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 13:02:27 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80 18 2.80 2 0.411 0.913 0.000- 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 9 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80 32 2.80 5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79 24 2.81 6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80 32 2.80 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 2.80 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 2.79 24 2.80 22 2.81 9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 11 2.77 4 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 28 2.80 20 2.80 17 2.80 11 0.661 0.913 0.001- 10 2.77 2 2.77 13 2.77 15 2.77 1 2.77 9 2.77 21 2.80 17 2.80 30 2.80 12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.79 28 2.80 27 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 15 2.77 13 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 8 2.77 11 2.77 13 2.77 16 2.77 14 2.77 31 2.80 22 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 40 2.77 36 2.77 21 2.77 30 2.77 28 2.77 38 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 17 2.77 24 2.77 29 2.77 44 2.78 19 2.78 5 2.79 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 26 2.78 25 2.78 18 2.78 1 2.79 3 2.80 2 2.80 20 0.995 0.496 0.079- 34 2.75 18 2.77 24 2.77 36 2.77 28 2.77 17 2.77 22 2.77 27 2.77 35 2.78 5 2.79 16 2.79 10 2.80 21 0.495 0.996 0.080- 19 2.77 30 2.77 23 2.77 17 2.77 38 2.77 31 2.77 37 2.77 39 2.77 22 2.77 15 2.80 11 2.80 2 2.81 22 0.245 0.246 0.080- 27 2.76 35 2.76 33 2.76 31 2.77 39 2.77 23 2.77 24 2.77 21 2.77 20 2.77 15 2.80 16 2.81 8 2.81 23 0.245 0.997 0.080- 45 2.75 24 2.76 21 2.77 22 2.77 19 2.77 32 2.78 39 2.78 26 2.78 46 2.78 8 2.79 4 2.80 2 2.80 24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.76 20 2.77 22 2.77 46 2.77 18 2.77 32 2.78 29 2.78 8 2.80 6 2.80 5 2.81 25 0.495 0.496 0.079- 43 2.75 41 2.77 42 2.77 31 2.77 18 2.77 27 2.77 29 2.77 19 2.78 26 2.78 7 2.79 14 2.79 3 2.80 26 0.244 0.746 0.079- 43 2.75 45 2.77 32 2.77 28 2.77 27 2.77 19 2.78 25 2.78 47 2.78 23 2.78 4 2.79 3 2.79 12 2.79 27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 25 2.77 26 2.77 28 2.77 33 2.79 16 2.79 14 2.79 12 2.80 28 0.995 0.746 0.080- 34 2.76 20 2.77 17 2.77 26 2.77 40 2.77 32 2.77 30 2.77 27 2.77 47 2.78 9 2.79 10 2.80 12 2.80 29 0.745 0.245 0.080- 42 2.75 44 2.77 32 2.77 30 2.77 18 2.77 31 2.77 25 2.77 24 2.78 48 2.78 6 2.79 13 2.80 7 2.80 30 0.744 0.996 0.080- 40 2.76 21 2.77 37 2.77 31 2.77 17 2.77 29 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 22 2.77 33 2.77 27 2.77 30 2.77 25 2.77 21 2.77 29 2.77 37 2.78 15 2.80 13 2.80 14 2.81 32 0.995 0.996 0.080- 47 2.76 48 2.77 26 2.77 46 2.77 29 2.77 28 2.77 30 2.77 23 2.78 24 2.78 9 2.80 4 2.80 6 2.80 33 0.329 0.329 0.158- 49 2.75 22 2.76 31 2.77 37 2.77 39 2.77 43 2.77 34 2.77 42 2.78 35 2.78 27 2.79 51 2.79 50 2.81 34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 40 2.78 47 2.78 43 2.78 53 2.79 55 2.80 51 2.81 35 0.078 0.329 0.158- 24 2.76 44 2.76 22 2.76 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77 33 2.78 20 2.78 58 2.81 57 2.81 36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 20 2.77 34 2.77 35 2.77 44 2.77 38 2.78 55 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 39 2.77 38 2.77 21 2.77 42 2.77 31 2.78 48 2.78 52 2.80 50 2.80 56 2.80 38 0.578 0.829 0.158- 41 2.77 21 2.77 37 2.77 17 2.77 45 2.77 40 2.77 19 2.77 39 2.77 36 2.78 64 2.80 61 2.80 56 2.81 39 0.328 0.079 0.158- 45 2.76 35 2.77 22 2.77 37 2.77 33 2.77 46 2.77 21 2.77 38 2.77 23 2.78 50 2.80 61 2.80 57 2.81 40 0.828 0.830 0.157- 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 0.579 0.157- 18 2.75 36 2.76 62 2.76 19 2.77 25 2.77 38 2.77 42 2.77 43 2.78 44 2.78 60 2.79 45 2.80 64 2.82 42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.76 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78 49 2.78 43 2.78 60 2.80 52 2.82 43 0.328 0.579 0.156- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 45 2.78 42 2.78 62 2.79 53 2.79 49 2.80 44 0.830 0.327 0.157- 46 2.75 24 2.76 35 2.76 48 2.76 29 2.77 42 2.77 36 2.77 18 2.78 60 2.78 41 2.78 58 2.80 59 2.81 45 0.327 0.831 0.157- 23 2.75 46 2.76 62 2.76 39 2.76 19 2.76 26 2.77 47 2.77 38 2.77 43 2.78 41 2.80 63 2.82 61 2.82 46 0.078 0.079 0.158- 44 2.75 45 2.76 35 2.77 32 2.77 48 2.77 39 2.77 47 2.77 24 2.77 23 2.78 63 2.80 57 2.80 59 2.81 47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 46 2.77 40 2.77 43 2.77 28 2.78 26 2.78 34 2.78 63 2.81 54 2.81 48 0.829 0.079 0.158- 42 2.76 44 2.76 40 2.77 47 2.77 32 2.77 46 2.77 30 2.77 37 2.78 29 2.78 52 2.80 54 2.80 59 2.80 49 0.412 0.411 0.235- 66 2.74 33 2.75 52 2.77 50 2.78 42 2.78 53 2.79 60 2.80 51 2.80 43 2.80 62 2.82 50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80 33 2.81 51 0.159 0.412 0.236- 58 2.75 57 2.76 35 2.77 55 2.78 50 2.79 33 2.79 53 2.80 49 2.80 34 2.81 52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.79 48 2.80 37 2.80 42 2.82 53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 68 2.77 34 2.79 55 2.79 49 2.79 43 2.79 62 2.80 51 2.80 54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81 47 2.81 55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 40 2.78 58 2.78 36 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 2.81 40 2.81 57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.76 59 2.77 50 2.77 58 2.77 46 2.80 39 2.81 35 2.81 58 0.911 0.412 0.237- 60 2.74 51 2.75 59 2.77 64 2.77 57 2.77 55 2.78 44 2.80 35 2.81 36 2.81 59 0.912 0.162 0.237- 60 2.76 63 2.76 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81 44 2.81 60 0.664 0.412 0.236- 58 2.74 59 2.76 64 2.77 44 2.78 52 2.79 41 2.79 42 2.80 49 2.80 62 2.80 61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.77 63 2.77 64 2.78 39 2.80 38 2.80 45 2.82 62 0.412 0.665 0.234- 66 2.19 61 2.74 64 2.75 45 2.76 41 2.76 63 2.76 43 2.79 53 2.80 60 2.80 49 2.82 63 0.161 0.913 0.237- 57 2.76 62 2.76 59 2.76 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81 45 2.82 64 0.662 0.662 0.237- 62 2.75 55 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.80 36 2.81 41 2.82 65 0.554 0.387 0.322- 69 1.24 66 1.79 66 0.451 0.563 0.302- 69 1.03 65 1.79 62 2.19 49 2.74 67 0.250 0.501 0.327- 70 0.97 68 1.57 68 0.104 0.638 0.326- 70 0.96 67 1.57 53 2.77 69 0.440 0.498 0.325- 66 1.03 65 1.24 70 0.152 0.539 0.321- 68 0.96 67 0.97 71 0.599 0.378 0.377- 72 0.324 0.510 0.396- 73 0.475 0.422 0.402- 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 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550 position of ions in fractional coordinates (direct lattice) 0.660859840 0.663123840 0.000668000 0.411075200 0.913084940 0.000480270 0.411072160 0.663175340 0.000659020 0.160843860 0.913184500 0.000805310 0.910880230 0.412964940 0.000728080 0.911253970 0.162771800 0.001013240 0.661158480 0.412944920 0.000758370 0.161171360 0.163078680 0.000777750 0.910858400 0.913073750 0.000927990 0.910612030 0.663199980 0.000540730 0.660885080 0.912963360 0.000705700 0.160811070 0.663162780 0.000488590 0.661142840 0.162660090 0.000879100 0.411249180 0.412792700 0.000631590 0.411097670 0.162860400 0.000942140 0.161047110 0.412823150 0.000674940 0.744482580 0.745949570 0.079765810 0.744939270 0.495653530 0.079720900 0.494650040 0.746247180 0.079609570 0.994533350 0.495875360 0.079460460 0.494761040 0.995827120 0.079920700 0.245092270 0.246230690 0.080094830 0.244715640 0.996535810 0.079597950 0.995302260 0.245771120 0.079937220 0.494886610 0.495734410 0.079456080 0.244377280 0.746027850 0.079410690 0.244772330 0.495652260 0.079348510 0.994511970 0.745793140 0.079587810 0.745031720 0.245455070 0.079816520 0.744419780 0.995864340 0.080026240 0.494667260 0.245871200 0.079939230 0.994802520 0.995648670 0.080172540 0.328643160 0.328929280 0.157795300 0.077819910 0.578610560 0.156712860 0.078254730 0.328641670 0.157645000 0.828111140 0.578303900 0.157331030 0.578054930 0.078854230 0.157908990 0.578047770 0.828944420 0.157708230 0.327976960 0.079351470 0.157806230 0.827806010 0.829565920 0.157476510 0.578969570 0.578678790 0.157022000 0.579491270 0.328212850 0.157114680 0.328292540 0.579297140 0.156476570 0.829620830 0.327490980 0.157451290 0.326989610 0.831039630 0.156835070 0.078109790 0.079170660 0.157900230 0.077996660 0.829215000 0.157579460 0.828508330 0.078673850 0.157946430 0.411968940 0.410954550 0.235078790 0.411626000 0.160798290 0.237152790 0.159342250 0.411758310 0.235996090 0.662074770 0.161196670 0.236877030 0.160989570 0.663103960 0.235013440 0.911015220 0.912210450 0.237159040 0.909596790 0.662897690 0.235558170 0.661302450 0.912095900 0.237087560 0.161273700 0.161490030 0.237173660 0.911135400 0.411752110 0.236842670 0.911729840 0.161519610 0.237291160 0.663854670 0.411626380 0.235772490 0.411372010 0.912831750 0.236917840 0.412011690 0.665395050 0.234375630 0.161420150 0.912803960 0.236956640 0.661632630 0.662362280 0.236870000 0.553714770 0.387483500 0.321704020 0.451266970 0.563250030 0.301663340 0.250142620 0.501419040 0.327448750 0.103757730 0.637682750 0.326220930 0.440460260 0.498211090 0.324582010 0.152422360 0.538720120 0.320563510 0.598545640 0.377946360 0.376828770 0.324004550 0.510127620 0.396393390 0.474845560 0.421699110 0.401997930 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 0.970586 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 11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000 5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000 0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550 length of vectors 11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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) 0.66085984 0.66312384 0.00066800 0.41107520 0.91308494 0.00048027 0.41107216 0.66317534 0.00065902 0.16084386 0.91318450 0.00080531 0.91088023 0.41296494 0.00072808 0.91125397 0.16277180 