36 2.76 62 2.76 25 2.76 19 2.77 38 2.77 42 2.77 43 2.78 44 2.78 45 2.79 60 2.80 64 2.81 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 37 2.77 25 2.77 41 2.77 49 2.78 33 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78 45 2.78 62 2.79 53 2.79 49 2.80 44 0.829 0.327 0.158- 46 2.76 24 2.76 35 2.76 29 2.76 48 2.77 42 2.77 36 2.77 18 2.78 41 2.78 60 2.79 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77 43 2.78 41 2.79 61 2.82 63 2.82 46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 47 2.77 24 2.77 23 2.78 57 2.80 63 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.76 32 2.77 48 2.77 43 2.77 45 2.77 40 2.77 46 2.77 34 2.78 28 2.78 26 2.78 63 2.80 54 2.81 48 0.828 0.078 0.158- 40 2.77 42 2.77 44 2.77 32 2.77 46 2.77 47 2.77 30 2.77 37 2.77 29 2.78 52 2.80 59 2.80 54 2.80 49 0.412 0.410 0.235- 66 2.70 33 2.76 52 2.77 50 2.77 42 2.78 60 2.79 53 2.79 51 2.80 43 2.80 62 2.81 50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80 33 2.82 51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.77 55 2.78 50 2.78 33 2.79 53 2.79 49 2.80 34 2.80 52 0.662 0.161 0.237- 54 2.76 49 2.77 56 2.77 59 2.77 50 2.78 60 2.78 48 2.80 37 2.80 42 2.82 53 0.161 0.662 0.235- 47 2.76 54 2.77 63 2.78 49 2.79 55 2.79 51 2.79 62 2.79 34 2.79 43 2.79 54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 47 2.81 40 2.81 55 0.910 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 58 2.78 40 2.78 51 2.78 53 2.79 34 2.80 56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 37 2.80 38 2.80 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.81 35 2.82 58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 57 2.78 55 2.78 44 2.80 35 2.81 36 2.81 59 0.912 0.161 0.237- 60 2.76 63 2.76 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.663 0.411 0.236- 58 2.75 66 2.76 59 2.76 64 2.77 52 2.78 49 2.79 44 2.79 62 2.80 42 2.80 41 2.80 61 0.411 0.912 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80 45 2.82 62 0.412 0.664 0.235- 66 2.10 61 2.75 64 2.75 45 2.76 41 2.76 63 2.76 43 2.79 53 2.79 60 2.80 49 2.81 63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.80 45 2.82 64 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81 41 2.81 65 0.556 0.385 0.324- 69 1.39 71 1.48 66 1.87 66 0.454 0.564 0.299- 69 1.11 65 1.87 62 2.10 49 2.70 60 2.76 67 0.250 0.503 0.329- 70 1.00 68 1.59 68 0.103 0.643 0.328- 70 0.99 67 1.59 69 0.437 0.514 0.330- 66 1.11 65 1.39 70 0.151 0.544 0.318- 68 0.99 67 1.00 71 0.608 0.359 0.372- 65 1.48 72 0.319 0.494 0.393- 73 0.475 0.444 0.401- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6660 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660789430 0.663083300 0.000689840 0.411017010 0.913072710 0.000515780 0.410998000 0.663154050 0.000713110 0.160801060 0.913134320 0.000898730 0.910772980 0.412946220 0.000734920 0.911158890 0.162741360 0.001041330 0.661071030 0.412937200 0.000803310 0.161071150 0.163013020 0.000739860 0.910823110 0.913055410 0.001033540 0.910552520 0.663206110 0.000573090 0.660789990 0.912979390 0.000747590 0.160786480 0.663139620 0.000566110 0.661057770 0.162695320 0.000911370 0.411186460 0.412800270 0.000695760 0.411050590 0.162828650 0.000912670 0.160971880 0.412834220 0.000629480 0.744397820 0.745894260 0.079778460 0.744792830 0.495559810 0.079781400 0.494535270 0.746188440 0.079655070 0.994426280 0.495801960 0.079429440 0.494652050 0.995774050 0.079950610 0.244897620 0.246041940 0.079949260 0.244664550 0.996347200 0.079658160 0.995121630 0.245572700 0.079922580 0.494739740 0.495736160 0.079557290 0.244327130 0.745901860 0.079571390 0.244642400 0.495592130 0.079389960 0.994518760 0.745694000 0.079700680 0.744989850 0.245338680 0.079885340 0.744387890 0.995774080 0.080071200 0.494631830 0.245742550 0.079940040 0.994853090 0.995327950 0.080304500 0.328535540 0.328517410 0.157592620 0.077807290 0.578368780 0.156728690 0.077971970 0.328375310 0.157483450 0.827978880 0.578156730 0.157305160 0.578086900 0.078745040 0.157908400 0.577998160 0.828771860 0.157715120 0.327888450 0.079136770 0.157767500 0.827742480 0.829366880 0.157527340 0.578815150 0.578461820 0.157128430 0.579392500 0.328120960 0.157248960 0.328177870 0.578886300 0.156687810 0.829204020 0.327469300 0.157571680 0.327117970 0.830567870 0.156980380 0.078002030 0.078798040 0.157912270 0.078207010 0.828501510 0.157889870 0.828487290 0.078402850 0.158012160 0.412379040 0.410329290 0.235305110 0.411641820 0.160623750 0.237078700 0.159774360 0.410798920 0.235664390 0.661968510 0.161059920 0.237037850 0.161284410 0.661904180 0.235487980 0.910976930 0.911847520 0.237233460 0.909509410 0.662449910 0.235514330 0.661211590 0.911846600 0.237079640 0.161211340 0.161092610 0.237081190 0.910970490 0.411443690 0.236797920 0.911593710 0.161272450 0.237314890 0.663130180 0.411285480 0.236294210 0.411347070 0.912379300 0.236909180 0.411915510 0.664390010 0.234631480 0.161441510 0.912344860 0.237040990 0.661495920 0.662031150 0.236855090 0.556487590 0.384841480 0.323767900 0.454040890 0.564060010 0.298875590 0.249835470 0.503194770 0.328968170 0.103012020 0.643274850 0.328070190 0.437462540 0.513908330 0.329545500 0.150762510 0.544361820 0.318389740 0.607761480 0.358502120 0.371881510 0.318791700 0.494447290 0.393349750 0.475267540 0.444072770 0.401394930 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716666 0.034716666 0.034420550 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000 0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550 length of vectors 11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006552 -0.01735833 0.00000000 0.222 0.03006552 0.01735833 0.00000000 0.222 0.00000000 0.03471667 0.00000000 0.222 -0.03006552 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66078943 0.66308330 0.00068984 0.41101701 0.91307271 0.00051578 0.41099800 0.66315405 0.00071311 0.16080106 0.91313432 0.00089873 0.91077298 0.41294622 0.00073492 0.91115889 0.16274136 0.00104133 0.66107103 0.41293720 0.00080331 0.16107115 0.16301302 0.00073986 0.91082311 0.91305541 0.00103354 0.91055252 0.66320611 0.00057309 0.66078999 0.91297939 0.00074759 0.16078648 0.66313962 0.00056611 0.66105777 0.16269532 0.00091137 0.41118646 0.41280027 0.00069576 0.41105059 0.16282865 0.00091267 0.16097188 0.41283422 0.00062948 0.74439782 0.74589426 0.07977846 0.74479283 0.49555981 0.07978140 0.49453527 0.74618844 0.07965507 0.99442628 0.49580196 0.07942944 0.49465205 0.99577405 0.07995061 0.24489762 0.24604194 0.07994926 0.24466455 0.99634720 0.07965816 0.99512163 0.24557270 0.07992258 0.49473974 0.49573616 0.07955729 0.24432713 0.74590186 0.07957139 0.24464240 0.49559213 0.07938996 0.99451876 0.74569400 0.07970068 0.74498985 0.24533868 0.07988534 0.74438789 0.99577408 0.08007120 0.49463183 0.24574255 0.07994004 0.99485309 0.99532795 0.08030450 0.32853554 0.32851741 0.15759262 0.07780729 0.57836878 0.15672869 0.07797197 0.32837531 0.15748345 0.82797888 0.57815673 0.15730516 0.57808690 0.07874504 0.15790840 0.57799816 0.82877186 0.15771512 0.32788845 0.07913677 0.15776750 0.82774248 0.82936688 0.15752734 0.57881515 0.57846182 0.15712843 0.57939250 0.32812096 0.15724896 0.32817787 0.57888630 0.15668781 0.82920402 0.32746930 0.15757168 0.32711797 0.83056787 0.15698038 0.07800203 0.07879804 0.15791227 0.07820701 0.82850151 0.15788987 0.82848729 0.07840285 0.15801216 0.41237904 0.41032929 0.23530511 0.41164182 0.16062375 0.23707870 0.15977436 0.41079892 0.23566439 0.66196851 0.16105992 0.23703785 0.16128441 0.66190418 0.23548798 0.91097693 0.91184752 0.23723346 0.90950941 0.66244991 0.23551433 0.66121159 0.91184660 0.23707964 0.16121134 0.16109261 0.23708119 0.91097049 0.41144369 0.23679792 0.91159371 0.16127245 0.23731489 0.66313018 0.41128548 0.23629421 0.41134707 0.91237930 0.23690918 0.41191551 0.66439001 0.23463148 0.16144151 0.91234486 0.23704099 0.66149592 0.66203115 0.23685509 0.55648759 0.38484148 0.32376790 0.45404089 0.56406001 0.29887559 0.24983547 0.50319477 0.32896817 0.10301202 0.64327485 0.32807019 0.43746254 0.51390833 0.32954550 0.15076251 0.54436182 0.31838974 0.60776148 0.35850212 0.37188151 0.31879170 0.49444729 0.39334975 0.47526754 0.44407277 0.40139493 position of ions in cartesian coordinates (Angst): 11.00187423 6.36661843 0.02004152 9.61847622 8.76690084 0.01498465 8.23285408 6.36729774 0.02071757 6.84469879 8.76749239 0.02611027 12.38679442 3.96491815 0.02135120 11.00407504 1.56256709 0.03025315 9.61832412 3.96483155 0.02333809 2.68943396 1.56517544 0.02149472 15.15968007 8.76673474 0.03002683 13.77165318 6.36779759 0.01664965 12.38716671 8.76600483 0.02171929 5.45870423 6.36715919 0.01644686 8.23097396 1.56212503 0.02647750 6.84712006 3.96351681 0.02021351 5.45990872 1.56340521 0.02651526 4.07320449 3.96384278 0.01828791 12.38789036 7.16173087 2.31775669 11.00455349 4.75813554 2.31784210 9.61932027 7.16455545 2.31417191 13.77355669 4.76046056 2.30761682 11.00418014 9.56096077 2.32275806 4.07907616 2.36238064 2.32271884 8.23577120 9.56646389 2.31426168 12.39413278 2.35787521 2.32194372 8.23321773 4.75982878 2.31133117 6.84369925 7.16180384 2.31174081 5.45961536 4.75844587 2.30646983 15.15984582 7.15980807 2.31549699 9.61964972 2.35562826 2.32086181 13.77297634 9.56096106 2.32626149 6.84619447 2.35950603 2.32245098 16.54738562 9.55667752 2.33303942 5.46355991 3.15427186 4.57844572 4.06879949 5.55322888 4.55334647 2.68479919 3.15290749 4.57527407 12.38470066 5.55119288 4.57009432 6.84571020 0.75607337 4.58761990 11.00246189 7.95748316 4.58200464 4.07395679 0.75983458 4.58352641 13.77465041 7.96319627 4.57654918 9.62393880 5.55412221 4.56495989 8.24258799 3.15046533 4.56846157 6.84750167 5.55819787 4.55215881 11.00861064 3.14420840 4.57783737 8.23093466 7.97472762 4.56065868 1.30161356 0.75658225 4.58773233 5.45982922 7.95488739 4.58708155 9.61997712 0.75278782 4.59063437 6.84664432 3.93979161 6.83618100 5.45424087 1.54223478 6.88770807 4.04864512 3.94430078 6.84661895 8.23200549 1.54642268 6.88652128 5.45737613 6.35529706 6.84149382 15.15468958 8.75513714 6.89220422 13.75589637 6.36053691 6.84225935 12.38556138 8.75512830 6.88773538 2.68034254 1.54673656 6.88778041 12.38065499 3.95049156 6.87955073 11.00075302 1.54846330 6.89456996 9.63199748 3.94897250 6.86491674 9.61829168 8.76024304 6.88278310 8.24987790 6.37916485 6.81661043 6.84742306 8.75991236 6.88661250 11.00387448 6.35651617 6.88121166 8.30307088 3.69506947 9.40623842 8.16074348 5.41584271 8.68305678 5.55933525 4.83144289 9.55731881 4.70804529 6.17642687 9.53123032 7.69892770 4.93430953 9.57409164 4.68913080 5.22670982 9.24998990 8.72552842 3.44217115 10.80405484 6.27535479 4.74745364 11.42775900 7.73093804 4.26378086 11.66149088 -------------------------------------------------------------------------------------------------------- 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 4617 (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 : 8984 total energy-change (2. order) : 0.4216379E+04 (-0.2537011E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14396.057307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005118 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742148 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403639.26912589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.65783237 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00237307 eigenvalues EBANDS = 2486.11695726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4216.37913140 eV energy without entropy = 4216.37675832 energy(sigma->0) = 4216.37834037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11008 total energy-change (2. order) :-0.4317786E+04 (-0.3912039E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14396.057307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005118 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742148 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403639.26912589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.65783237 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.00213494 eigenvalues EBANDS = -1831.66863903 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.40670302 eV energy without entropy = -101.40883796 energy(sigma->0) = -101.40741467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) :-0.3237102E+03 (-0.3018869E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14396.057307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005118 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742148 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403639.26912589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.65783237 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01088573 eigenvalues EBANDS = -2155.38759218 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.11690539 eV energy without entropy = -425.12779112 energy(sigma->0) = -425.12053397 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10728 total energy-change (2. order) :-0.8660781E+01 (-0.8549903E+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 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14396.057307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005118 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742148 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403639.26912589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.65783237 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01078336 eigenvalues EBANDS = -2164.04827065 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.77768623 eV energy without entropy = -433.78846959 energy(sigma->0) = -433.78128068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11112 total energy-change (2. order) :-0.3013195E+00 (-0.3005521E+00) number of electron 674.0000009 magnetization 69.8526519 augmentation part 188.0823206 magnetization 53.7720214 DIPCOR: dipole corrections for dipol direction 3 min pos 238, dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem Tr[quadrupol] -14396.057307 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.005118 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96737E+01 rms(broyden)= 0.96733E+01 rms(prec ) = 0.97576E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65742148 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403639.26912589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.65783237 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01063388 eigenvalues EBANDS = -2164.34944067 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.07900572 eV energy without entropy = -434.08963960 energy(sigma->0) = -434.08255035 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9661 total energy-change (2. order) : 0.3867823E+02 (-0.1077191E+02) number of electron 674.0000010 magnetization 67.9401990 augmentation part 200.5406903 magnetization 51.7607430 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 1.151249 electrons x Angstroem Tr[quadrupol] -14381.682975 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.038774 eV added-field ion interaction 13.109400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80563E+01 rms(broyden)= 0.80550E+01 rms(prec ) = 0.90002E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7154 0.7154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.72292994 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -402754.09088236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19054619 PAW double counting = 51792.49197181 -50084.55430244 entropy T*S EENTRO = 0.00434092 eigenvalues EBANDS = -2938.52713134 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -395.40077787 eV energy without entropy = -395.40511880 energy(sigma->0) = -395.40222485 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11463 total energy-change (2. order) :-0.4360093E+03 (-0.4138611E+02) number of electron 674.0000008 magnetization 66.6860895 augmentation part 181.4587964 magnetization 48.2260513 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -7.112565 electrons x Angstroem Tr[quadrupol] -14395.715617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.479980 eV added-field ion interaction -271.982555 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14966E+02 rms(broyden)= 0.14965E+02 rms(prec ) = 0.20732E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4771 0.8393 0.1149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1080.18976929 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403605.02772468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.19117978 PAW double counting = 54385.03576250 -52697.21854650 entropy T*S EENTRO = -0.00707270 eigenvalues EBANDS = -2206.93515858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -831.41004149 eV energy without entropy = -831.40296879 energy(sigma->0) = -831.40768392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9981 total energy-change (2. order) : 0.3546747E+03 (-0.9807122E+01) number of electron 674.0000009 magnetization 63.0578707 augmentation part 194.2797252 magnetization 51.9044292 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 0.471770 electrons x Angstroem Tr[quadrupol] -14402.806038 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006511 eV added-field ion interaction 13.817611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86801E+01 rms(broyden)= 0.86798E+01 rms(prec ) = 0.97645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5604 1.2418 0.2997 0.1397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.46340345 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403508.36890315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.82946944 PAW double counting = 55885.93279194 -54218.34577811 entropy T*S EENTRO = 0.00622349 eigenvalues EBANDS = -2214.61426856 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.73531211 eV energy without entropy = -476.74153560 energy(sigma->0) = -476.73738661 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10274 total energy-change (2. order) : 0.4985939E+02 (-0.7005118E+01) number of electron 674.0000009 magnetization 59.3500679 augmentation part 199.9691409 magnetization 49.5651312 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -1.040319 electrons x Angstroem Tr[quadrupol] -14377.541480 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.031662 eV added-field ion interaction -36.677585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64536E+01 rms(broyden)= 0.64533E+01 rms(prec ) = 0.88861E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7282 1.8669 0.6432 0.2911 0.1115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.94305722 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -402741.90028200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.06146971 PAW double counting = 59405.55621209 -57776.19099595 entropy T*S EENTRO = 0.00348580 eigenvalues EBANDS = -2849.71061689 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.87592063 eV energy without entropy = -426.87940642 energy(sigma->0) = -426.87708256 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10296 total energy-change (2. order) : 0.5811431E+02 (-0.3192878E+01) number of electron 674.0000009 magnetization 57.4733868 augmentation part 199.8277064 magnetization 43.2760390 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -1.858145 electrons x Angstroem Tr[quadrupol] -14408.981534 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.101010 eV added-field ion interaction -48.878943 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28159E+01 rms(broyden)= 0.28156E+01 rms(prec ) = 0.35163E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7167 1.9152 0.6378 0.6378 0.2800 0.1130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1304.67235138 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403454.41018518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 376.70275149 PAW double counting = 61126.58342626 -59501.64884301 entropy T*S EENTRO = -0.01828287 eigenvalues EBANDS = -2069.00458124 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.76161377 eV energy without entropy = -368.74333090 energy(sigma->0) = -368.75551948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10282 total energy-change (2. order) : 0.2779811E+01 (-0.1754647E+01) number of electron 674.0000009 magnetization 56.0429372 augmentation part 201.0730122 magnetization 41.2928365 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.762303 electrons x Angstroem Tr[quadrupol] -14405.288766 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.017000 eV added-field ion interaction -29.150244 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27039E+01 rms(broyden)= 0.27032E+01 rms(prec ) = 0.29131E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6853 2.0876 0.6229 0.6229 0.1130 0.2644 0.4012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.48505900 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403342.30069886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19538410 PAW double counting = 61298.65143374 -59676.48254372 entropy T*S EENTRO = 0.00103201 eigenvalues EBANDS = -2193.89321891 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.98180325 eV energy without entropy = -365.98283526 energy(sigma->0) = -365.98214726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10217 total energy-change (2. order) :-0.6534169E+00 (-0.5424324E+00) number of electron 674.0000010 magnetization 54.7499337 augmentation part 201.2609050 magnetization 38.3614519 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.159775 electrons x Angstroem Tr[quadrupol] -14403.838556 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000747 eV added-field ion interaction 7.539895 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22072E+01 rms(broyden)= 0.22070E+01 rms(prec ) = 0.28473E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6620 2.1532 0.6192 0.6192 0.5228 0.1130 0.2835 0.3228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1361.19145218 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403292.52492659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34157796 PAW double counting = 61580.09266093 -59961.27752516 entropy T*S EENTRO = 0.00106041 eigenvalues EBANDS = -2276.82126927 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.63522014 eV energy without entropy = -366.63628055 energy(sigma->0) = -366.63557361 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10260 total energy-change (2. order) :-0.3086525E+01 (-0.3168469E+00) number of electron 674.0000009 magnetization 53.6514031 augmentation part 201.0325850 magnetization 38.4001806 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.595040 electrons x Angstroem Tr[quadrupol] -14398.153706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010358 eV added-field ion interaction 24.529562 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16524E+01 rms(broyden)= 0.16523E+01 rms(prec ) = 0.18752E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6582 2.0456 0.6962 0.6962 0.5593 0.5593 0.1130 0.2889 0.3075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.17150750 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403192.52627256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.93867123 PAW double counting = 61685.91548759 -60068.98423700 entropy T*S EENTRO = -0.01365272 eigenvalues EBANDS = -2391.58499854 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.72174510 eV energy without entropy = -369.70809238 energy(sigma->0) = -369.71719419 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10054 total energy-change (2. order) :-0.1325582E+01 (-0.1387807E+00) number of electron 674.0000009 magnetization 52.6060756 augmentation part 200.8727965 magnetization 37.0288817 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.547398 electrons x Angstroem Tr[quadrupol] -14395.415551 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008766 eV added-field ion interaction 17.665884 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12164E+01 rms(broyden)= 0.12164E+01 rms(prec ) = 0.13176E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6417 1.9689 0.7975 0.7975 0.6201 0.6201 0.1130 0.2811 0.2887 0.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.30942129 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403155.05224559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.19677765 PAW double counting = 61413.56489309 -59793.68339629 entropy T*S EENTRO = -0.00640092 eigenvalues EBANDS = -2424.73812620 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.04732759 eV energy without entropy = -371.04092667 energy(sigma->0) = -371.04519395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10256 total energy-change (2. order) :-0.3570637E+01 (-0.9864095E-01) number of electron 674.0000009 magnetization 49.0289385 augmentation part 200.7640398 magnetization 33.4924460 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.499778 electrons x Angstroem Tr[quadrupol] -14394.840630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007307 eV added-field ion interaction 29.549395 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10585E+01 rms(broyden)= 0.10584E+01 rms(prec ) = 0.11091E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6878 1.8873 1.1980 1.1980 0.5740 0.5740 0.4733 0.1130 0.3787 0.2797 0.2023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1383.19439106 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403136.26266762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.12060996 PAW double counting = 61278.74389130 -59657.37866156 entropy T*S EENTRO = -0.00851552 eigenvalues EBANDS = -2457.38876179 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.61796476 eV energy without entropy = -374.60944925 energy(sigma->0) = -374.61512626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11933 total energy-change (2. order) :-0.1053794E+02 (-0.2894051E+00) number of electron 674.0000009 magnetization 46.9795175 augmentation part 200.5442347 magnetization 32.0907305 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.693182 electrons x Angstroem Tr[quadrupol] -14391.020361 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014057 eV added-field ion interaction 49.257214 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13471E+01 rms(broyden)= 0.13470E+01 rms(prec ) = 0.16062E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7076 1.6781 1.6781 1.1802 0.6302 0.6302 0.6990 0.1130 0.3432 0.3432 0.2850 0.2033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1402.89546056 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403070.65175179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.22724089 PAW double counting = 61234.44571568 -59613.09601605 entropy T*S EENTRO = -0.01958214 eigenvalues EBANDS = -2546.31872206 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.15590551 eV energy without entropy = -385.13632337 energy(sigma->0) = -385.14937813 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10950 total energy-change (2. order) :-0.2463166E+01 (-0.1318254E+00) number of electron 674.0000009 magnetization 45.6154603 augmentation part 200.3437096 magnetization 30.9320724 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.633230 electrons x Angstroem Tr[quadrupol] -14391.862214 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011731 eV added-field ion interaction 46.886411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11408E+01 rms(broyden)= 0.11408E+01 rms(prec ) = 0.13892E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7027 1.8654 1.8654 0.8926 0.8926 0.6658 0.6658 0.1130 0.3510 0.3510 0.2941 0.2782 0.1980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1400.52698431 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403101.02598960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 358.07111070 PAW double counting = 61223.69963028 -59601.77472044 entropy T*S EENTRO = -0.01478232 eigenvalues EBANDS = -2515.46305352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.61907119 eV energy without entropy = -387.60428887 energy(sigma->0) = -387.61414375 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10535 total energy-change (2. order) :-0.1882139E+01 (-0.6966483E-01) number of electron 674.0000009 magnetization 44.1696099 augmentation part 200.1595295 magnetization 29.9539132 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 0.537672 electrons x Angstroem Tr[quadrupol] -14393.772991 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008457 eV added-field ion interaction 41.415156 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74596E+00 rms(broyden)= 0.74595E+00 rms(prec ) = 0.84826E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7052 2.0024 2.0024 0.8781 0.8781 0.6995 0.6995 0.1130 0.4065 0.4065 0.3699 0.2837 0.2306 0.