0.00101324 0.66115848 0.41294492 0.00075837 0.16117136 0.16307868 0.00077775 0.91085840 0.91307375 0.00092799 0.91061203 0.66319998 0.00054073 0.66088508 0.91296336 0.00070570 0.16081107 0.66316278 0.00048859 0.66114284 0.16266009 0.00087910 0.41124918 0.41279270 0.00063159 0.41109767 0.16286040 0.00094214 0.16104711 0.41282315 0.00067494 0.74448258 0.74594957 0.07976581 0.74493927 0.49565353 0.07972090 0.49465004 0.74624718 0.07960957 0.99453335 0.49587536 0.07946046 0.49476104 0.99582712 0.07992070 0.24509227 0.24623069 0.08009483 0.24471564 0.99653581 0.07959795 0.99530226 0.24577112 0.07993722 0.49488661 0.49573441 0.07945608 0.24437728 0.74602785 0.07941069 0.24477233 0.49565226 0.07934851 0.99451197 0.74579314 0.07958781 0.74503172 0.24545507 0.07981652 0.74441978 0.99586434 0.08002624 0.49466726 0.24587120 0.07993923 0.99480252 0.99564867 0.08017254 0.32864316 0.32892928 0.15779530 0.07781991 0.57861056 0.15671286 0.07825473 0.32864167 0.15764500 0.82811114 0.57830390 0.15733103 0.57805493 0.07885423 0.15790899 0.57804777 0.82894442 0.15770823 0.32797696 0.07935147 0.15780623 0.82780601 0.82956592 0.15747651 0.57896957 0.57867879 0.15702200 0.57949127 0.32821285 0.15711468 0.32829254 0.57929714 0.15647657 0.82962083 0.32749098 0.15745129 0.32698961 0.83103963 0.15683507 0.07810979 0.07917066 0.15790023 0.07799666 0.82921500 0.15757946 0.82850833 0.07867385 0.15794643 0.41196894 0.41095455 0.23507879 0.41162600 0.16079829 0.23715279 0.15934225 0.41175831 0.23599609 0.66207477 0.16119667 0.23687703 0.16098957 0.66310396 0.23501344 0.91101522 0.91221045 0.23715904 0.90959679 0.66289769 0.23555817 0.66130245 0.91209590 0.23708756 0.16127370 0.16149003 0.23717366 0.91113540 0.41175211 0.23684267 0.91172984 0.16151961 0.23729116 0.66385467 0.41162638 0.23577249 0.41137201 0.91283175 0.23691784 0.41201169 0.66539505 0.23437563 0.16142015 0.91280396 0.23695664 0.66163263 0.66236228 0.23687000 0.55371477 0.38748350 0.32170402 0.45126697 0.56325003 0.30166334 0.25014262 0.50141904 0.32744875 0.10375773 0.63768275 0.32622093 0.44046026 0.49821109 0.32458201 0.15242236 0.53872012 0.32056351 0.59854564 0.37794636 0.37682877 0.32400455 0.51012762 0.39639339 0.47484556 0.42169911 0.40199793 position of ions in cartesian coordinates (Angst): 11.00287971 6.36700771 0.01940701 9.61918928 8.76701832 0.01395300 8.23379439 6.36750219 0.01914612 6.84545157 8.76797425 0.02339620 12.38808738 3.96509792 0.02115248 11.00529802 1.56285937 0.02943707 9.61933655 3.96490570 0.02203248 2.69090899 1.56580589 0.02259551 15.16017315 8.76691088 0.02696035 13.77227911 6.36773877 0.01570951 12.38813224 8.76585097 0.02050229 5.45910531 6.36738160 0.01419472 8.23172190 1.56178678 0.02553998 6.84777354 3.96344415 0.01834921 5.46060674 1.56371007 0.02737144 4.07397723 3.96373652 0.01960863 12.38913682 7.16226198 2.31738916 11.00669670 4.75903543 2.31608442 9.62091844 7.16511949 2.31285001 13.77515078 4.76116534 2.30851801 11.00568282 9.56147038 2.32188909 4.08228060 2.36419294 2.32694799 8.23738329 9.56827489 2.31251242 12.39723545 2.35978036 2.32236904 8.23483644 4.75981200 2.30839076 6.84495376 7.16301359 2.30707207 5.46138927 4.75902324 2.30526559 15.16032027 7.16076001 2.31221783 9.62075922 2.35674580 2.31886241 13.77383040 9.56182775 2.32495528 6.84730051 2.36074129 2.32242743 16.54860302 9.55975699 2.32920565 5.46703632 3.15822647 4.58433404 4.07027976 5.55555038 4.55288655 2.68941071 3.15546497 4.57996746 12.38698296 5.55260597 4.57084588 6.84596110 0.75712176 4.58763701 11.00396861 7.95914006 4.58180445 4.07612831 0.76189603 4.58465158 13.77645827 7.96510741 4.57507242 9.62685370 5.55620549 4.56186781 8.24419251 3.15134764 4.56456039 6.85105055 5.56214260 4.54602175 11.01335205 3.14441658 4.57433972 8.23212681 7.97925729 4.55643704 1.30487389 0.76015998 4.58738251 5.46145236 7.96173804 4.57806337 9.62171274 0.75538984 4.58872473 6.84556375 3.94579509 6.82960582 5.45503308 1.54391064 6.88986052 4.04917274 3.95351242 6.85625559 8.23394172 1.54773570 6.88184903 5.46075826 6.36681684 6.82770724 15.15712614 8.75862188 6.89004210 13.75934752 6.36483633 6.84353296 12.38795085 8.75752202 6.88796543 2.68323702 1.55055241 6.89046684 12.38419316 3.95345289 6.88085079 11.00363249 1.55083642 6.89388050 9.64191968 3.95224569 6.84975948 9.62107643 8.76458731 6.88303466 8.25651572 6.38881482 6.80917732 6.84973133 8.76432048 6.88416189 11.00722588 6.35969557 6.88164479 8.28697489 3.72043695 9.34627767 8.12549931 5.40806569 8.76404758 5.55289698 4.81439318 9.51317593 4.68531344 6.12273416 9.47750480 7.64514634 4.78359194 9.42989022 4.67625896 5.17254086 9.31314311 8.73114157 3.62886575 10.94778461 6.42007232 4.89800893 11.51618401 7.60223242 4.04895937 11.67900941 -------------------------------------------------------------------------------------------------------- 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 : 8992 total energy-change (2. order) : 0.4225655E+04 (-0.2538237E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14410.591369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635697 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403485.46674410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.58131539 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00242759 eigenvalues EBANDS = 2473.91920053 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4225.65454783 eV energy without entropy = 4225.65697542 energy(sigma->0) = 4225.65535703 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11016 total energy-change (2. order) :-0.4327824E+04 (-0.3921821E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14410.591369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635697 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403485.46674410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.58131539 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00424938 eigenvalues EBANDS = -1853.90258624 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -102.16906073 eV energy without entropy = -102.16481134 energy(sigma->0) = -102.16764427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10280 total energy-change (2. order) :-0.3230902E+03 (-0.3016285E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14410.591369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635697 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403485.46674410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.58131539 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01088056 eigenvalues EBANDS = -2177.00793948 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.25928403 eV energy without entropy = -425.27016459 energy(sigma->0) = -425.26291088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10696 total energy-change (2. order) :-0.8523303E+01 (-0.8419949E+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 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14410.591369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635697 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403485.46674410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.58131539 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01090204 eigenvalues EBANDS = -2185.53126362 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.78258668 eV energy without entropy = -433.79348873 energy(sigma->0) = -433.78622070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11176 total energy-change (2. order) :-0.2921115E+00 (-0.2914636E+00) number of electron 674.0000009 magnetization 69.8661536 augmentation part 188.2506035 magnetization 53.6508449 DIPCOR: dipole corrections for dipol direction 3 min pos 239, dipolmoment 0.000000 0.000000 -0.000326 electrons x Angstroem Tr[quadrupol] -14410.591369 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10044E+02 rms(broyden)= 0.10044E+02 rms(prec ) = 0.10122E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.65635697 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403485.46674410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.58131539 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01090417 eigenvalues EBANDS = -2185.82337726 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.07469819 eV energy without entropy = -434.08560236 energy(sigma->0) = -434.07833292 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9686 total energy-change (2. order) : 0.4354435E+02 (-0.1108234E+02) number of electron 674.0000009 magnetization 67.4032409 augmentation part 199.8379347 magnetization 51.2849544 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 0.974088 electrons x Angstroem Tr[quadrupol] -14396.831613 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.027759 eV added-field ion interaction 11.091124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75777E+01 rms(broyden)= 0.75768E+01 rms(prec ) = 0.82601E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8362 0.8362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.71565763 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402628.26435607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00553232 PAW double counting = 52129.59457991 -50421.61208600 entropy T*S EENTRO = -0.00614983 eigenvalues EBANDS = -2925.07844777 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.53034688 eV energy without entropy = -390.52419705 energy(sigma->0) = -390.52829694 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11584 total energy-change (2. order) :-0.4679016E+03 (-0.4870071E+02) number of electron 674.0000008 magnetization 65.9853699 augmentation part 180.8449214 magnetization 45.4892106 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -7.099335 electrons x Angstroem Tr[quadrupol] -14406.730163 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -1.474497 eV added-field ion interaction -313.834341 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15291E+02 rms(broyden)= 0.15290E+02 rms(prec ) = 0.20893E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5592 0.9845 0.1340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1038.34345431 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403474.01540096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.27696159 PAW double counting = 55615.07590974 -53934.98914237 entropy T*S EENTRO = -0.00390708 eigenvalues EBANDS = -2185.23473263 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -858.43193446 eV energy without entropy = -858.42802738 energy(sigma->0) = -858.43063210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9955 total energy-change (2. order) : 0.3669466E+03 (-0.1111958E+02) number of electron 674.0000009 magnetization 62.8036374 augmentation part 194.6318284 magnetization 51.5599932 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 1.467564 electrons x Angstroem Tr[quadrupol] -14414.023644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.063009 eV added-field ion interaction 60.496710 eV (added to PSCEN) Broyden mixing: rms(total) = 0.90597E+01 rms(broyden)= 0.90594E+01 rms(prec ) = 0.10208E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6076 1.3505 0.3191 0.