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1395.05900244 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403146.38956482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 356.56807200 PAW double counting = 61184.99881158 -59562.29912727 entropy T*S EENTRO = -0.00844235 eigenvalues EBANDS = -2465.79171158 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.50121061 eV energy without entropy = -389.49276825 energy(sigma->0) = -389.49839649 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10630 total energy-change (2. order) :-0.2419626E+01 (-0.3677076E-01) number of electron 674.0000009 magnetization 42.8477409 augmentation part 200.1553686 magnetization 29.1917541 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 0.544889 electrons x Angstroem Tr[quadrupol] -14394.429506 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008686 eV added-field ion interaction 40.345301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61123E+00 rms(broyden)= 0.61122E+00 rms(prec ) = 0.65170E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6919 2.0634 2.0634 0.8229 0.8229 0.7378 0.7378 0.4793 0.4793 0.1130 0.3321 0.3321 0.2782 0.2268 0.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1393.98891820 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403159.59053333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.59571178 PAW double counting = 61142.87196817 -59520.11335265 entropy T*S EENTRO = -0.01560288 eigenvalues EBANDS = -2452.01969521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.92083653 eV energy without entropy = -391.90523365 energy(sigma->0) = -391.91563557 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10583 total energy-change (2. order) :-0.1625210E+01 (-0.2167003E-01) number of electron 674.0000009 magnetization 39.3230506 augmentation part 200.2010856 magnetization 26.1228919 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 0.570618 electrons x Angstroem Tr[quadrupol] -14394.181244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009526 eV added-field ion interaction 40.547849 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59640E+00 rms(broyden)= 0.59639E+00 rms(prec ) = 0.63848E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7337 2.2066 2.2066 1.0434 1.0434 0.7201 0.7201 0.6363 0.6363 0.1130 0.3643 0.3643 0.2800 0.2665 0.2079 0.1972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1394.19062734 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403152.32048485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.31221723 PAW double counting = 61110.43913710 -59487.91529232 entropy T*S EENTRO = -0.01658225 eigenvalues EBANDS = -2459.59741858 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.54604693 eV energy without entropy = -393.52946469 energy(sigma->0) = -393.54051952 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12321 total energy-change (2. order) :-0.3537157E+01 (-0.1012968E+00) number of electron 674.0000009 magnetization 35.2586464 augmentation part 200.2756411 magnetization 23.3982646 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 0.529260 electrons x Angstroem Tr[quadrupol] -14393.655441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008195 eV added-field ion interaction 34.450764 eV (added to PSCEN) Broyden mixing: rms(total) = 0.69460E+00 rms(broyden)= 0.69460E+00 rms(prec ) = 0.79133E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7766 2.6775 2.1897 1.3058 1.3058 0.6636 0.6636 0.7059 0.7059 0.1130 0.4030 0.4030 0.3535 0.2820 0.2529 0.2045 0.1964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.09487228 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403144.30636809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 350.84415869 PAW double counting = 61041.40793779 -59419.14000199 entropy T*S EENTRO = -0.00811041 eigenvalues EBANDS = -2462.33744203 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.08320435 eV energy without entropy = -397.07509394 energy(sigma->0) = -397.08050088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12665 total energy-change (2. order) :-0.3540774E+01 (-0.1248666E+00) number of electron 674.0000009 magnetization 30.8934388 augmentation part 200.1983354 magnetization 20.3083850 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.393213 electrons x Angstroem Tr[quadrupol] -14394.669377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004523 eV added-field ion interaction 23.248750 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64274E+00 rms(broyden)= 0.64273E+00 rms(prec ) = 0.74857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8380 3.7710 2.1322 1.4683 1.4683 0.6981 0.6981 0.6733 0.6733 0.4713 0.4713 0.1130 0.3640 0.3076 0.2851 0.2502 0.2037 0.1970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.89653011 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403170.28549227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.33259302 PAW double counting = 60967.68842083 -59345.05120832 entropy T*S EENTRO = -0.01128188 eigenvalues EBANDS = -2426.55528970 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.62397883 eV energy without entropy = -400.61269694 energy(sigma->0) = -400.62021820 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12847 total energy-change (2. order) :-0.3956409E+01 (-0.1335355E+00) number of electron 674.0000009 magnetization 27.8167470 augmentation part 199.9857185 magnetization 18.9285673 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.198613 electrons x Angstroem Tr[quadrupol] -14396.848518 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001154 eV added-field ion interaction 9.965258 eV (added to PSCEN) Broyden mixing: rms(total) = 0.58550E+00 rms(broyden)= 0.58549E+00 rms(prec ) = 0.66715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8567 4.2762 2.2151 1.5601 1.5601 0.7179 0.7179 0.6609 0.6609 0.5222 0.5222 0.1130 0.3534 0.3534 0.2863 0.2674 0.2340 0.2026 0.1965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.61640791 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403216.73776767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.28921582 PAW double counting = 60887.74466335 -59264.39578724 entropy T*S EENTRO = -0.02216082 eigenvalues EBANDS = -2368.43670867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.58038793 eV energy without entropy = -404.55822711 energy(sigma->0) = -404.57300099 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11994 total energy-change (2. order) :-0.2408223E+01 (-0.6059830E-01) number of electron 674.0000009 magnetization 24.8260601 augmentation part 199.8652009 magnetization 17.3474733 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.046487 electrons x Angstroem Tr[quadrupol] -14398.390644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000063 eV added-field ion interaction 1.916357 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59275E+00 rms(broyden)= 0.59274E+00 rms(prec ) = 0.67674E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8588 4.5432 2.3273 1.6498 1.6498 0.7361 0.7361 0.6545 0.6545 0.5684 0.5684 0.1130 0.3537 0.3537 0.3017 0.2769 0.2373 0.2064 0.1932 0.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.56859729 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403243.32082373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.33975774 PAW double counting = 60827.10630761 -59203.37591841 entropy T*S EENTRO = -0.02710639 eigenvalues EBANDS = -2334.64117488 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.98861138 eV energy without entropy = -406.96150499 energy(sigma->0) = -406.97957591 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11774 total energy-change (2. order) :-0.1637525E+01 (-0.4289977E-01) number of electron 674.0000009 magnetization 24.3220988 augmentation part 199.8077063 magnetization 18.3006529 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.109096 electrons x Angstroem Tr[quadrupol] -14399.870941 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000348 eV added-field ion interaction -4.171809 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63809E+00 rms(broyden)= 0.63808E+00 rms(prec ) = 0.74066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8203 4.5402 2.3033 1.6271 1.6271 0.7332 0.7332 0.6596 0.6596 0.5714 0.5714 0.1130 0.3602 0.3602 0.3021 0.2788 0.2424 0.2054 0.1932 0.1932 0.1312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.48014632 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403261.82689245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.00421931 PAW double counting = 60767.07533841 -59143.09588443 entropy T*S EENTRO = -0.02504997 eigenvalues EBANDS = -2310.59976275 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.62613616 eV energy without entropy = -408.60108619 energy(sigma->0) = -408.61778617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10592 total energy-change (2. order) : 0.4509766E-01 (-0.2685316E-02) number of electron 674.0000009 magnetization 25.8874803 augmentation part 199.8004233 magnetization 20.1173255 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.133787 electrons x Angstroem Tr[quadrupol] -14400.136492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000524 eV added-field ion interaction -4.716826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63914E+00 rms(broyden)= 0.63914E+00 rms(prec ) = 0.74386E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8460 4.6005 2.2762 1.5850 1.5850 1.1273 0.7307 0.7307 0.6857 0.6857 0.6109 0.6109 0.1130 0.3729 0.3729 0.3215 0.2787 0.2536 0.2536 0.2022 0.1976 0.1715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.93495378 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403264.10267078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08551754 PAW double counting = 60758.37462675 -59134.36980214 entropy T*S EENTRO = -0.02427542 eigenvalues EBANDS = -2307.84113763 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.58103851 eV energy without entropy = -408.55676308 energy(sigma->0) = -408.57294670 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10635 total energy-change (2. order) : 0.5903641E+00 (-0.4644921E-02) number of electron 674.0000009 magnetization 26.6608147 augmentation part 199.6956753 magnetization 19.7680038 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.105764 electrons x Angstroem Tr[quadrupol] -14399.545928 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000327 eV added-field ion interaction -3.728811 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67706E+00 rms(broyden)= 0.67696E+00 rms(prec ) = 0.81431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8299 4.6046 2.3067 1.4198 1.5873 1.5873 0.7357 0.7357 0.6797 0.6797 0.6189 0.6189 0.3727 0.3727 0.1130 0.3224 0.2768 0.2546 0.2546 0.2017 0.1982 0.1584 0.1584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.92316547 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403260.92859856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.69069909 PAW double counting = 60779.81264615 -59155.86380931 entropy T*S EENTRO = -0.02973797 eigenvalues EBANDS = -2311.95678870 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.99067443 eV energy without entropy = -407.96093646 energy(sigma->0) = -407.98076178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10307 total energy-change (2. order) : 0.4363231E+00 (-0.1504826E-02) number of electron 674.0000009 magnetization 30.1023491 augmentation part 199.8330351 magnetization 22.9628524 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.063849 electrons x Angstroem Tr[quadrupol] -14399.010431 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000119 eV added-field ion interaction -2.251078 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64051E+00 rms(broyden)= 0.64045E+00 rms(prec ) = 0.76871E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0008 5.7067 4.2110 2.2958 1.5729 1.5729 0.7966 0.7966 0.6926 0.6926 0.6955 0.6955 0.4666 0.4666 0.1130 0.3482 0.3482 0.2786 0.2669 0.2469 0.2035 0.1966 0.1840 0.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.40110589 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403250.85195415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.13030659 PAW double counting = 60780.37394570 -59156.43209581 entropy T*S EENTRO = -0.02519742 eigenvalues EBANDS = -2323.51221156 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.55435136 eV energy without entropy = -407.52915393 energy(sigma->0) = -407.54595222 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15228 total energy-change (2. order) :-0.4688729E+00 (-0.2762784E-01) number of electron 674.0000009 magnetization 33.6503402 augmentation part 199.4806742 magnetization 23.4626545 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.113108 electrons x Angstroem Tr[quadrupol] -14398.717388 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000374 eV added-field ion interaction -3.987738 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77277E+00 rms(broyden)= 0.77189E+00 rms(prec ) = 0.93086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0528 5.8641 5.8003 2.3368 1.6028 1.6028 0.8443 0.8443 0.6893 0.6893 0.6688 0.6688 0.5108 0.5108 0.1130 0.3601 0.3601 0.2936 0.2807 0.2596 0.2461 0.2022 0.1972 0.1746 0.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.66419175 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403257.33385283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.27544181 PAW double counting = 60802.15181812 -59178.28374509 entropy T*S EENTRO = -0.00865592 eigenvalues EBANDS = -2315.85017151 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.02322428 eV energy without entropy = -408.01456836 energy(sigma->0) = -408.02033898 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14411 total energy-change (2. order) : 0.9054936E+00 (-0.1592280E-01) number of electron 674.0000009 magnetization 33.0448906 augmentation part 199.6407818 magnetization 21.8437245 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 0.010213 electrons x Angstroem Tr[quadrupol] -14397.401911 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.360075 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76164E+00 rms(broyden)= 0.76159E+00 rms(prec ) = 0.85323E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0020 5.9607 5.4292 2.3337 1.6026 1.6026 0.8390 0.8390 0.6897 0.6897 0.6682 0.6682 0.5282 0.4936 0.3621 0.3621 0.1130 0.2953 0.2803 0.2592 0.2459 0.2023 0.1972 0.0631 0.1747 0.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.01237525 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403231.32264291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.34041845 PAW double counting = 60820.71576656 -59196.97412802 entropy T*S EENTRO = -0.00667834 eigenvalues EBANDS = -2346.24459112 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.11773073 eV energy without entropy = -407.11105240 energy(sigma->0) = -407.11550462 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10418 total energy-change (2. order) :-0.5795263E+00 (-0.4972551E-03) number of electron 674.0000009 magnetization 23.8805971 augmentation part 199.6295517 magnetization 12.7915897 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.009304 electrons x Angstroem Tr[quadrupol] -14397.658297 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction -0.328019 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75157E+00 rms(broyden)= 0.75156E+00 rms(prec ) = 0.84568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0170 8.6957 2.2316 1.8025 1.8025 1.6943 1.6943 0.8310 0.8310 0.6966 0.6966 0.6633 0.6633 0.5605 0.5605 0.3885 0.3885 0.1130 0.3298 0.2966 0.2772 0.2479 0.2387 0.2024 0.1971 0.1744 0.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.32428243 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403234.56028546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.73503271 PAW double counting = 60814.16620342 -59190.39402708 entropy T*S EENTRO = -0.00738516 eigenvalues EBANDS = -2342.32282728 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.69725703 eV energy without entropy = -407.68987187 energy(sigma->0) = -407.69479531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16831 total energy-change (2. order) :-0.2151348E+01 (-0.6867670E-01) number of electron 674.0000009 magnetization 20.4353315 augmentation part 199.5413995 magnetization 12.3076293 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.346586 electrons x Angstroem Tr[quadrupol] -14402.109806 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003514 eV added-field ion interaction -8.082944 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66619E+00 rms(broyden)= 0.66615E+00 rms(prec ) = 0.76093E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0685 10.2338 1.9620 1.9620 2.1789 1.7834 1.7834 0.8775 0.8775 0.6995 0.6995 0.6759 0.6759 0.5688 0.5688 0.3954 0.3954 0.1130 0.3227 0.3227 0.2788 0.2522 0.2522 0.2335 0.2023 0.1972 0.1746 0.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.56584570 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403288.22316156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.50785230 PAW double counting = 60741.91076841 -59118.00764451 entropy T*S EENTRO = -0.02412276 eigenvalues EBANDS = -2280.93989170 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.84860472 eV energy without entropy = -409.82448196 energy(sigma->0) = -409.84056380 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15272 total energy-change (2. order) :-0.9088156E+00 (-0.1443497E-01) number of electron 674.0000009 magnetization 13.8482231 augmentation part 199.5381071 magnetization 7.4085271 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.414496 electrons x Angstroem Tr[quadrupol] -14403.665138 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005026 eV added-field ion interaction -7.193319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66864E+00 rms(broyden)= 0.66863E+00 rms(prec ) = 0.74291E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1641 13.0282 2.0258 2.0258 2.1028 1.9026 1.9026 0.9522 0.9522 0.7114 0.7114 0.6548 0.6548 0.5788 0.5788 0.5101 0.4539 0.3657 0.3631 0.1130 0.2908 0.2812 0.2508 0.2456 0.2020 0.1963 0.1983 0.1744 0.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.45395787 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403296.81517947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.48144497 PAW double counting = 60741.77485429 -59118.05489273 entropy T*S EENTRO = -0.03392953 eigenvalues EBANDS = -2272.92542508 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.75742028 eV energy without entropy = -410.72349075 energy(sigma->0) = -410.74611044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15904 total energy-change (2. order) :-0.9101732E+00 (-0.2516405E-01) number of electron 674.0000009 magnetization 10.0557095 augmentation part 199.5353206 magnetization 6.8039581 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.513536 electrons x Angstroem Tr[quadrupol] -14405.420009 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007715 eV added-field ion interaction -28.830658 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68659E+00 rms(broyden)= 0.68658E+00 rms(prec ) = 0.73272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1701 14.0881 2.0317 2.0317 2.0803 1.9055 1.9055 0.9588 0.9588 0.7236 0.7236 0.6469 0.6469 0.5952 0.5952 0.5288 0.4536 0.3661 0.3661 0.1130 0.2871 0.2871 0.2519 0.2519 0.2230 0.2026 0.1970 0.1781 0.1736 0.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1324.81393011 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403309.51435970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.33156857 PAW double counting = 60740.20931809 -59116.85381241 entropy T*S EENTRO = -0.00960342 eigenvalues EBANDS = -2238.00638416 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.66759352 eV energy without entropy = -411.65799010 energy(sigma->0) = -411.66439238 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13955 total energy-change (2. order) :-0.4282911E+00 (-0.5704683E-02) number of electron 674.0000009 magnetization 8.7925729 augmentation part 199.5694036 magnetization 6.7361308 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.545189 electrons x Angstroem Tr[quadrupol] -14405.700536 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008696 eV added-field ion interaction -38.740882 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60771E+00 rms(broyden)= 0.60771E+00 rms(prec ) = 0.65521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1399 14.2589 2.0425 2.0425 2.0748 1.9018 1.9018 0.9568 0.9568 0.7247 0.7247 0.6429 0.6429 0.5905 0.5905 0.5276 0.4595 0.3652 0.3652 0.1130 0.2865 0.2865 0.2502 0.2502 0.2052 0.2038 0.1968 0.1748 0.1682 0.1464 0.1464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.90272629 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403308.07817381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.72144380 PAW double counting = 60730.34378652 -59107.24151540 entropy T*S EENTRO = 0.01070300 eigenvalues EBANDS = -2229.11660447 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.09588466 eV energy without entropy = -412.10658767 energy(sigma->0) = -412.09945233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10665 total energy-change (2. order) :-0.1573789E+00 (-0.6978330E-03) number of electron 674.0000009 magnetization 7.3125977 augmentation part 199.5857906 magnetization 5.5339941 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.544229 electrons x Angstroem Tr[quadrupol] -14405.632511 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008665 eV added-field ion interaction -43.544055 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56355E+00 rms(broyden)= 0.56355E+00 rms(prec ) = 0.61200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1470 14.7225 2.1339 2.1339 2.0468 1.8913 1.8913 0.9492 0.9492 0.7158 0.7158 0.6373 0.6373 0.5000 0.5000 0.5462 0.5462 0.5501 0.4452 0.3655 0.3655 0.1130 0.2918 0.2815 0.2510 0.2462 0.2117 0.2025 0.1971 0.1643 0.1743 0.1797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.09958356 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403305.62076904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.49903945 PAW double counting = 60728.16834748 -59105.15211204 entropy T*S EENTRO = 0.01686841 eigenvalues EBANDS = -2226.62597084 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.25326361 eV energy without entropy = -412.27013203 energy(sigma->0) = -412.25888642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11123 total energy-change (2. order) :-0.7807465E-01 (-0.1206998E-02) number of electron 674.0000009 magnetization 6.2594355 augmentation part 199.6554046 magnetization 4.7913137 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.542962 electrons x Angstroem Tr[quadrupol] -14405.496804 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008625 eV added-field ion interaction -45.062631 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46734E+00 rms(broyden)= 0.46731E+00 rms(prec ) = 0.51148E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2178 16.5570 2.2638 2.2638 1.9781 1.9781 1.9544 0.9891 0.9891 0.8487 0.8487 0.7061 0.7061 0.6881 0.6881 0.6238 0.5733 0.5733 0.4019 0.4019 0.1130 0.3466 0.3101 0.2935 0.2777 0.2507 0.2428 0.2023 0.1972 0.1919 0.1740 0.1652 0.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1308.58104811 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403297.48998335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.32919164 PAW double counting = 60733.37830547 -59110.52019704 entropy T*S EENTRO = 0.01977761 eigenvalues EBANDS = -2232.99123009 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.33133826 eV energy without entropy = -412.35111587 energy(sigma->0) = -412.33793079 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12240 total energy-change (2. order) :-0.2033565E+00 (-0.2225052E-02) number of electron 674.0000009 magnetization 5.8710965 augmentation part 199.9767839 magnetization 4.9261704 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.498349 electrons x Angstroem Tr[quadrupol] -14405.186508 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007266 eV added-field ion interaction -41.360052 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29065E+00 rms(broyden)= 0.28887E+00 rms(prec ) = 0.29519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2378 17.6995 2.2515 2.2515 2.1047 2.1047 1.9357 0.9014 0.9014 1.0186 1.0186 0.7032 0.7032 0.7011 0.7011 0.5919 0.5919 0.5874 0.4028 0.4028 0.3893 0.3545 0.1130 0.2959 0.2823 0.2582 0.2461 0.2413 0.2023 0.1972 0.1900 0.1745 0.1654 0.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1312.28498566 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403279.14081018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.03505013 PAW double counting = 60755.26581405 -59132.64794434 entropy T*S EENTRO = 0.01401923 eigenvalues EBANDS = -2254.70755867 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.53469473 eV energy without entropy = -412.54871396 energy(sigma->0) = -412.53936780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11843 total energy-change (2. order) :-0.1863930E+00 (-0.1867390E-02) number of electron 674.0000009 magnetization 5.2440819 augmentation part 199.9972955 magnetization 4.3370016 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.494213 electrons x Angstroem Tr[quadrupol] -14405.275200 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007145 eV added-field ion interaction -39.542185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25553E+00 rms(broyden)= 0.25539E+00 rms(prec ) = 0.26302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2541 18.3046 2.3854 2.3854 2.1796 2.1796 1.9126 0.9859 0.9859 1.0613 1.0613 0.7395 0.7395 0.6954 0.6954 0.5849 0.5849 0.5354 0.4725 0.4459 0.4459 0.1130 0.3589 0.3589 0.2863 0.2863 0.2639 0.2518 0.2435 0.2024 0.1972 0.1895 0.1743 0.1655 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.10297334 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403273.87481612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.82016470 PAW double counting = 60758.44450711 -59135.91574343 entropy T*S EENTRO = 0.01312505 eigenvalues EBANDS = -2261.67304773 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.72108769 eV energy without entropy = -412.73421274 energy(sigma->0) = -412.72546271 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11589 total energy-change (2. order) :-0.4118752E-01 (-0.1970522E-02) number of electron 674.0000009 magnetization 4.2492570 augmentation part 200.0173612 magnetization 3.4101108 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.493240 electrons x Angstroem Tr[quadrupol] -14405.149262 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007117 eV added-field ion interaction -37.992743 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20961E+00 rms(broyden)= 0.20959E+00 rms(prec ) = 0.21587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 19.4400 2.5287 2.5287 2.2664 2.2664 1.7884 1.0338 1.0338 1.1559 1.1559 0.7974 0.7974 0.6899 0.6899 0.5993 0.5993 0.5618 0.5478 0.5478 0.4024 0.4024 0.1130 0.3508 0.3267 0.2916 0.2801 0.2539 0.2460 0.2430 0.2024 0.1972 0.1894 0.1744 0.1658 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1315.65244367 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403263.14841356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.69934464 PAW double counting = 60764.75624561 -59142.36679111 