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1414.08599323 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403285.74318283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.75585344 PAW double counting = 57457.45139245 -55800.74113309 entropy T*S EENTRO = 0.00845011 eigenvalues EBANDS = -2358.41761731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -491.48532106 eV energy without entropy = -491.49377117 energy(sigma->0) = -491.48813776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10208 total energy-change (2. order) : 0.7355498E+02 (-0.7330613E+01) number of electron 674.0000009 magnetization 59.5820976 augmentation part 200.0194088 magnetization 50.4390821 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.571825 electrons x Angstroem Tr[quadrupol] -14389.263726 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009566 eV added-field ion interaction -26.984309 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60593E+01 rms(broyden)= 0.60591E+01 rms(prec ) = 0.83048E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7233 1.7560 0.6815 0.3370 0.1188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.65841722 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402542.32525374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.70555791 PAW double counting = 60593.47004064 -58970.74488609 entropy T*S EENTRO = -0.00755612 eigenvalues EBANDS = -2912.80158762 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.93034485 eV energy without entropy = -417.92278873 energy(sigma->0) = -417.92782614 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10290 total energy-change (2. order) : 0.4871143E+02 (-0.3615194E+01) number of electron 674.0000009 magnetization 57.3425042 augmentation part 200.0131684 magnetization 41.4414068 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -1.889568 electrons x Angstroem Tr[quadrupol] -14419.177761 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.104456 eV added-field ion interaction -60.979428 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31475E+01 rms(broyden)= 0.31474E+01 rms(prec ) = 0.42849E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7283 1.8984 0.6505 0.6505 0.3212 0.1210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1292.56840877 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403225.25218800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 378.43308155 PAW double counting = 61570.54222540 -59944.18887327 entropy T*S EENTRO = 0.00126002 eigenvalues EBANDS = -2156.43775322 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.21891583 eV energy without entropy = -369.22017585 energy(sigma->0) = -369.21933584 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10377 total energy-change (2. order) :-0.1158639E+02 (-0.1753084E+01) number of electron 674.0000009 magnetization 56.1501438 augmentation part 200.8740770 magnetization 39.8230879 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.063954 electrons x Angstroem Tr[quadrupol] -14423.605377 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000120 eV added-field ion interaction 2.636329 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38701E+01 rms(broyden)= 0.38693E+01 rms(prec ) = 0.51537E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7114 2.1713 0.6540 0.5127 0.5127 0.2966 0.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.28850234 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403251.51160338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65548309 PAW double counting = 62251.40943951 -60630.02059651 entropy T*S EENTRO = -0.00301401 eigenvalues EBANDS = -2196.73843593 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.80530196 eV energy without entropy = -380.80228795 energy(sigma->0) = -380.80429729 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9968 total energy-change (2. order) : 0.9554086E+01 (-0.4842933E+00) number of electron 674.0000009 magnetization 54.9659705 augmentation part 200.9742450 magnetization 40.2028353 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.290875 electrons x Angstroem Tr[quadrupol] -14417.656881 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002475 eV added-field ion interaction 12.858460 eV (added to PSCEN) Broyden mixing: rms(total) = 0.23789E+01 rms(broyden)= 0.23788E+01 rms(prec ) = 0.29248E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6775 2.0779 0.5668 0.5668 0.5623 0.5623 0.1212 0.2854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1366.50827772 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403140.90599265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.73028613 PAW double counting = 62748.71177772 -61133.16234566 entropy T*S EENTRO = -0.01088293 eigenvalues EBANDS = -2301.23725935 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.25121608 eV energy without entropy = -371.24033316 energy(sigma->0) = -371.24758844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10207 total energy-change (2. order) : 0.2418889E+01 (-0.1637170E+00) number of electron 674.0000009 magnetization 53.9852151 augmentation part 201.0736049 magnetization 38.2242066 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.484715 electrons x Angstroem Tr[quadrupol] -14413.426834 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006874 eV added-field ion interaction 22.873597 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16828E+01 rms(broyden)= 0.16828E+01 rms(prec ) = 0.20786E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6541 2.0768 0.6916 0.6916 0.1212 0.4912 0.4912 0.2848 0.3843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1376.51901558 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403052.07001188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.83556589 PAW double counting = 62521.06934573 -60902.83590520 entropy T*S EENTRO = -0.01294692 eigenvalues EBANDS = -2400.45231305 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.83232691 eV energy without entropy = -368.81937999 energy(sigma->0) = -368.82801127 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10295 total energy-change (2. order) :-0.2807779E+01 (-0.1325818E+00) number of electron 674.0000009 magnetization 51.2406279 augmentation part 200.9839906 magnetization 35.5427947 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.545667 electrons x Angstroem Tr[quadrupol] -14410.003832 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008711 eV added-field ion interaction 17.609550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13936E+01 rms(broyden)= 0.13936E+01 rms(prec ) = 0.15592E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6888 2.1242 0.9723 0.9723 0.5637 0.4773 0.4773 0.1212 0.2923 0.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.25313187 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402998.68813532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.82092416 PAW double counting = 62521.26737747 -60902.62851116 entropy T*S EENTRO = -0.01109742 eigenvalues EBANDS = -2448.76871833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.64010580 eV energy without entropy = -371.62900837 energy(sigma->0) = -371.63640665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11344 total energy-change (2. order) :-0.9121087E+01 (-0.2739744E+00) number of electron 674.0000009 magnetization 48.9073944 augmentation part 201.0593154 magnetization 33.8299062 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.582709 electrons x Angstroem Tr[quadrupol] -14404.033257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.009934 eV added-field ion interaction 34.452301 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16471E+01 rms(broyden)= 0.16470E+01 rms(prec ) = 0.20400E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7081 2.1009 1.0359 1.0359 0.5922 0.5922 0.6675 0.4566 0.1212 0.2785 0.1996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1388.09465949 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402893.05351197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.51566301 PAW double counting = 62680.32801085 -61062.51553874 entropy T*S EENTRO = -0.01199745 eigenvalues EBANDS = -2573.23340060 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.76119247 eV energy without entropy = -380.74919503 energy(sigma->0) = -380.75719332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11032 total energy-change (2. order) :-0.5066197E+01 (-0.2382438E+00) number of electron 674.0000009 magnetization 47.1987826 augmentation part 200.4569054 magnetization 31.7787475 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 0.354684 electrons x Angstroem Tr[quadrupol] -14406.858125 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003680 eV added-field ion interaction 24.145185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13561E+01 rms(broyden)= 0.13561E+01 rms(prec ) = 0.17196E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7197 2.0940 1.1482 1.1482 0.8302 0.6488 0.6488 0.1212 0.3952 0.3952 0.2896 0.1968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1377.79379693 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402990.96096610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 361.54031554 PAW double counting = 62641.72631111 -61021.11508176 entropy T*S EENTRO = -0.00620701 eigenvalues EBANDS = -2469.92048126 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.82738962 eV energy without entropy = -385.82118261 energy(sigma->0) = -385.82532061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10681 total energy-change (2. order) :-0.2429810E+01 (-0.1255983E+00) number of electron 674.0000009 magnetization 45.1294378 augmentation part 200.1481232 magnetization 30.1394864 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.265529 electrons x Angstroem Tr[quadrupol] -14408.852107 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002063 eV added-field ion interaction 11.738023 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10496E+01 rms(broyden)= 0.10496E+01 rms(prec ) = 0.13026E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7265 1.9814 1.6189 1.1986 0.8092 0.6786 0.6786 0.4553 0.4553 0.1212 0.2875 0.2397 0.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.38825266 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403056.33411389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 359.81673100 PAW double counting = 62603.27153397 -60981.50253742 entropy T*S EENTRO = -0.00635242 eigenvalues EBANDS = -2394.00563661 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.25719977 eV energy without entropy = -388.25084736 energy(sigma->0) = -388.25508230 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10706 total energy-change (2. order) :-0.2869064E+01 (-0.9210792E-01) number of electron 674.0000009 magnetization 43.6884486 augmentation part 200.1005604 magnetization 29.3890587 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.195920 electrons x Angstroem Tr[quadrupol] -14409.929859 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001123 eV added-field ion interaction 10.414543 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76629E+00 rms(broyden)= 0.76627E+00 rms(prec ) = 0.92983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7259 2.0520 2.0520 1.0122 0.7093 0.7093 0.7423 0.4850 0.4850 0.1212 0.3477 0.2800 0.2479 0.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1364.06571252 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403077.08881565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.54020305 PAW double counting = 62543.03934461 -60921.04939051 entropy T*S EENTRO = -0.00637040 eigenvalues EBANDS = -2372.74187036 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.12626379 eV energy without entropy = -391.11989340 energy(sigma->0) = -391.12414033 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) :-0.1944083E+01 (-0.3548523E-01) number of electron 674.0000009 magnetization 42.2647728 augmentation part 200.2178087 magnetization 28.5859275 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.247706 electrons x Angstroem Tr[quadrupol] -14409.515213 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001795 eV added-field ion interaction 13.906394 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66475E+00 rms(broyden)= 0.66474E+00 rms(prec ) = 0.77630E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7196 2.3242 1.8906 0.7663 0.7663 0.8667 0.8667 0.5281 0.5281 0.1212 0.3548 0.3548 0.2885 0.1935 0.2244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.55689157 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403058.38206484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.88367804 PAW double counting = 62488.55171523 -60866.68572877 entropy T*S EENTRO = -0.01070931 eigenvalues EBANDS = -2395.09905119 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -393.07034634 eV energy without entropy = -393.05963703 energy(sigma->0) = -393.06677657 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10516 total energy-change (2. order) :-0.1554000E+01 (-0.2415958E-01) number of electron 674.0000009 magnetization 40.2085584 augmentation part 200.3103833 magnetization 27.1212031 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 0.319562 electrons x Angstroem Tr[quadrupol] -14408.954461 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002988 eV added-field ion interaction 18.893887 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66044E+00 rms(broyden)= 0.66043E+00 rms(prec ) = 0.76306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7311 2.4987 1.8256 0.9073 0.9073 0.8554 0.8554 0.5938 0.5938 0.4242 0.4242 0.1212 0.2866 0.2533 0.1929 0.2266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.54319208 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403038.50757981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 354.63123558 PAW double counting = 62455.61475710 -60833.91924647 entropy T*S EENTRO = -0.01408082 eigenvalues EBANDS = -2420.08754731 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.62434671 eV energy without entropy = -394.61026589 energy(sigma->0) = -394.61965311 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11362 total energy-change (2. order) :-0.1868429E+01 (-0.4248415E-01) number of electron 674.0000009 magnetization 37.0099559 augmentation part 200.3763381 magnetization 24.7941954 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.395732 electrons x Angstroem Tr[quadrupol] -14408.481572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004582 eV added-field ion interaction 22.216668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64986E+00 rms(broyden)= 0.64986E+00 rms(prec ) = 0.73990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7787 2.4896 2.2679 1.2967 1.2967 0.7279 0.7279 0.5444 0.5444 0.5756 0.5756 0.1212 0.3635 0.2864 0.2438 0.1930 0.2049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.86437881 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403023.56736924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.27588038 PAW double counting = 62406.45528723 -60784.75819079 entropy T*S EENTRO = -0.01547690 eigenvalues EBANDS = -2438.86220798 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.49277555 eV energy without entropy = -396.47729865 energy(sigma->0) = -396.48761659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12227 total energy-change (2. order) :-0.2813789E+01 (-0.7959689E-01) number of electron 674.0000009 magnetization 32.9603636 augmentation part 200.3782453 magnetization 21.9365158 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 0.383174 electrons x Angstroem Tr[quadrupol] -14408.720094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004295 eV added-field ion interaction 21.511632 eV (added to PSCEN) Broyden mixing: rms(total) = 0.61484E+00 rms(broyden)= 0.61483E+00 rms(prec ) = 0.69118E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8560 3.3467 2.4771 1.5018 1.5018 0.7592 0.7592 0.7266 0.5595 0.5595 0.4844 0.4844 0.1212 0.3498 0.2864 0.2378 0.1932 0.2041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1375.15962880 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403025.36032438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.24294369 PAW double counting = 62307.99138342 -60685.68493716 entropy T*S EENTRO = -0.01467289 eigenvalues EBANDS = -2437.75550892 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.30656452 eV energy without entropy = -399.29189162 energy(sigma->0) = -399.30167355 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12792 total energy-change (2. order) :-0.3501663E+01 (-0.1155196E+00) number of electron 674.0000009 magnetization 28.2668384 augmentation part 200.2415069 magnetization 18.6786570 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.275359 electrons x Angstroem Tr[quadrupol] -14410.040703 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002218 eV added-field ion interaction 13.815689 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50202E+00 rms(broyden)= 0.50201E+00 rms(prec ) = 0.53570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9134 4.6666 2.3514 1.6108 1.6108 0.7783 0.7783 0.6655 0.6655 0.5643 0.5643 0.4220 0.4220 0.1212 0.2870 0.3004 0.2378 0.1931 0.2027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.46576308 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403052.11073386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.67799710 PAW double counting = 62196.03436196 -60572.77949116 entropy T*S EENTRO = -0.01376036 eigenvalues EBANDS = -2405.19728702 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.80822733 eV energy without entropy = -402.79446697 energy(sigma->0) = -402.80364055 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12862 total energy-change (2. order) :-0.3629628E+01 (-0.1162091E+00) number of electron 674.0000009 magnetization 25.5860141 augmentation part 200.1053870 magnetization 17.9033109 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.138853 electrons x Angstroem Tr[quadrupol] -14411.604630 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000564 eV added-field ion interaction 5.723865 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49571E+00 rms(broyden)= 0.49570E+00 rms(prec ) = 0.52099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9153 5.1600 2.3971 1.6608 1.6608 0.7877 0.7877 0.6654 0.6654 0.5725 0.5725 0.4339 0.4339 0.1212 0.3238 0.2875 0.2416 0.1931 0.2034 0.2223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.37559329 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403079.25039210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.81962351 