entropy T*S EENTRO = 0.01123320 eigenvalues EBANDS = -2273.72808707 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.76227522 eV energy without entropy = -412.77350842 energy(sigma->0) = -412.76601962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12783 total energy-change (2. order) :-0.6446255E-01 (-0.3340217E-02) number of electron 674.0000009 magnetization 3.5454727 augmentation part 200.0393649 magnetization 2.8607669 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.485655 electrons x Angstroem Tr[quadrupol] -14404.774531 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006900 eV added-field ion interaction -35.959489 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16185E+00 rms(broyden)= 0.16185E+00 rms(prec ) = 0.17437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 20.2699 2.4876 2.4876 2.2342 2.2342 1.5780 1.2757 1.2757 1.0330 1.0330 0.8538 0.8538 0.6920 0.6920 0.6269 0.6269 0.5963 0.5801 0.5801 0.4222 0.4222 0.3572 0.3572 0.1130 0.2983 0.2868 0.2784 0.2500 0.2465 0.2406 0.2024 0.1972 0.1894 0.1744 0.1658 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.68591486 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403243.71741796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.49226425 PAW double counting = 60781.54970192 -59159.36160929 entropy T*S EENTRO = 0.00783056 eigenvalues EBANDS = -2294.84517150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.82673776 eV energy without entropy = -412.83456832 energy(sigma->0) = -412.82934795 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10746 total energy-change (2. order) :-0.9770669E-01 (-0.6658472E-03) number of electron 674.0000009 magnetization 2.7888067 augmentation part 200.0475746 magnetization 2.2396193 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.473362 electrons x Angstroem Tr[quadrupol] -14404.434756 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006555 eV added-field ion interaction -35.049217 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14332E+00 rms(broyden)= 0.14332E+00 rms(prec ) = 0.15867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2797 20.9371 2.5237 2.5237 1.9158 1.9158 1.5515 1.5515 1.4259 1.0076 1.0076 0.9204 0.9204 0.6990 0.6990 0.6476 0.6476 0.6042 0.6042 0.6083 0.4363 0.4363 0.3599 0.3599 0.1130 0.3171 0.2901 0.2810 0.2502 0.2502 0.2426 0.2024 0.1972 0.2076 0.1894 0.1744 0.1658 0.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.59653088 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403232.09581491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30843918 PAW double counting = 60789.59422515 -59167.51035446 entropy T*S EENTRO = 0.00469944 eigenvalues EBANDS = -2307.18391912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.92444445 eV energy without entropy = -412.92914389 energy(sigma->0) = -412.92601093 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10444 total energy-change (2. order) :-0.9400054E-01 (-0.4486088E-03) number of electron 674.0000009 magnetization 1.4489321 augmentation part 200.0562729 magnetization 1.0606618 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.465159 electrons x Angstroem Tr[quadrupol] -14404.197467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006330 eV added-field ion interaction -33.054004 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11348E+00 rms(broyden)= 0.11348E+00 rms(prec ) = 0.12567E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 21.9776 2.9107 2.9107 1.8371 1.8371 1.6290 1.6290 1.3839 0.9700 0.9700 0.9466 0.9466 0.7029 0.7029 0.6724 0.6724 0.6417 0.6417 0.6178 0.4585 0.4585 0.3892 0.3892 0.1130 0.3490 0.3038 0.2867 0.2785 0.2527 0.2456 0.2429 0.2024 0.1972 0.1894 0.1658 0.1658 0.1741 0.1747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.59196949 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403221.89484914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.13444406 PAW double counting = 60792.13546141 -59170.12317661 entropy T*S EENTRO = 0.00204238 eigenvalues EBANDS = -2319.22608598 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.01844499 eV energy without entropy = -413.02048737 energy(sigma->0) = -413.01912578 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11105 total energy-change (2. order) :-0.1601360E+00 (-0.9016743E-03) number of electron 674.0000009 magnetization 0.6408349 augmentation part 200.0674166 magnetization 0.5446502 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.448049 electrons x Angstroem Tr[quadrupol] -14403.786305 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005873 eV added-field ion interaction -30.501387 eV (added to PSCEN) Broyden mixing: rms(total) = 0.74839E-01 rms(broyden)= 0.74837E-01 rms(prec ) = 0.81947E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3235 22.8430 3.0758 3.0758 1.7220 1.7220 1.7554 1.7554 1.5770 0.9709 0.9709 0.9563 0.9563 0.6969 0.6969 0.7241 0.7241 0.6571 0.6571 0.6397 0.4898 0.4898 0.3993 0.3993 0.1130 0.3412 0.3412 0.2917 0.2917 0.2787 0.2504 0.2471 0.2418 0.2024 0.1972 0.1894 0.1744 0.1658 0.1658 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.14504360 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403205.95866386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.85704652 PAW double counting = 60789.60352673 -59167.64679735 entropy T*S EENTRO = -0.00089898 eigenvalues EBANDS = -2337.53958705 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.17858099 eV energy without entropy = -413.17768201 energy(sigma->0) = -413.17828133 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10810 total energy-change (2. order) :-0.1490930E+00 (-0.5951730E-03) number of electron 674.0000009 magnetization 0.6414116 augmentation part 200.0678016 magnetization 0.7083760 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.424910 electrons x Angstroem Tr[quadrupol] -14403.403833 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005282 eV added-field ion interaction -27.658399 eV (added to PSCEN) Broyden mixing: rms(total) = 0.70003E-01 rms(broyden)= 0.70001E-01 rms(prec ) = 0.78913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3271 23.0187 3.2529 3.2529 1.7542 1.7542 1.8545 1.6883 1.6883 0.9699 0.9699 0.9693 0.9693 0.7996 0.7996 0.6942 0.6942 0.6465 0.6465 0.6739 0.5512 0.5512 0.4345 0.4345 0.1130 0.3609 0.3609 0.3229 0.2954 0.2848 0.2747 0.2509 0.2454 0.2421 0.2024 0.1972 0.1894 0.1744 0.1658 0.1658 0.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.98862237 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403193.18910788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.63364771 PAW double counting = 60783.94856708 -59161.95543899 entropy T*S EENTRO = -0.00102139 eigenvalues EBANDS = -2353.11469229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.32767400 eV energy without entropy = -413.32665260 energy(sigma->0) = -413.32733353 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10845 total energy-change (2. order) :-0.1403068E+00 (-0.3749643E-03) number of electron 674.0000009 magnetization 0.8626478 augmentation part 200.0641040 magnetization 0.9098489 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.383545 electrons x Angstroem Tr[quadrupol] -14402.707088 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004304 eV added-field ion interaction -23.821520 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63371E-01 rms(broyden)= 0.63369E-01 rms(prec ) = 0.75380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3204 23.1179 3.3487 3.3487 1.7544 1.7544 1.9294 1.6762 1.6762 0.9690 0.9690 1.0145 1.0145 0.8561 0.8561 0.6963 0.6963 0.6527 0.6527 0.6541 0.6070 0.6070 0.4491 0.4491 0.3815 0.3815 0.1130 0.3500 0.3140 0.2881 0.2839 0.2731 0.2504 0.2462 0.2419 0.2024 0.1972 0.1894 0.1744 0.1658 0.1658 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.82647988 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403176.96352768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.42038785 PAW double counting = 60785.15132545 -59163.14114829 entropy T*S EENTRO = -0.00137563 eigenvalues EBANDS = -2373.12187172 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.46798075 eV energy without entropy = -413.46660512 energy(sigma->0) = -413.46752221 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11844 total energy-change (2. order) :-0.8634753E-01 (-0.7150000E-03) number of electron 674.0000009 magnetization 0.7878884 augmentation part 200.0654755 magnetization 0.7597204 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.330263 electrons x Angstroem Tr[quadrupol] -14401.679616 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003191 eV added-field ion interaction -19.526857 eV (added to PSCEN) Broyden mixing: rms(total) = 0.44583E-01 rms(broyden)= 0.44581E-01 rms(prec ) = 0.50578E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 23.3366 3.2736 3.2736 2.1170 1.7570 1.7570 1.6329 1.6329 0.9689 0.9689 1.1606 1.1606 0.8964 0.8964 0.6985 0.6985 0.6670 0.6670 0.6651 0.6651 0.5699 0.4672 0.4672 0.4692 0.1130 0.3757 0.3662 0.3455 0.3090 0.2906 0.2806 0.2675 0.2504 0.2460 0.2420 0.2024 0.1972 0.1894 0.1744 0.1658 0.1658 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.12225549 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403154.76108598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.23642482 PAW double counting = 60790.98201729 -59169.02072798 entropy T*S EENTRO = -0.00196832 eigenvalues EBANDS = -2399.47299301 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.55432828 eV energy without entropy = -413.55235997 energy(sigma->0) = -413.55367218 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11386 total energy-change (2. order) :-0.5929513E-01 (-0.4304357E-03) number of electron 674.0000009 magnetization 0.8712659 augmentation part 200.0706479 magnetization 0.8201178 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.303138 electrons x Angstroem Tr[quadrupol] -14400.943736 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002688 eV added-field ion interaction -17.018622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38962E-01 rms(broyden)= 0.38960E-01 rms(prec ) = 0.41521E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 23.2586 3.3038 3.3038 2.7283 1.7379 1.7379 1.7963 1.7963 0.9698 0.9698 1.1742 1.1742 0.9315 0.9315 0.6981 0.6981 0.6848 0.6848 0.7006 0.7006 0.6063 0.4969 0.4969 0.4388 0.4388 0.1130 0.3648 0.3648 0.3372 0.2984 0.2860 0.2797 0.2656 0.2505 0.2457 0.2420 0.2024 0.1972 0.1894 0.1744 0.1658 0.1658 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.63099327 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403138.41258092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.10928595 PAW double counting = 60790.36626471 -59168.42854355 entropy T*S EENTRO = -0.00213952 eigenvalues EBANDS = -2418.23865276 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.61362342 eV energy without entropy = -413.61148390 energy(sigma->0) = -413.61291024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11862 total energy-change (2. order) :-0.5915092E-01 (-0.5704059E-03) number of electron 674.0000009 magnetization 1.0476697 augmentation part 200.0721068 magnetization 0.9353459 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.272312 electrons x Angstroem Tr[quadrupol] -14400.124310 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002169 eV added-field ion interaction -13.663054 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38056E-01 rms(broyden)= 0.38055E-01 rms(prec ) = 0.40949E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3405 22.9011 4.3499 3.3128 3.3128 1.9133 1.9133 1.7426 1.7426 1.2491 1.2491 0.9705 0.9705 0.8979 0.8979 0.6974 0.6974 0.7493 0.7155 0.7155 0.6700 0.6700 0.5522 0.5522 0.4502 0.4502 0.3784 0.3784 0.1130 0.3484 0.3097 0.2943 0.2831 0.2760 0.2575 0.2507 0.2458 0.2420 0.2024 0.1972 0.1894 0.1744 0.1658 0.1658 0.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.98708066 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403121.07931363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 336.00047305 PAW double counting = 60787.78207436 -59165.81934270 entropy T*S EENTRO = -0.00192245 eigenvalues EBANDS = -2438.90357302 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.67277434 eV energy without entropy = -413.67085189 energy(sigma->0) = -413.67213352 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12650 total energy-change (2. order) :-0.7862488E-01 (-0.9793397E-03) number of electron 674.0000009 magnetization 0.7052115 augmentation part 200.0702647 magnetization 0.5155755 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.220125 electrons x Angstroem Tr[quadrupol] -14399.093087 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001418 eV added-field ion interaction -7.103987 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49286E-01 rms(broyden)= 0.49284E-01 rms(prec ) = 0.52422E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3428 23.2168 4.7353 2.4571 2.1020 2.1020 1.5730 1.5730 1.3346 1.3346 0.9864 0.9864 0.8287 0.8287 0.6533 0.6533 0.6767 0.6767 0.5823 0.5823 0.5007 0.5007 0.4812 0.1788 0.1788 0.3642 0.3500 0.3233 0.3073 0.1660 0.1688 0.1732 0.1816 0.1973 0.2022 0.2862 0.2750 0.2451 0.2499 0.2499 0.2482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.54689857 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403098.77980655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.87077051 PAW double counting = 60787.95686389 -59165.96360297 entropy T*S EENTRO = -0.00131504 eigenvalues EBANDS = -2467.74295702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.75139922 eV energy without entropy = -413.75008418 energy(sigma->0) = -413.75096087 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11389 total energy-change (2. order) :-0.5010130E-01 (-0.2769337E-03) number of electron 674.0000009 magnetization 0.6208323 augmentation part 200.0701050 magnetization 0.4966959 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.253507 electrons x Angstroem Tr[quadrupol] -14399.331744 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001880 