PAW double counting = 62124.78899262 -60501.20052396 entropy T*S EENTRO = -0.02574040 eigenvalues EBANDS = -2371.06033147 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -406.43785558 eV energy without entropy = -406.41211518 energy(sigma->0) = -406.42927545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11636 total energy-change (2. order) :-0.1737867E+01 (-0.3419087E-01) number of electron 674.0000009 magnetization 23.5574499 augmentation part 200.0451226 magnetization 17.1268657 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 0.027281 electrons x Angstroem Tr[quadrupol] -14412.749261 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000022 eV added-field ion interaction 1.043185 eV (added to PSCEN) Broyden mixing: rms(total) = 0.48954E+00 rms(broyden)= 0.48954E+00 rms(prec ) = 0.50745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8845 5.2882 2.4297 1.6764 1.6764 0.7908 0.7908 0.6514 0.6514 0.5767 0.5767 0.4262 0.4262 0.1212 0.3119 0.2900 0.2473 0.2203 0.1928 0.2053 0.1409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.69545593 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403094.56403824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.37746387 PAW double counting = 62076.46177986 -60452.67628238 entropy T*S EENTRO = -0.02867123 eigenvalues EBANDS = -2351.55635319 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.17572245 eV energy without entropy = -408.14705123 energy(sigma->0) = -408.16616538 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11156 total energy-change (2. order) :-0.9857196E+00 (-0.1656587E-01) number of electron 674.0000009 magnetization 23.3000970 augmentation part 200.0277821 magnetization 17.8103627 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.068624 electrons x Angstroem Tr[quadrupol] -14413.706568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000138 eV added-field ion interaction -2.419365 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47440E+00 rms(broyden)= 0.47440E+00 rms(prec ) = 0.48519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8617 5.2080 2.4185 1.6620 1.6620 0.7904 0.7904 0.6503 0.6503 0.5770 0.5770 0.3336 0.4631 0.4631 0.1212 0.3466 0.2943 0.2813 0.2371 0.1930 0.2032 0.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.23279014 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403105.92196144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.56646120 PAW double counting = 62031.49975913 -60407.48944476 entropy T*S EENTRO = -0.03021761 eigenvalues EBANDS = -2337.13375169 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.16144209 eV energy without entropy = -409.13122449 energy(sigma->0) = -409.15136956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10908 total energy-change (2. order) :-0.1463356E+00 (-0.1366918E-02) number of electron 674.0000009 magnetization 24.8294246 augmentation part 200.0248771 magnetization 19.4801058 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.082798 electrons x Angstroem Tr[quadrupol] -14413.872030 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000201 eV added-field ion interaction -2.424972 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47720E+00 rms(broyden)= 0.47720E+00 rms(prec ) = 0.48874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8760 5.1221 2.3832 1.6318 1.6318 1.2501 0.7925 0.7925 0.6334 0.6334 0.5743 0.5743 0.5252 0.5252 0.1212 0.3589 0.3589 0.2858 0.2743 0.2389 0.1932 0.2027 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1351.22711996 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403107.26919560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.43282693 PAW double counting = 62028.11284684 -60404.09581265 entropy T*S EENTRO = -0.02993592 eigenvalues EBANDS = -2335.80055018 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.30777768 eV energy without entropy = -409.27784176 energy(sigma->0) = -409.29779904 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10909 total energy-change (2. order) : 0.4192660E+00 (-0.3464704E-02) number of electron 674.0000009 magnetization 29.1902340 augmentation part 200.0537706 magnetization 22.9120668 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.032613 electrons x Angstroem Tr[quadrupol] -14413.102821 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000031 eV added-field ion interaction -1.052477 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45728E+00 rms(broyden)= 0.45728E+00 rms(prec ) = 0.47510E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9939 5.3502 3.6678 2.2333 1.6046 1.6046 0.7856 0.7856 0.9126 0.9126 0.5551 0.5551 0.6336 0.6336 0.4284 0.4284 0.1212 0.3080 0.2866 0.2506 0.2377 0.1931 0.2028 0.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1352.59978472 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403097.77544361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 343.82999182 PAW double counting = 62046.12947373 -60422.21178871 entropy T*S EENTRO = -0.02976083 eigenvalues EBANDS = -2346.54569174 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.88851169 eV energy without entropy = -408.85875086 energy(sigma->0) = -408.87859141 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14423 total energy-change (2. order) : 0.2741197E-01 (-0.2202354E-01) number of electron 674.0000009 magnetization 32.3772129 augmentation part 200.1168997 magnetization 23.5635409 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.033024 electrons x Angstroem Tr[quadrupol] -14411.927650 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000032 eV added-field ion interaction 1.065736 eV (added to PSCEN) Broyden mixing: rms(total) = 0.45434E+00 rms(broyden)= 0.45432E+00 rms(prec ) = 0.46716E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0804 5.7029 5.6636 2.3282 1.5740 1.5740 1.0471 1.0471 0.7744 0.7744 0.5638 0.5638 0.6012 0.6012 0.5188 0.4107 0.4107 0.1212 0.3095 0.2862 0.2550 0.2377 0.1931 0.2028 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1354.71799690 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403082.92792680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.15217051 PAW double counting = 62103.08867987 -60479.80477679 entropy T*S EENTRO = -0.01354306 eigenvalues EBANDS = -2363.18862328 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.86109972 eV energy without entropy = -408.84755666 energy(sigma->0) = -408.85658536 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14367 total energy-change (2. order) :-0.2526086E+00 (-0.1602618E-01) number of electron 674.0000009 magnetization 33.4692901 augmentation part 200.1239714 magnetization 23.5647385 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.061064 electrons x Angstroem Tr[quadrupol] -14411.433701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000109 eV added-field ion interaction 1.970646 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56413E+00 rms(broyden)= 0.56412E+00 rms(prec ) = 0.57266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0672 6.3942 5.5954 2.3445 1.5525 1.5525 1.0686 1.0686 0.7727 0.7727 0.5654 0.5654 0.6132 0.6132 0.4932 0.4118 0.4118 0.1212 0.3108 0.2861 0.2574 0.2377 0.1931 0.2028 0.1684 0.1077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1355.62282897 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403076.72336823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.36690191 PAW double counting = 62095.82105341 -60472.43864855 entropy T*S EENTRO = -0.01030206 eigenvalues EBANDS = -2370.86709672 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.11370834 eV energy without entropy = -409.10340628 energy(sigma->0) = -409.11027432 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10384 total energy-change (2. order) :-0.1857143E+00 (-0.9995622E-03) number of electron 674.0000009 magnetization 24.6769368 augmentation part 200.1283158 magnetization 14.5530202 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.089941 electrons x Angstroem Tr[quadrupol] -14411.019809 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000237 eV added-field ion interaction 2.902540 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60397E+00 rms(broyden)= 0.60397E+00 rms(prec ) = 0.61102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9996 7.1240 2.7857 2.2666 1.6651 1.6651 0.9791 1.0601 1.0601 0.7761 0.7761 0.6258 0.6258 0.5665 0.5665 0.5672 0.4228 0.4228 0.1212 0.3141 0.2862 0.2714 0.2371 0.2410 0.1931 0.2028 0.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.55459553 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403071.21737061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.24621285 PAW double counting = 62103.70547597 -60480.34944603 entropy T*S EENTRO = -0.00726598 eigenvalues EBANDS = -2377.34654730 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.29942265 eV energy without entropy = -409.29215667 energy(sigma->0) = -409.29700066 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 16115 total energy-change (2. order) :-0.1188830E+01 (-0.5374926E-01) number of electron 674.0000009 magnetization 18.5936145 augmentation part 200.0950714 magnetization 11.1947033 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.198015 electrons x Angstroem Tr[quadrupol] -14414.931468 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001147 eV added-field ion interaction -4.617852 eV (added to PSCEN) Broyden mixing: rms(total) = 0.50305E+00 rms(broyden)= 0.50303E+00 rms(prec ) = 0.52724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0707 9.3118 1.9370 1.9370 2.1708 1.7283 1.7283 1.1614 1.1614 0.7778 0.7778 0.6755 0.6755 0.5612 0.5612 0.5272 0.4365 0.4365 0.1212 0.3740 0.3040 0.2867 0.2499 0.2376 0.1931 0.1684 0.2029 0.2053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.03329368 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403120.72549980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.79510593 PAW double counting = 62032.54229429 -60408.97531948 entropy T*S EENTRO = -0.01859939 eigenvalues EBANDS = -2320.25445106 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.48825290 eV energy without entropy = -410.46965351 energy(sigma->0) = -410.48205310 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15849 total energy-change (2. order) :-0.8086001E+00 (-0.3491209E-01) number of electron 674.0000009 magnetization 12.6671745 augmentation part 200.0379148 magnetization 7.9888007 DIPCOR: dipole corrections for dipol direction 3 min pos 264, dipolmoment 0.000000 0.000000 -0.369622 electrons x Angstroem Tr[quadrupol] -14417.392401 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003997 eV added-field ion interaction -22.956462 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55744E+00 rms(broyden)= 0.55742E+00 rms(prec ) = 0.59208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1988 12.8843 2.0091 2.0091 2.0929 1.9175 1.9175 1.2292 1.2292 0.7814 0.7814 0.6801 0.6801 0.5505 0.5505 0.5395 0.5153 0.5153 0.4012 0.1212 0.3371 0.3022 0.2857 0.2494 0.2376 0.2028 0.1931 0.1684 0.1846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1330.69183315 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403157.67011362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94017962 PAW double counting = 62000.88577078 -60377.41960891 entropy T*S EENTRO = -0.02811578 eigenvalues EBANDS = -2264.81172118 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.29685302 eV energy without entropy = -411.26873723 energy(sigma->0) = -411.28748109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 15189 total energy-change (2. order) :-0.1024463E+01 (-0.2299424E-01) number of electron 674.0000009 magnetization 7.4099771 augmentation part 199.9694489 magnetization 5.2048570 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.545090 electrons x Angstroem Tr[quadrupol] -14419.201847 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008693 eV added-field ion interaction -41.986189 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54029E+00 rms(broyden)= 0.54027E+00 rms(prec ) = 0.55751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2668 15.6178 1.9096 1.9096 2.0941 2.0163 2.0163 1.2607 1.2607 0.7844 0.7844 0.6917 0.6917 0.5512 0.5512 0.5502 0.5311 0.5311 0.1212 0.3824 0.3824 0.3023 0.2855 0.2755 0.2516 0.2378 0.2028 0.1931 0.1684 0.1825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1311.65741062 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403185.50002903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.81797429 PAW double counting = 61971.49527786 -60348.11135590 entropy T*S EENTRO = -0.00564520 eigenvalues EBANDS = -2217.78987121 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.32131564 eV energy without entropy = -412.31567044 energy(sigma->0) = -412.31943391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 14144 total energy-change (2. order) :-0.7408423E+00 (-0.9968842E-02) number of electron 674.0000009 magnetization 6.0561425 augmentation part 199.9589261 magnetization 4.9710707 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.687247 electrons x Angstroem Tr[quadrupol] -14420.626878 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013818 eV added-field ion interaction -57.036966 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37600E+00 rms(broyden)= 0.37600E+00 rms(prec ) = 0.39079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2409 15.9734 1.8979 1.8979 2.0748 2.0210 2.0210 1.2772 1.2772 0.7849 0.7849 0.6878 0.6878 0.5476 0.5476 0.5484 0.5271 0.5271 0.3796 0.3796 0.1212 0.3004 0.2852 0.2536 0.2536 0.2383 0.2028 0.1932 0.1938 0.1687 0.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.60150844 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403204.42069596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.97838817 PAW double counting = 61938.79061533 -60315.48056134 entropy T*S EENTRO = 0.01775153 eigenvalues EBANDS = -2183.66408703 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.06215792 eV energy without entropy = -413.07990945 energy(sigma->0) = -413.06807510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10593 total energy-change (2. order) :-0.3204592E+00 (-0.9411912E-03) number of electron 674.0000009 magnetization 5.6651830 augmentation part 199.9728094 magnetization 4.6910639 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.711068 electrons x Angstroem Tr[quadrupol] -14420.919456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014792 eV added-field ion interaction -59.013959 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30667E+00 rms(broyden)= 0.30667E+00 rms(prec ) = 0.32191E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2221 16.1248 1.9044 1.9044 2.0475 2.0475 2.0349 1.2821 1.2821 0.7840 0.7840 0.6896 0.6896 0.5427 0.5427 0.5564 0.4943 0.4943 0.3843 0.3843 0.1212 0.3729 0.3681 0.3026 0.2858 0.2479 0.1931 0.2028 0.2367 0.2309 0.1684 0.1818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.62354134 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403205.07805756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.60284747 PAW double counting = 61937.63766142 -60314.45754817 entropy T*S EENTRO = 0.01611772 eigenvalues EBANDS = -2180.84210224 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.38261709 eV energy without entropy = -413.39873480 energy(sigma->0) = -413.38798966 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10269 total energy-change (2. order) :-0.4311471E-01 (-0.3753451E-03) number of electron 674.0000009 magnetization 4.6715695 augmentation part 199.9867516 magnetization 3.7430553 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.711132 electrons x Angstroem Tr[quadrupol] -14420.934109 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014795 eV added-field ion interaction -59.019250 eV (added to PSCEN) Broyden mixing: rms(total) = 0.28289E+00 rms(broyden)= 0.28289E+00 rms(prec ) = 0.29916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 17.9283 2.3556 2.3556 1.8235 1.8235 1.8102 1.2443 1.2443 0.9069 0.9069 0.7751 0.7751 0.7459 0.7459 0.5549 0.5549 0.6148 0.4949 0.4949 0.3790 0.3790 0.1212 0.3063 0.2863 0.2798 0.2496 0.2377 0.2028 0.1931 0.1684 0.1846 0.1761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1294.61824825 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403202.06898738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.52424996 PAW double counting = 61943.62793484 -60320.57624218 entropy T*S EENTRO = 0.01464215 eigenvalues EBANDS = -2183.68050037 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.42573179 eV energy without entropy = -413.44037394 energy(sigma->0) = -413.43061251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12708 total energy-change (2. order) :-0.2062114E+00 (-0.1905935E-02) number of electron 674.0000009 magnetization 3.9305663 augmentation part 200.0281118 magnetization 3.1634551 DIPCOR: dipole corrections for dipol direction 3 min pos 270, dipolmoment 0.000000 0.000000 -0.720311 electrons x Angstroem Tr[quadrupol] -14420.968913 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015179 eV added-field ion interaction -57.631974 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22306E+00 rms(broyden)= 0.22306E+00 rms(prec ) = 0.24326E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3431 19.7875 2.4749 2.4749 1.6936 1.6936 1.6255 1.6255 1.5444 1.0191 1.0191 0.7844 0.7844 0.7308 0.7308 0.5575 0.5575 0.6146 0.5249 0.5249 0.4226 0.4226 0.1212 0.3351 0.3036 0.2862 0.2606 0.2377 0.2481 0.2028 0.1931 0.1831 0.1684 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1296.00513960 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403188.03796640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.19413302 PAW double counting = 61969.79419476 -60347.22782265 entropy T*S EENTRO = 0.00879937 eigenvalues EBANDS = -2198.48334386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.63194323 eV energy without entropy = -413.64074260 energy(sigma->0) = -413.63487635 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12656 total energy-change (2. order) :-0.1705836E+00 (-0.1831640E-02) number of electron 674.0000009 magnetization 3.3305596 augmentation part 200.0664506 magnetization 2.7045706 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.712638 electrons x Angstroem Tr[quadrupol] -14420.718264 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014858 eV added-field ion interaction -54.891731 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17547E+00 rms(broyden)= 0.17546E+00 rms(prec ) = 0.19468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 20.8367 2.4981 2.4981 1.9349 1.9349 1.6213 1.6213 1.4519 1.0467 1.0467 0.7868 0.7868 0.7122 0.7122 0.5606 0.5606 0.5939 0.5939 0.5468 0.4412 0.4412 0.1212 0.3414 0.3414 0.3066 0.2859 0.2377 0.2510 0.2510 0.2028 0.1931 0.1832 0.1684 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1298.74570354 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403168.34768299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.88563918 PAW double counting = 61988.40784242 -60366.28678397 entropy T*S EENTRO = 0.00561723 eigenvalues EBANDS = -2220.32778516 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.80252681 eV energy without entropy = -413.80814404 energy(sigma->0) = -413.80439922 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11482 total energy-change (2. order) :-0.1126433E+00 (-0.8316528E-03) number of electron 674.0000009 magnetization 2.5502918 augmentation part 200.0824736 magnetization 2.0381267 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.694404 electrons x Angstroem Tr[quadrupol] -14420.480841 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014107 eV added-field ion interaction -51.415458 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14565E+00 rms(broyden)= 0.14565E+00 rms(prec ) = 0.16374E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3741 21.8008 2.6430 2.6430 1.8831 1.8831 1.6107 1.6107 1.4792 1.1023 1.1023 0.7911 0.7911 0.7100 0.7100 0.6461 0.6461 0.5607 0.5607 0.5937 0.4656 0.4656 0.3708 0.3708 0.1212 0.3080 0.2870 0.2858 0.2509 0.2376 0.2447 0.2028 0.1931 0.1832 0.1684 0.