eV added-field ion interaction -8.937672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38595E-01 rms(broyden)= 0.38594E-01 rms(prec ) = 0.42686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3526 23.0509 5.9688 2.5154 1.9741 1.9741 1.5818 1.5818 1.4245 1.4245 0.9878 0.9878 0.8822 0.8822 0.6587 0.6587 0.6912 0.6912 0.6776 0.6141 0.5242 0.5242 0.4903 0.3944 0.1761 0.1761 0.3561 0.3299 0.3169 0.1661 0.1688 0.1727 0.1818 0.1973 0.2023 0.2971 0.2883 0.2758 0.2460 0.2460 0.2504 0.2474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.71275104 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403104.91669631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.85171125 PAW double counting = 60783.93504781 -59161.92086041 entropy T*S EENTRO = -0.00147826 eigenvalues EBANDS = -2459.82372503 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.80150052 eV energy without entropy = -413.80002226 energy(sigma->0) = -413.80100777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10973 total energy-change (2. order) :-0.3696387E-01 (-0.1721774E-03) number of electron 674.0000009 magnetization 0.5022334 augmentation part 200.0639592 magnetization 0.3907391 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.255636 electrons x Angstroem Tr[quadrupol] -14398.503554 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001912 eV added-field ion interaction -19.690820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38648E-01 rms(broyden)= 0.38648E-01 rms(prec ) = 0.46121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 23.1996 6.8264 2.5521 1.9270 1.9270 1.6091 1.6091 1.4835 1.4835 0.9661 0.9661 0.9683 0.9683 0.8143 0.8143 0.6520 0.6520 0.6642 0.6642 0.5258 0.5258 0.5444 0.4552 0.1718 0.1718 0.3849 0.3571 0.3195 0.3195 0.1660 0.1688 0.1727 0.1821 0.1973 0.2025 0.3022 0.2834 0.2758 0.2453 0.2453 0.2505 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1333.95957143 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403100.87390640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.82078632 PAW double counting = 60787.50533350 -59165.48463248 entropy T*S EENTRO = -0.00155037 eigenvalues EBANDS = -2453.12581580 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.83846439 eV energy without entropy = -413.83691402 energy(sigma->0) = -413.83794760 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11089 total energy-change (2. order) :-0.3630946E-01 (-0.1286048E-03) number of electron 674.0000009 magnetization 0.3180360 augmentation part 200.0619400 magnetization 0.2237486 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.255722 electrons x Angstroem Tr[quadrupol] -14398.078289 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001913 eV added-field ion interaction -25.038260 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33542E-01 rms(broyden)= 0.33542E-01 rms(prec ) = 0.38292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3852 23.4326 7.5646 2.6428 1.9639 1.9639 1.6469 1.6469 1.6665 1.6665 0.9434 0.9434 1.0128 1.0128 0.8463 0.8463 0.6528 0.6528 0.6752 0.6752 0.5331 0.5331 0.5208 0.4978 0.4096 0.1673 0.1673 0.3541 0.3541 0.3304 0.1665 0.1688 0.1729 0.1818 0.1973 0.2025 0.3130 0.2971 0.2815 0.2730 0.2448 0.2448 0.2504 0.2468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.61213025 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403098.87981402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.79508659 PAW double counting = 60790.65164506 -59168.63585812 entropy T*S EENTRO = -0.00155228 eigenvalues EBANDS = -2449.77816071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.87477385 eV energy without entropy = -413.87322157 energy(sigma->0) = -413.87425642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11185 total energy-change (2. order) :-0.4012248E-01 (-0.9011583E-04) number of electron 674.0000009 magnetization 0.1527142 augmentation part 200.0646213 magnetization 0.0927947 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.255305 electrons x Angstroem Tr[quadrupol] -14397.889496 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001907 eV added-field ion interaction -26.520952 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27446E-01 rms(broyden)= 0.27446E-01 rms(prec ) = 0.30444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3953 23.6468 8.0596 2.7177 2.0355 2.0355 1.6545 1.6545 1.7978 1.7978 0.9396 0.9396 1.0182 1.0182 0.8457 0.8457 0.6522 0.6522 0.6798 0.6798 0.6288 0.6288 0.5174 0.5174 0.4490 0.4005 0.1640 0.1640 0.3688 0.3388 0.3207 0.1665 0.1688 0.1732 0.1817 0.1973 0.2025 0.3034 0.2929 0.2784 0.2713 0.2448 0.2448 0.2505 0.2464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.12944520 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403097.46277241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.76419944 PAW double counting = 60792.23678707 -59170.23363708 entropy T*S EENTRO = -0.00166854 eigenvalues EBANDS = -2449.70899940 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.91489633 eV energy without entropy = -413.91322779 energy(sigma->0) = -413.91434015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10959 total energy-change (2. order) :-0.2777169E-01 (-0.5140081E-04) number of electron 674.0000009 magnetization 0.0683088 augmentation part 200.0694719 magnetization 0.0430865 DIPCOR: dipole corrections for dipol direction 3 min pos 279, dipolmoment 0.000000 0.000000 -0.258271 electrons x Angstroem Tr[quadrupol] -14397.807463 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001951 eV added-field ion interaction -27.599585 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22915E-01 rms(broyden)= 0.22914E-01 rms(prec ) = 0.26476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2576 16.2300 8.4987 2.6521 1.6538 1.6538 1.8768 1.6726 1.6726 1.0395 1.0395 0.9884 0.9884 0.8937 0.6503 0.6503 0.6661 0.6661 0.5690 0.5690 0.4823 0.4478 0.4117 0.1580 0.1580 0.3727 0.3426 0.1670 0.1688 0.1733 0.1828 0.2006 0.3132 0.3016 0.2262 0.2858 0.2419 0.2510 0.2465 0.2693 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.05076737 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403096.91445593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.74240695 PAW double counting = 60792.77862715 -59170.79391975 entropy T*S EENTRO = -0.00175720 eigenvalues EBANDS = -2449.16608601 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.94266802 eV energy without entropy = -413.94091082 energy(sigma->0) = -413.94208228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11439 total energy-change (2. order) :-0.3999018E-01 (-0.5890144E-04) number of electron 674.0000009 magnetization 0.0545308 augmentation part 200.0736771 magnetization 0.0500301 DIPCOR: dipole corrections for dipol direction 3 min pos 278, dipolmoment 0.000000 0.000000 -0.258825 electrons x Angstroem Tr[quadrupol] -14397.769457 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001960 eV added-field ion interaction -26.886553 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18685E-01 rms(broyden)= 0.18683E-01 rms(prec ) = 0.23045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2689 16.7274 8.8282 2.6446 1.7626 1.7626 1.8952 1.6520 1.6520 0.9991 0.9991 1.0997 0.9874 0.9874 0.7695 0.7695 0.6356 0.6356 0.5648 0.5648 0.5836 0.4479 0.3998 0.3998 0.1547 0.1547 0.3512 0.1668 0.1688 0.1732 0.1828 0.2007 0.3287 0.3143 0.2252 0.2918 0.2832 0.2692 0.2418 0.2466 0.2511 0.2507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.76379046 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403095.92077460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.71162788 PAW double counting = 60794.17394549 -59172.20357416 entropy T*S EENTRO = -0.00178384 eigenvalues EBANDS = -2450.86763883 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.98265820 eV energy without entropy = -413.98087436 energy(sigma->0) = -413.98206359 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10745 total energy-change (2. order) :-0.2756657E-01 (-0.3388353E-04) number of electron 674.0000009 magnetization -0.0118335 augmentation part 200.0764992 magnetization -0.0167106 DIPCOR: dipole corrections for dipol direction 3 min pos 277, dipolmoment 0.000000 0.000000 -0.256598 electrons x Angstroem Tr[quadrupol] -14397.748984 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001926 eV added-field ion interaction -25.889636 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14558E-01 rms(broyden)= 0.14555E-01 rms(prec ) = 0.18565E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2878 17.2622 8.9817 2.6263 2.5639 1.6179 1.6179 1.6377 1.6377 1.4986 1.0623 1.0623 0.9204 0.9204 0.8553 0.8553 0.6582 0.6582 0.5658 0.5658 0.5671 0.4834 0.4468 0.1457 0.1457 0.4057 0.3873 0.3532 0.3277 0.1673 0.1688 0.1735 0.1823 0.2007 0.3087 0.2230 0.2903 0.2803 0.2704 0.2429 0.2510 0.2489 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.76074100 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403094.94476290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.69145887 PAW double counting = 60794.87875065 -59172.91371038 entropy T*S EENTRO = -0.00175567 eigenvalues EBANDS = -2452.84269575 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.01022477 eV energy without entropy = -414.00846911 energy(sigma->0) = -414.00963955 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10207 total energy-change (2. order) :-0.1461675E-01 (-0.2035676E-04) number of electron 674.0000009 magnetization -0.0486096 augmentation part 200.0796200 magnetization -0.0410903 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.255171 electrons x Angstroem Tr[quadrupol] -14397.770602 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001905 eV added-field ion interaction -24.984361 eV (added to PSCEN) Broyden mixing: rms(total) = 0.98066E-02 rms(broyden)= 0.98046E-02 rms(prec ) = 0.12361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3125 17.2541 9.5752 3.6441 2.6466 1.5997 1.5997 1.6591 1.6591 1.4998 1.0619 1.0619 0.9418 0.9418 0.9064 0.9064 0.6529 0.6529 0.5955 0.5955 0.5652 0.5652 0.4459 0.1496 0.1496 0.4115 0.4062 0.3658 0.3439 0.1673 0.1688 0.1817 0.1738 0.2007 0.3253 0.3091 0.2230 0.2902 0.2810 0.2705 0.2427 0.2510 0.2467 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.66603776 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403094.43967118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.68152195 PAW double counting = 60794.43662395 -59172.47132371 entropy T*S EENTRO = -0.00172859 eigenvalues EBANDS = -2454.25805110 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.02484153 eV energy without entropy = -414.02311294 energy(sigma->0) = -414.02426533 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10581 total energy-change (2. order) :-0.9468117E-02 (-0.2108614E-04) number of electron 674.0000009 magnetization -0.0257421 augmentation part 200.0823442 magnetization -0.0114122 DIPCOR: dipole corrections for dipol direction 3 min pos 275, dipolmoment 0.000000 0.000000 -0.253690 electrons x Angstroem Tr[quadrupol] -14397.798527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001883 eV added-field ion interaction -24.082424 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57458E-02 rms(broyden)= 0.57425E-02 rms(prec ) = 0.69611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3211 17.0694 10.1811 4.0778 2.6478 1.5946 1.5946 1.6503 1.6503 1.6295 1.0589 1.0589 0.9354 0.9354 0.9873 0.8797 0.8797 0.6584 0.6584 0.5687 0.5687 0.5567 0.4899 0.1498 0.1498 0.4519 0.3978 0.3978 0.3560 0.1672 0.1688 0.1818 0.1738 0.2008 0.3320 0.2231 0.3145 0.3035 0.2889 0.2703 0.2797 0.2512 0.2432 0.2457 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.56799727 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403094.10838982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.67821096 PAW double counting = 60794.03500764 -59172.06766478 entropy T*S EENTRO = -0.00169084 eigenvalues EBANDS = -2455.49952945 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.03430965 eV energy without entropy = -414.03261880 energy(sigma->0) = -414.03374603 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9688 total energy-change (2. order) :-0.4770042E-02 (-0.1043387E-04) number of electron 674.0000009 magnetization -0.0246985 augmentation part 200.0833779 magnetization -0.0166027 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.251977 electrons x Angstroem Tr[quadrupol] -14397.829754 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001857 eV added-field ion interaction -23.167993 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35379E-02 rms(broyden)= 0.35351E-02 rms(prec ) = 0.40820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2225 13.4422 7.9007 3.5459 2.4163 2.0978 1.5577 1.5577 1.2742 1.2742 1.0964 1.0964 1.0396 0.8315 0.8315 0.6958 0.6958 0.6009 0.6009 0.5521 0.5521 0.4206 0.4031 0.1541 0.1541 0.3712 0.3497 0.1672 0.1688 0.1801 0.1739 0.3230 0.3036 0.2937 0.2301 0.2429 0.2429 0.2473 0.2703 0.2719 0.2719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.48245283 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403093.87855982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.67702643 PAW double counting = 60794.06116833 -59172.09149313 entropy T*S EENTRO = -0.00167154 eigenvalues EBANDS = -2456.64975219 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.03907969 eV energy without entropy = -414.03740815 energy(sigma->0) = -414.03852251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8905 total energy-change (2. order) :-0.2620634E-02 (-0.6175426E-05) number of electron 674.0000009 magnetization 0.0120169 augmentation part 200.0842716 magnetization 0.0185605 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.251367 electrons x Angstroem Tr[quadrupol] -14397.831505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001848 eV added-field ion interaction -23.111887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26397E-02 rms(broyden)= 0.26379E-02 rms(prec ) = 0.29174E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2338 13.4194 8.6221 3.3776 2.5205 2.5205 1.4879 1.4879 1.3638 1.3638 1.0962 1.0962 1.0888 0.8939 0.8939 0.6975 0.6975 0.6530 0.6530 0.5569 0.5569 0.4354 0.4015 0.1543 0.1543 0.3720 0.3514 0.1671 0.1687 0.1802 0.1737 0.3288 0.3122 0.3041 0.2215 0.2877 0.2711 0.2711 0.2408 0.2425 0.2525 0.2473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.53856762 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403093.72562928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.67578428 PAW double counting = 60793.95882651 -59171.98739961 entropy T*S EENTRO = -0.00163157 eigenvalues EBANDS = -2456.86196767 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04170032 eV energy without entropy = -414.04006875 energy(sigma->0) = -414.04115646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8449 total energy-change (2. order) :-0.2187833E-02 (-0.4988619E-05) number of electron 674.0000009 magnetization 0.0076757 augmentation part 200.0846184 magnetization 0.0061632 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.249828 electrons x Angstroem Tr[quadrupol] -14397.811476 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001826 eV added-field ion interaction -22.970444 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18801E-02 rms(broyden)= 0.18791E-02 rms(prec ) = 0.20889E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2388 13.4209 9.0065 3.2543 3.0322 2.4811 1.5133 1.5133 1.3263 1.3088 1.3088 1.0977 1.0977 0.8896 0.8896 0.8332 0.7011 0.7011 0.6190 0.5563 0.5563 0.4686 0.4360 0.4017 0.3716 0.1563 0.1563 0.3429 0.1902 0.1816 0.1672 0.1721 0.1688 0.3202 0.3053 0.2897 0.2407 0.2425 0.2499 0.2471 0.2651 0.2756 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.68003342 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403093.23967296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.67253818 PAW double counting = 60794.06504587 -59172.09208360 entropy T*S EENTRO = -0.00163215 eigenvalues EBANDS = -2457.48986633 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04388815 eV energy without entropy = -414.04225601 energy(sigma->0) = -414.04334411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7297 total energy-change (2. order) :-0.1061780E-02 (-0.2155723E-05) number of electron 674.0000009 magnetization -0.0073563 augmentation part 200.0853853 magnetization -0.0085316 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.249640 electrons x Angstroem Tr[quadrupol] -14397.800460 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001823 eV added-field ion interaction -22.953173 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15263E-02 rms(broyden)= 0.15256E-02 rms(prec ) = 0.17519E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2414 13.4979 9.0391 3.7155 3.0278 2.4942 1.5006 1.5006 1.6090 1.1277 1.1277 1.2760 1.2760 0.9239 0.9239 0.8849 0.7054 0.7054 0.6846 0.5668 0.5668 0.5039 0.4359 0.4033 0.1548 0.1548 0.3722 0.1673 0.1687 0.1714 0.1843 0.1843 0.3396 0.3352 0.3069 0.3069 0.2241 0.2782 0.2760 0.2678 0.2402 0.2535 0.2492 0.2472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.69730729 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403092.91872389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.67026667 PAW double counting = 60794.00870891 -59172.03738677 entropy T*S EENTRO = -0.00163153 eigenvalues EBANDS = -2457.82524001 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04494993 eV energy without entropy = -414.04331840 energy(sigma->0) = -414.04440609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7039 total energy-change (2. order) :-0.8297611E-03 (-0.1621795E-05) number of electron 674.0000009 magnetization 0.0004627 augmentation part 200.0859747 magnetization 0.0025584 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.249654 electrons x Angstroem Tr[quadrupol] -14397.802066 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001823 eV added-field ion interaction -22.954411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10501E-02 rms(broyden)= 0.10494E-02 rms(prec ) = 0.11666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2523 13.2708 9.5845 3.6462 3.6462 2.4579 1.4959 1.4959 1.7358 1.3078 1.3078 1.1159 1.1159 0.9345 0.9345 0.9524 0.7092 0.7092 0.7044 0.6062 0.5837 0.5597 0.5597 0.4360 0.4033 0.1563 0.1563 0.3701 0.3442 0.1671 0.1689 0.1709 0.1815 0.1815 0.2026 0.3211 0.3025 0.3025 0.2788 0.2658 0.2722 0.2401 0.2478 0.2478 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.69606904 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403092.83639253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.66906193 PAW double counting = 60793.97354911 -59172.00308136 entropy T*S EENTRO = -0.00162610 eigenvalues EBANDS = -2457.90510918 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04577970 eV energy without entropy = -414.04415360 energy(sigma->0) = -414.04523766 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6471 total energy-change (2. order) :-0.5789939E-03 (-0.8705963E-06) number of electron 674.0000009 magnetization 0.0042914 augmentation part 200.0856989 magnetization 0.0043621 DIPCOR: dipole corrections for dipol direction 3 min pos 274, dipolmoment 0.000000 0.000000 -0.249620 electrons x Angstroem Tr[quadrupol] -14397.800205 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001823 eV added-field ion interaction -22.951344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71894E-03 rms(broyden)= 0.71819E-03 rms(prec ) = 0.81014E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1084 10.7502 6.2537 3.8194 2.3617 1.4094 1.4094 1.9739 1.4246 1.0792 1.0792 1.1277 1.1277 0.9157 0.7955 0.7304 0.7304 0.6027 0.6027 0.5341 0.4072 0.4072 0.4031 0.3655 0.3512 0.1740 0.1740 0.1589 0.1686 0.1686 0.1829 0.2110 0.3146 0.3069 0.2328 0.2883 0.2767 0.2667 0.2538 0.2476 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.69913644 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403092.80027220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.66813025 PAW double counting = 60794.17725838 -59172.20695781 entropy T*S EENTRO = -0.00162775 eigenvalues EBANDS = -2457.94377541 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04635869 eV energy without entropy = -414.04473094 energy(sigma->0) = -414.04581611 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5775 total energy-change (2. order) :-0.2805382E-03 (-0.5256348E-06) number of electron 674.0000009 magnetization 0.0010202 augmentation part 200.0856162 magnetization -0.0002079 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.248810 electrons x Angstroem Tr[quadrupol] -14398.254886 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001811 eV added-field ion interaction -13.968583 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84586E-03 rms(broyden)= 0.84521E-03 rms(prec ) = 0.11962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1118 10.7357 6.0337 4.3752 2.3615 1.4136 1.4136 1.9734 1.8124 1.0676 1.0676 1.1258 1.1258 0.8932 0.7437 0.7437 0.7632 0.6475 0.6475 0.6716 0.5369 0.1474 0.1474 0.4148 0.3906 0.1548 0.1686 0.1686 0.1833 0.3658 0.3446 0.2110 0.2281 0.3100 0.3100 0.3029 0.2913 0.2748 0.2662 0.2531 0.2473 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1339.68190989 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403092.80413198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.66750405 PAW double counting = 60794.22138836 -59172.25103734 entropy T*S EENTRO = -0.00162688 eigenvalues EBANDS = -2466.92239472 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04663923 eV energy without entropy = -414.04501234 energy(sigma->0) = -414.04609693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4777 total energy-change (2. order) :-0.1251441E-03 (-0.2646414E-06) number of electron 674.0000009 magnetization -0.0007340 augmentation part 200.0855747 magnetization -0.0011986 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.249941 electrons x Angstroem Tr[quadrupol] -14398.449492 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001828 eV added-field ion interaction -10.303413 eV (added to PSCEN) Broyden mixing: rms(total) = 0.67230E-03 rms(broyden)= 0.67148E-03 rms(prec ) = 0.86524E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1203 10.6940 6.1217 4.4560 2.3581 2.3581 1.9727 1.4272 1.4272 1.0755 1.0755 1.1136 1.1136 0.9695 0.9695 0.7642 0.7642 0.7261 0.6168 0.6168 0.5444 0.5413 0.0935 0.4156 0.1600 0.1600 0.3727 0.3579 0.1687 0.1669 0.1833 0.2109 0.3316 0.2288 0.3051 0.3051 0.3014 0.2931 0.2749 0.2667 0.2465 0.2531 0.2504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.34706304 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403092.88821547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.66745164 PAW double counting = 60794.22607759 -59172.25629055 entropy T*S EENTRO = -0.00163029 eigenvalues EBANDS = -2470.50296973 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04676437 eV energy without entropy = -414.04513408 energy(sigma->0) = -414.04622094 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.6359544E-04 (-0.1721758E-06) number of electron 674.0000009 magnetization -0.0020658 augmentation part 200.0854383 magnetization -0.0020659 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.250956 electrons x Angstroem Tr[quadrupol] -14398.532094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001842 eV added-field ion interaction -8.847739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94893E-03 rms(broyden)= 0.94837E-03 rms(prec ) = 0.13510E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1128 10.7750 6.1205 4.4716 2.4261 2.4261 2.0138 1.4434 1.4434 1.0570 1.0570 1.1643 1.1643 0.9865 0.9865 0.7607 0.7607 0.7260 0.6204 0.6204 0.5744 0.5744 0.0928 0.4150 0.3907 0.1506 0.1506 0.3676 0.1675 0.1685 0.1824 0.3398 0.2105 0.3171 0.3070 0.3070 0.2283 0.3043 0.2868 0.2756 0.2650 0.2531 0.2468 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.80272198 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403093.01104458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.66773829 PAW double counting = 60794.25136811 -59172.28174964 entropy T*S EENTRO = -0.00163217 eigenvalues EBANDS = -2471.83597935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04682797 eV energy without entropy = -414.04519580 energy(sigma->0) = -414.04628391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.1629619E-04 (-0.4264716E-07) number of electron 674.0000009 magnetization -0.0036907 augmentation part 200.0854226 magnetization -0.0034610 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.251171 electrons x Angstroem Tr[quadrupol] -14398.572236 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001846 eV added-field ion interaction -8.105917 eV (added to PSCEN) Broyden mixing: rms(total) = 0.79693E-03 rms(broyden)= 0.79629E-03 rms(prec ) = 0.11284E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1142 10.7226 6.2026 4.6793 2.5175 1.4552 1.4552 2.3147 2.0001 1.0591 1.0591 1.2154 1.2154 1.1651 0.8878 0.8878 0.7254 0.7254 0.7275 0.6325 0.6325 0.5823 0.5516 0.0881 0.1399 0.4153 0.1584 0.1673 0.1685 0.1807 0.3740 0.3592 0.2103 0.3362 0.3005 0.3005 0.3085 0.3085 0.2295 0.2823 0.2756 0.2607 0.2451 0.2510 0.2510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.54454116 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403093.03714792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.66772697 PAW double counting = 60794.23102482 -59172.26142383 entropy T*S EENTRO = -0.00163204 eigenvalues EBANDS = -2472.55168282 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04684426 eV energy without entropy = -414.04521222 energy(sigma->0) = -414.04630025 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 70) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1701510E-04 (-0.6173711E-07) number of electron 674.0000009 magnetization -0.0020944 augmentation part 200.0853422 magnetization -0.0014715 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.251502 electrons x Angstroem Tr[quadrupol] -14398.576104 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001850 eV added-field ion interaction -8.116601 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40026E-03 rms(broyden)= 0.39896E-03 rms(prec ) = 0.55195E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0665 8.9919 5.3117 3.7715 2.8748 2.8748 2.1275 1.4349 1.1450 1.1450 1.0532 1.0532 0.9020 0.6319 0.6319 0.6887 0.6887 0.6747 0.0378 0.5415 0.5351 0.5165 0.4097 0.1672 0.1686 0.1780 0.1905 0.1905 0.3640 0.3468 0.2113 0.3243 0.3073 0.3073 0.2931 0.2875 0.2744 0.2515 0.2583 0.2583 0.2400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.53385237 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403093.09584365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.66762855 PAW double counting = 60794.21374853 -59172.24421752 entropy T*S EENTRO = -0.00163081 eigenvalues EBANDS = -2472.48214815 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04686128 eV energy without entropy = -414.04523047 energy(sigma->0) = -414.04631768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 71) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3909 total energy-change (2. order) :-0.3695554E-04 (-0.9025072E-07) number of electron 674.0000009 magnetization 0.0021479 augmentation part 200.0852210 magnetization 0.0025610 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.252111 electrons x Angstroem Tr[quadrupol] -14398.544251 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001859 eV added-field ion interaction -8.888439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18954E-03 rms(broyden)= 0.18674E-03 rms(prec ) = 0.21779E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1107 9.0927 7.0446 3.4943 3.4943 2.9674 2.2066 1.3839 1.1916 1.1916 1.0733 1.0733 0.8329 0.6319 0.6319 0.7159 0.7159 0.6429 0.6429 0.0306 0.5379 0.5037 0.5037 0.4038 0.3620 0.1778 0.1673 0.1686 0.1958 0.1958 0.2092 0.3271 0.2261 0.3077 0.2947 0.2947 0.2849 0.2849 0.2665 0.2516 0.2589 0.2559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.76200503 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403093.21046608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.66778781 PAW double counting = 60794.18903623 -59172.21947477 entropy T*S EENTRO = -0.00163295 eigenvalues EBANDS = -2471.59590290 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04689823 eV energy without entropy = -414.04526528 energy(sigma->0) = -414.04635392 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 72) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3696 total energy-change (2. order) :-0.2481433E-04 (-0.7294265E-07) number of electron 674.0000009 magnetization 0.0010395 augmentation part 200.0851825 magnetization 0.0005926 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.252426 electrons x Angstroem Tr[quadrupol] -14398.545868 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001864 eV added-field ion interaction -8.899574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23915E-03 rms(broyden)= 0.23702E-03 rms(prec ) = 0.30200E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1129 9.3906 7.0723 3.5182 3.5182 2.9902 2.2048 1.4794 1.2015 1.2015 1.2064 0.9587 0.9587 0.9437 0.6168 0.6168 0.6722 0.6722 0.6607 0.0322 0.5576 0.5376 0.4355 0.3928 0.3928 0.3558 0.1672 0.1686 0.1792 0.1949 0.1949 0.2022 0.3272 0.2267 0.3049 0.2950 0.2950 0.2852 0.2852 0.2661 0.2517 0.2557 0.2557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.75086527 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403093.24583598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.66793545 PAW double counting = 60794.18897740 -59172.21946752 entropy T*S EENTRO = -0.00163332 eigenvalues EBANDS = -2471.54951374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04692305 eV energy without entropy = -414.04528973 energy(sigma->0) = -414.04637861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 73) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2967 total energy-change (2. order) :-0.1129849E-04 (-0.2976250E-07) number of electron 674.0000009 magnetization 0.0004925 augmentation part 200.0851880 magnetization 0.0002630 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.252685 electrons x Angstroem Tr[quadrupol] -14398.509593 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001868 eV added-field ion interaction -9.662596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19737E-03 rms(broyden)= 0.19479E-03 rms(prec ) = 0.27168E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1322 9.3773 7.4580 3.6514 3.6514 2.9902 2.1866 1.8409 1.3713 1.1841 1.1841 1.0843 1.0843 0.8635 0.6220 0.6220 0.6914 0.6914 0.7031 0.0325 0.5427 0.5427 0.5544 0.5302 0.4053 0.3638 0.1673 0.1685 0.1792 0.1885 0.1885 0.2001 0.3276 0.3029 0.3029 0.2344 0.3043 0.2945 0.2858 0.2858 0.2634 0.2529 0.2518 0.2586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.98783996 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403093.26793252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.66790224 PAW double counting = 60794.14683318 -59172.17728492 entropy T*S EENTRO = -0.00163352 eigenvalues EBANDS = -2470.76440816 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04693435 eV energy without entropy = -414.04530082 energy(sigma->0) = -414.04638984 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 74) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3055 total energy-change (2. order) :-0.7804018E-05 (-0.3462982E-07) number of electron 674.0000009 magnetization 0.0004925 augmentation part 200.0851880 magnetization 0.0002630 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.252994 electrons x Angstroem Tr[quadrupol] -14398.473954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001873 eV added-field ion interaction -10.429259 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.22117229 Ewald energy TEWEN = 353129.41111609 -Hartree energ DENC = -403093.30242720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 335.66788531 PAW double counting = 60794.10241428 -59172.13276498 entropy T*S EENTRO = -0.00163327 eigenvalues EBANDS = -2469.96333797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.04694215 eV energy without entropy = -414.04530888 energy(sigma->0) = -414.04639773 -------------------------------------------------------------------------------------------------------- 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 -73.7905 2 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----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Specifying the vdW parameters | | VDW_A1 = 0.429 | | VDW_A2 = 4.441 | | VDW_S8 = 0.787 | | in the INCAR file will overwrite the defaults for pbe. Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.74374 E6 (eV) : -19.9649 E8 (eV) : -17.7789 % E8 : 47.10 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65230 1353.65230 1353.65230 Ewald 388753.34307387968.12487************ -507.58971 -155.47951 40.32458 Hartree399034.99866398429.82776************ -323.80229 -145.32858 62.07481 E(xc) -2988.65241 -2989.38153 -3007.36975 -0.83081 -0.12785 -0.09680 Local ************************805783.00707 812.30930 302.65228 -111.13512 n-local 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-.249E+01 -.147E+02 0.147E-03 -.685E-04 0.249E-02 ----------------------------------------------------------------------------------------------- -.430E+02 -.178E+02 -.148E+00 0.000E+00 -.497E-12 0.143E-10 0.430E+02 0.178E+02 0.678E+00 0.533E-03 -.988E-04 -.530E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00187 6.36662 0.02004 0.002908 -0.003512 -0.005092 9.61848 8.76690 0.01498 0.004972 -0.003231 0.006454 8.23285 6.36730 0.02072 -0.001283 -0.004024 -0.023967 6.84470 8.76749 0.02611 -0.000344 -0.001743 -0.009884 12.38679 3.96492 0.02135 0.005748 -0.002365 -0.006140 11.00408 1.56257 0.03025 0.000620 -0.000691 -0.002977 9.61832 3.96483 0.02334 -0.001464 -0.003459 -0.015843 2.68943 1.56518 0.02149 -0.002185 0.005498 0.002090 15.15968 8.76673 0.03003 0.002922 -0.002427 -0.001133 13.77165 6.36780 0.01665 0.004163 -0.001967 -0.004683 12.38717 8.76600 0.02172 0.002709 -0.000751 0.005228 5.45870 6.36716 0.01645 0.002234 -0.005941 -0.013330 8.23097 1.56213 0.02648 0.001658 0.001258 -0.003679 6.84712 3.96352 0.02021 -0.002311 0.000323 -0.006285 5.45991 1.56341 0.02652 0.002508 -0.001158 -0.004402 4.07320 3.96384 0.01829 0.003928 0.000298 -0.016195 12.38789 7.16173 2.31776 0.002205 -0.002638 -0.001832 11.00455 4.75814 2.31784 -0.001391 0.000796 -0.014142 9.61932 7.16456 2.31417 -0.003103 0.001913 -0.005792 13.77356 4.76046 2.30762 0.011681 0.003537 0.007423 11.00418 9.56096 2.32276 -0.002137 -0.000909 0.005560 4.07908 2.36238 2.32272 -0.003372 0.000384 -0.018126 8.23577 9.56646 2.31426 -0.001251 0.001898 -0.004524 12.39413 2.35788 2.32194 0.003876 0.008851 0.004901 8.23322 4.75983 2.31133 -0.004327 0.008900 -0.011793 6.84370 7.16180 2.31174 0.004412 0.001657 -0.001363 5.45962 4.75845 2.30647 -0.006503 0.010792 0.003671 15.15985 7.15981 2.31550 0.005991 -0.005038 0.000280 9.61965 2.35563 2.32086 -0.001488 0.004126 -0.003247 13.77298 9.56096 2.32626 0.006379 0.001165 -0.003899 6.84619 2.35951 2.32245 -0.002560 -0.002612 -0.007977 16.54739 9.55668 2.33304 0.003173 -0.005119 0.001124 5.46356 3.15427 4.57845 -0.024595 -0.003199 -0.048138 4.06880 5.55323 4.55335 0.012624 0.007291 -0.006261 2.68480 3.15291 4.57527 0.023239 0.009668 0.013041 12.38470 5.55119 4.57009 0.000939 0.005078 -0.013716 6.84571 0.75607 4.58762 0.006225 0.008055 -0.013690 11.00246 7.95748 4.58200 0.003155 0.005005 -0.018320 4.07396 0.75983 4.58353 -0.001452 -0.003281 -0.015329 13.77465 7.96320 4.57655 -0.003528 -0.007990 -0.004536 9.62394 5.55412 4.56496 -0.002766 0.000922 -0.027256 8.24259 3.15047 4.56846 -0.016206 0.017050 0.010818 6.84750 5.55820 4.55216 -0.002632 -0.014042 0.002676 11.00861 3.14421 4.57784 -0.016645 0.025911 -0.004903 8.23093 7.97473 4.56066 0.008395 -0.011949 -0.011590 1.30161 0.75658 4.58773 0.002259 -0.003458 -0.020738 5.45983 7.95489 4.58708 0.000747 -0.011235 -0.010082 9.61998 0.75279 4.59063 -0.008156 0.006028 -0.012438 6.84664 3.93979 6.83618 0.019647 0.025739 0.076931 5.45424 1.54223 6.88771 0.019888 0.028272 -0.017989 4.04865 3.94430 6.84662 0.061111 0.019516 0.012662 8.23201 1.54642 6.88652 -0.000114 0.032514 0.015306 5.45738 6.35530 6.84149 -0.016517 -0.025323 0.006900 15.15469 8.75514 6.89220 0.004004 0.001269 -0.009623 13.75590 6.36054 6.84226 -0.003741 0.008277 0.001154 12.38556 8.75513 6.88774 -0.000007 0.009295 -0.012164 2.68034 1.54674 6.88778 0.005190 -0.001677 -0.016400 12.38065 3.95049 6.87955 -0.007387 0.005261 -0.019745 11.00075 1.54846 6.89457 -0.007254 0.011182 -0.026660 9.63200 3.94897 6.86492 -0.077390 -0.013795 0.052292 9.61829 8.76024 6.88278 -0.004044 -0.003997 -0.028336 8.24988 6.37916 6.81661 -0.052249 -0.120918 0.174518 6.84742 8.75991 6.88661 -0.000888 -0.005981 -0.032031 11.00387 6.35652 6.88121 0.007633 -0.000852 -0.044209 8.30307 3.69507 9.40624 -1.309379 3.164428 1.144393 8.16074 5.41584 8.68306 -1.005507 -0.589147 2.120866 5.55934 4.83144 9.55732 -0.473417 0.606538 -0.103575 4.70805 6.17643 9.53123 0.031323 -0.696816 -0.075504 7.69893 4.93431 9.57409 1.887217 -0.480731 -5.174254 4.68913 5.22671 9.24999 0.421570 0.311503 0.164500 8.72553 3.44217 10.80405 -1.408348 -1.162230 2.002012 6.27535 4.74745 11.42776 3.123043 -2.296434 1.241255 7.73094 4.26378 11.66149 -1.234354 1.140442 -1.122262 ----------------------------------------------------------------------------------- total drift: -0.000551 0.000164 0.000270 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -451.7906870263 eV energy without entropy= -451.7890537536 energy(sigma->0) = -451.79014260 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.213 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.214 7.202 7.791 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.202 7.792 7 0.375 0.214 7.202 7.792 8 0.375 0.214 7.202 7.791 9 0.376 0.214 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 0.215 7.201 7.791 16 0.375 0.214 7.202 7.791 17 0.365 0.273 7.197 7.835 18 0.366 0.274 7.196 7.836 19 0.365 0.273 7.198 7.836 20 0.365 0.274 7.198 7.837 21 0.365 0.272 7.198 7.835 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.366 0.274 7.195 7.835 25 0.366 0.274 7.197 7.837 26 0.365 0.273 7.198 7.836 27 0.366 0.274 7.198 7.837 28 0.365 0.273 7.198 7.836 29 0.365 0.273 7.196 7.835 30 0.365 0.273 7.197 7.835 31 0.366 0.273 7.197 7.836 32 0.365 0.273 7.196 7.834 33 0.366 0.275 7.194 7.835 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.194 7.835 36 0.365 0.273 7.198 7.837 37 0.365 0.272 7.198 7.835 38 0.364 0.271 7.198 7.834 39 0.365 0.273 7.198 7.835 40 0.365 0.273 7.198 7.836 41 0.366 0.274 7.198 7.838 42 0.366 0.274 7.198 7.837 43 0.367 0.274 7.198 7.839 44 0.366 0.274 7.198 7.838 45 0.366 0.273 7.201 7.841 46 0.365 0.274 7.197 7.837 47 0.366 0.274 7.193 7.833 48 0.365 0.273 7.199 7.837 49 0.369 0.214 7.215 7.797 50 0.374 0.213 7.205 7.793 51 0.365 0.212 7.209 7.786 52 0.375 0.215 7.203 7.793 53 0.364 0.215 7.209 7.788 54 0.375 0.213 7.206 7.794 55 0.376 0.215 7.208 7.800 56 0.376 0.215 7.202 7.793 57 0.375 0.215 7.203 7.792 58 0.376 0.214 7.204 7.794 59 0.375 0.214 7.202 7.792 60 0.375 0.217 7.209 7.801 61 0.376 0.216 7.201 7.794 62 0.382 0.228 7.215 7.825 63 0.375 0.214 7.205 7.793 64 0.375 0.215 7.204 7.793 65 0.780 0.346 0.160 1.286 66 1.044 0.533 0.244 1.821 67 1.123 0.623 0.332 2.078 68 1.157 0.603 0.336 2.096 69 0.155 0.615 0.000 0.770 70 0.148 0.636 0.000 0.784 71 0.156 0.617 0.000 0.773 72 0.157 0.611 0.000 0.768 73 0.536 0.656 0.079 1.272 -------------------------------------------------- tot 28.94 20.85 462.00 511.79 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 0.000 0.000 2 0.000 0.000 0.000 0.000 3 0.000 0.000 0.000 0.000 4 0.000 0.000 0.000 0.000 5 0.000 0.000 0.000 0.000 6 0.000 0.000 0.000 0.000 7 0.000 -0.000 0.000 0.000 8 0.000 0.000 0.000 0.000 9 0.000 -0.000 0.000 0.000 10 0.000 -0.000 0.000 0.000 11 0.000 0.000 0.000 0.000 12 0.000 0.000 0.000 0.000 13 0.000 0.000 0.000 0.000 14 0.000 0.000 0.000 0.000 15 0.000 0.000 0.000 0.000 16 0.000 0.000 0.000 0.000 17 0.000 -0.000 0.000 0.000 18 0.000 -0.000 0.000 0.000 19 0.000 0.000 0.000 0.000 20 0.000 -0.000 0.000 0.000 21 0.000 0.000 0.000 0.000 22 0.000 -0.000 0.000 0.000 23 0.000 -0.000 0.000 0.000 24 0.000 0.000 0.000 0.000 25 0.000 0.000 0.000 0.000 26 0.000 -0.000 0.000 0.000 27 0.000 -0.000 0.000 0.000 28 0.000 -0.000 0.000 0.000 29 0.000 0.000 0.000 0.000 30 0.000 -0.000 0.000 0.000 31 0.000 0.000 0.000 0.000 32 0.000 -0.000 0.000 0.000 33 0.000 0.000 0.000 0.000 34 0.000 0.000 0.000 0.000 35 0.000 0.000 0.000 0.000 36 0.000 -0.000 0.000 0.000 37 0.000 0.000 0.000 0.000 38 0.000 0.000 0.000 0.000 39 0.000 0.000 0.000 0.000 40 0.000 0.000 0.000 0.000 41 0.000 -0.000 0.000 0.000 42 0.000 0.000 0.000 0.000 43 0.000 0.000 0.000 0.000 44 0.000 0.000 0.000 0.000 45 0.000 0.000 0.000 0.000 46 0.000 0.000 0.000 0.000 47 0.000 -0.000 0.000 0.000 48 0.000 -0.000 0.000 0.000 49 0.000 -0.000 0.000 0.000 50 -0.000 -0.000 0.000 0.000 51 -0.000 -0.000 0.000 0.000 52 -0.000 -0.000 0.000 0.000 53 -0.000 -0.000 0.000 0.000 54 -0.000 -0.000 0.000 0.000 55 -0.000 -0.000 0.000 0.000 56 -0.000 -0.000 0.000 0.000 57 -0.000 -0.000 0.000 0.000 58 -0.000 -0.000 0.000 0.000 59 -0.000 -0.000 0.000 0.000 60 -0.000 -0.000 0.000 0.000 61 -0.000 -0.000 0.000 0.000 62 -0.000 -0.000 0.000 0.000 63 -0.000 -0.000 0.000 0.000 64 -0.000 -0.000 0.000 0.000 65 -0.000 -0.000 0.000 -0.000 66 -0.000 -0.000 0.000 -0.000 67 -0.000 0.000 -0.000 -0.000 68 0.000 0.000 -0.000 0.000 69 -0.000 0.000 -0.000 0.000 70 0.000 -0.000 -0.000 -0.000 71 0.000 0.000 -0.000 0.000 72 0.000 0.000 -0.000 0.000 73 -0.000 -0.000 0.000 -0.000 -------------------------------------------------- tot 0.00 -0.00 0.00 0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 6208.378 User time (sec): 5166.762 System time (sec): 1041.616 Elapsed time (sec): 6211.647 Maximum memory used (kb): 215184. Average memory used (kb): N/A Minor page faults: 338933 Major page faults: 7 Voluntary context switches: 3742