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1302.22272783 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403153.71663456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.67926062 PAW double counting = 61992.70803240 -60370.77600640 entropy T*S EENTRO = 0.00359233 eigenvalues EBANDS = -2238.15106527 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.91517011 eV energy without entropy = -413.91876244 energy(sigma->0) = -413.91636756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10938 total energy-change (2. order) :-0.7781794E-01 (-0.5775125E-03) number of electron 674.0000009 magnetization 1.8475439 augmentation part 200.0890802 magnetization 1.4816471 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.680476 electrons x Angstroem Tr[quadrupol] -14420.358326 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013547 eV added-field ion interaction -48.353889 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13354E+00 rms(broyden)= 0.13354E+00 rms(prec ) = 0.15536E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 22.3800 2.7774 2.7774 1.8168 1.8168 1.6165 1.6165 1.4892 1.1531 1.1531 0.7939 0.7939 0.7216 0.7216 0.7108 0.7108 0.5582 0.5582 0.6013 0.4832 0.4832 0.3791 0.3791 0.1212 0.3143 0.2998 0.2860 0.2376 0.2524 0.2471 0.2028 0.1931 0.1945 0.1833 0.1684 0.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1305.28485713 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403142.84930970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.52816717 PAW double counting = 61992.31608016 -60370.45267696 entropy T*S EENTRO = 0.00065520 eigenvalues EBANDS = -2251.93568398 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.99298806 eV energy without entropy = -413.99364325 energy(sigma->0) = -413.99320646 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10927 total energy-change (2. order) :-0.6083070E-01 (-0.5274385E-03) number of electron 674.0000009 magnetization 1.1786948 augmentation part 200.0970909 magnetization 0.9533908 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.658282 electrons x Angstroem Tr[quadrupol] -14420.197090 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012677 eV added-field ion interaction -42.848668 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11141E+00 rms(broyden)= 0.11141E+00 rms(prec ) = 0.13391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3661 22.7393 2.9380 2.9380 1.6251 1.6251 1.7764 1.7764 1.4307 1.1606 1.1606 0.7958 0.7958 0.8034 0.8034 0.7457 0.7457 0.5572 0.5572 0.5492 0.5159 0.5159 0.4104 0.4104 0.1212 0.3364 0.2859 0.3011 0.2964 0.2377 0.2495 0.2495 0.2028 0.1931 0.1833 0.1684 0.1711 0.1729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1310.79094723 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403129.35332025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.38913257 PAW double counting = 61992.28396758 -60370.47430914 entropy T*S EENTRO = -0.00088429 eigenvalues EBANDS = -2270.80427539 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.05381876 eV energy without entropy = -414.05293447 energy(sigma->0) = -414.05352399 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11638 total energy-change (2. order) :-0.8750522E-01 (-0.7929983E-03) number of electron 674.0000009 magnetization 0.7074899 augmentation part 200.1139071 magnetization 0.6231118 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.604875 electrons x Angstroem Tr[quadrupol] -14419.541568 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010704 eV added-field ion interaction -35.762819 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84540E-01 rms(broyden)= 0.84538E-01 rms(prec ) = 0.10237E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 23.1840 3.1018 3.1018 1.6383 1.6383 1.6970 1.6970 1.6180 1.1140 1.1140 1.0429 1.0429 0.7872 0.7872 0.7442 0.7442 0.5587 0.5587 0.6059 0.6059 0.4820 0.4820 0.4216 0.1212 0.3601 0.3601 0.3054 0.2858 0.2890 0.2377 0.2507 0.2462 0.2028 0.1931 0.1833 0.1684 0.1713 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.87876970 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403105.06790463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.18921444 PAW double counting = 61998.34097607 -60376.64188479 entropy T*S EENTRO = -0.00213441 eigenvalues EBANDS = -2301.95328329 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.14132398 eV energy without entropy = -414.13918957 energy(sigma->0) = -414.14061251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11979 total energy-change (2. order) :-0.1356207E+00 (-0.9004885E-03) number of electron 674.0000009 magnetization 0.4969414 augmentation part 200.1369217 magnetization 0.5146174 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 -0.522623 electrons x Angstroem Tr[quadrupol] -14418.366441 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007991 eV added-field ion interaction -27.781116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64204E-01 rms(broyden)= 0.64201E-01 rms(prec ) = 0.76029E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 23.5818 3.2920 3.2920 1.6480 1.6480 1.9767 1.6526 1.6526 1.1535 1.1535 1.1146 1.1146 0.7893 0.7893 0.7361 0.7361 0.6596 0.6596 0.5589 0.5589 0.5088 0.4709 0.4709 0.1212 0.3758 0.3747 0.3138 0.3028 0.2859 0.2762 0.2377 0.2497 0.2463 0.2028 0.1931 0.1832 0.1684 0.1713 0.1678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.86318627 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403071.49898496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.93655941 PAW double counting = 62003.93387944 -60382.30775690 entropy T*S EENTRO = -0.00201310 eigenvalues EBANDS = -2343.31673776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.27694466 eV energy without entropy = -414.27493156 energy(sigma->0) = -414.27627363 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11568 total energy-change (2. order) :-0.1133099E+00 (-0.6362148E-03) number of electron 674.0000009 magnetization 0.5735874 augmentation part 200.1536147 magnetization 0.6199049 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 -0.442060 electrons x Angstroem Tr[quadrupol] -14417.147709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005717 eV added-field ion interaction -20.860716 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46674E-01 rms(broyden)= 0.46672E-01 rms(prec ) = 0.52945E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 23.6410 3.4809 3.4809 1.6498 1.6498 1.8037 1.7127 1.7127 1.5332 1.1384 1.1384 0.7907 0.7907 0.8630 0.7374 0.7374 0.7427 0.7427 0.5586 0.5586 0.5198 0.5198 0.4688 0.4282 0.3939 0.1212 0.3533 0.3052 0.2981 0.2858 0.2651 0.2377 0.2503 0.2455 0.2028 0.1931 0.1832 0.1684 0.1713 0.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.78585951 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403040.73449075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.73675781 PAW double counting = 62007.97297963 -60386.35499824 entropy T*S EENTRO = -0.00188488 eigenvalues EBANDS = -2380.90940058 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.39025456 eV energy without entropy = -414.38836968 energy(sigma->0) = -414.38962626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11490 total energy-change (2. order) :-0.7614227E-01 (-0.5240154E-03) number of electron 674.0000009 magnetization 0.6949915 augmentation part 200.1622062 magnetization 0.6863070 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.366736 electrons x Angstroem Tr[quadrupol] -14416.103800 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003935 eV added-field ion interaction -11.835176 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35155E-01 rms(broyden)= 0.35153E-01 rms(prec ) = 0.37079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3773 23.5196 3.6426 3.6426 1.6513 1.6513 1.9270 1.6077 1.6077 1.3164 1.3164 1.1988 1.1988 0.7904 0.7904 0.8379 0.8379 0.7368 0.7368 0.5585 0.5585 0.5961 0.5961 0.4830 0.4830 0.1212 0.3928 0.3718 0.3355 0.3051 0.2861 0.2911 0.2607 0.2377 0.2503 0.2450 0.2028 0.1931 0.1832 0.1684 0.1713 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1341.81318166 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -403014.05282613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.60253794 PAW double counting = 62014.34884227 -60392.72685877 entropy T*S EENTRO = -0.00210648 eigenvalues EBANDS = -2416.56409025 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.46639682 eV energy without entropy = -414.46429035 energy(sigma->0) = -414.46569466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11481 total energy-change (2. order) :-0.4178167E-01 (-0.4441240E-03) number of electron 674.0000009 magnetization 0.5965756 augmentation part 200.1679293 magnetization 0.5221688 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.308707 electrons x Angstroem Tr[quadrupol] -14414.987561 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002788 eV added-field ion interaction -8.120344 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35418E-01 rms(broyden)= 0.35416E-01 rms(prec ) = 0.37797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 23.4103 3.9950 3.9950 2.8833 1.6524 1.6524 1.6882 1.6882 1.5600 1.5600 1.1089 1.1089 0.7903 0.7903 0.7385 0.7385 0.8266 0.8266 0.5586 0.5586 0.6235 0.6235 0.4907 0.4907 0.1212 0.3984 0.3880 0.3499 0.3187 0.3061 0.2858 0.2913 0.2377 0.2532 0.2505 0.2447 0.2028 0.1931 0.1832 0.1684 0.1713 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.52916024 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402991.35448879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.52154887 PAW double counting = 62018.90991263 -60397.28282995 entropy T*S EENTRO = -0.00202955 eigenvalues EBANDS = -2442.94437489 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.50817849 eV energy without entropy = -414.50614895 energy(sigma->0) = -414.50750198 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12116 total energy-change (2. order) :-0.7580419E-01 (-0.6759309E-03) number of electron 674.0000009 magnetization 0.2333521 augmentation part 200.1771410 magnetization 0.1373718 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.239342 electrons x Angstroem Tr[quadrupol] -14413.445012 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001676 eV added-field ion interaction -6.295724 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30028E-01 rms(broyden)= 0.30026E-01 rms(prec ) = 0.32962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 23.5576 7.9871 3.0231 3.0231 1.6507 1.6507 1.7013 1.7013 1.6229 1.6229 1.0744 1.0744 0.7904 0.7904 0.9272 0.7392 0.7392 0.7712 0.7712 0.5586 0.5586 0.6002 0.6002 0.5009 0.5009 0.4047 0.1212 0.3714 0.3516 0.3071 0.2983 0.2858 0.2754 0.1931 0.2028 0.2377 0.2498 0.2498 0.2438 0.1832 0.1684 0.1713 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.35489298 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402962.13043560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.39327363 PAW double counting = 62022.85170664 -60401.24081049 entropy T*S EENTRO = -0.00181675 eigenvalues EBANDS = -2473.92571602 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.58398269 eV energy without entropy = -414.58216594 energy(sigma->0) = -414.58337710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11561 total energy-change (2. order) :-0.9471369E-01 (-0.4279522E-03) number of electron 674.0000009 magnetization -0.0501842 augmentation part 200.1826694 magnetization -0.0799985 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.208505 electrons x Angstroem Tr[quadrupol] -14412.162171 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001272 eV added-field ion interaction -13.571918 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30942E-01 rms(broyden)= 0.30942E-01 rms(prec ) = 0.35598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4783 23.7000 9.2563 2.9694 2.9694 1.6501 1.6501 1.7366 1.7366 1.6215 1.6215 1.0799 1.0799 1.1141 0.7905 0.7905 0.7388 0.7388 0.8069 0.8069 0.5585 0.5585 0.6048 0.6048 0.4868 0.4868 0.4425 0.1212 0.3802 0.3802 0.3340 0.3029 0.3010 0.2861 0.2722 0.1931 0.2028 0.2377 0.2507 0.2472 0.2433 0.1832 0.1684 0.1713 0.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.07910299 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402946.04751584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26351583 PAW double counting = 62026.73662331 -60405.18066873 entropy T*S EENTRO = -0.00192334 eigenvalues EBANDS = -2482.64275352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.67869637 eV energy without entropy = -414.67677303 energy(sigma->0) = -414.67805526 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10964 total energy-change (2. order) :-0.3782745E-01 (-0.1628207E-03) number of electron 674.0000009 magnetization -0.2037048 augmentation part 200.1819534 magnetization -0.1699815 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.208795 electrons x Angstroem Tr[quadrupol] -14412.299299 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001275 eV added-field ion interaction -9.230025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.26091E-01 rms(broyden)= 0.26090E-01 rms(prec ) = 0.28920E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4781 24.1088 7.4306 3.0198 1.5096 1.5096 2.0698 1.8269 1.8269 1.3226 1.3226 0.9558 0.9558 0.9915 0.7779 0.7779 0.7084 0.7084 0.6863 0.5676 0.5676 0.4889 0.4889 0.3910 0.3675 0.3443 0.3088 0.1640 0.1677 0.1714 0.1812 0.1960 0.2014 0.2014 0.2948 0.2570 0.2570 0.2705 0.2484 0.2378 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.42099185 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402944.28197189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.22692995 PAW double counting = 62027.46126039 -60405.91856588 entropy T*S EENTRO = -0.00180466 eigenvalues EBANDS = -2488.73828653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71652383 eV energy without entropy = -414.71471917 energy(sigma->0) = -414.71592228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12239 total energy-change (2. order) : 0.2735427E-01 (-0.3586735E-03) number of electron 674.0000009 magnetization -0.2022811 augmentation part 200.1700963 magnetization -0.1331658 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.279538 electrons x Angstroem Tr[quadrupol] -14413.177338 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002286 eV added-field ion interaction -10.689216 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20643E-01 rms(broyden)= 0.20639E-01 rms(prec ) = 0.23343E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4750 24.0699 7.9318 3.0341 2.1911 1.9236 1.9236 1.5110 1.5110 1.4111 1.4111 0.9869 0.9869 0.9026 0.7726 0.7726 0.7109 0.7109 0.6692 0.5824 0.5824 0.4956 0.4956 0.4418 0.3794 0.3573 0.3236 0.3082 0.1610 0.1676 0.1717 0.1800 0.1912 0.1912 0.2027 0.2929 0.2682 0.2607 0.2607 0.2484 0.2379 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.96079080 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402963.49992292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.31998022 PAW double counting = 62019.04119837 -60397.41944542 entropy T*S EENTRO = -0.00159727 eigenvalues EBANDS = -2468.20509627 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.68916956 eV energy without entropy = -414.68757229 energy(sigma->0) = -414.68863713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10704 total energy-change (2. order) :-0.2218454E-01 (-0.5805429E-04) number of electron 674.0000009 magnetization -0.2256724 augmentation part 200.1663667 magnetization -0.1553704 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.286658 electrons x Angstroem Tr[quadrupol] -14413.214372 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002404 eV added-field ion interaction -10.106215 eV (added to PSCEN) Broyden mixing: rms(total) = 0.15567E-01 rms(broyden)= 0.15566E-01 rms(prec ) = 0.18017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5019 24.1390 9.5704 3.0258 2.0834 2.0834 1.5045 1.5045 1.5103 1.5103 1.4814 1.0584 1.0584 0.9790 0.9790 0.7632 0.7632 0.7383 0.7383 0.6023 0.6023 0.5769 0.5018 0.5018 0.3941 0.3583 0.3583 0.1613 0.1677 0.1714 0.1794 0.1871 0.1916 0.2027 0.3094 0.2871 0.2871 0.2976 0.2700 0.2536 0.2481 0.2431 0.2374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.54367377 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402964.43246008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.30845561 PAW double counting = 62020.37788798 -60398.75339069 entropy T*S EENTRO = -0.00156614 eigenvalues EBANDS = -2467.86887747 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.71135410 eV energy without entropy = -414.70978795 energy(sigma->0) = -414.71083205 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11342 total energy-change (2. order) :-0.3808301E-01 (-0.9073358E-04) number of electron 674.0000009 magnetization -0.2028438 augmentation part 200.1592463 magnetization -0.1322528 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.295072 electrons x Angstroem Tr[quadrupol] -14412.712173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002547 eV added-field ion interaction -20.967509 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12848E-01 rms(broyden)= 0.12848E-01 rms(prec ) = 0.13263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5095 24.1630 10.4237 2.9970 2.3370 2.3370 1.4873 1.4873 1.6034 1.6034 1.2611 1.2611 1.0228 1.0228 0.7618 0.7618 0.8490 0.7285 0.7285 0.6591 0.6591 0.5550 0.5550 0.4512 0.4512 0.3823 0.3651 0.3413 0.1539 0.3135 0.1676 0.1746 0.1714 0.1842 0.1925 0.2027 0.2979 0.2865 0.2703 0.2553 0.2553 0.2474 0.2374 0.2430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.68223674 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402967.01126057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.28498131 PAW double counting = 62021.88873554 -60400.25715178 entropy T*S EENTRO = -0.00164818 eigenvalues EBANDS = -2454.45025310 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.74943710 eV energy without entropy = -414.74778892 energy(sigma->0) = -414.74888771 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10687 total energy-change (2. order) :-0.2470342E-01 (-0.3422275E-04) number of electron 674.0000009 magnetization -0.1548448 augmentation part 200.1576591 magnetization -0.0919554 DIPCOR: dipole corrections for dipol direction 3 min pos 273, dipolmoment 0.000000 0.000000 -0.303406 electrons x Angstroem Tr[quadrupol] -14412.438339 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002693 eV added-field ion interaction -26.991241 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10395E-01 rms(broyden)= 0.10394E-01 rms(prec ) = 0.11095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4978 24.0971 10.8097 2.9970 2.2382 2.2382 1.5042 1.5042 1.5608 1.5608 1.4800 1.1740 1.1740 0.9699 0.9699 0.7663 0.7663 0.7521 0.7521 0.7061 0.7061 0.5623 0.5623 0.4472 0.4472 0.4161 0.3866 0.3621 0.3421 0.1603 0.1676 0.1713 0.1808 0.1888 0.1903 0.2025 0.3099 0.2956 0.2715 0.2653 0.2653 0.2374 0.2514 0.2474 0.2428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.65835808 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402968.13497222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.26651321 PAW double counting = 62021.98724349 -60400.35602075 entropy T*S EENTRO = -0.00170222 eigenvalues EBANDS = -2447.30848304 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.77414053 eV energy without entropy = -414.77243830 energy(sigma->0) = -414.77357312 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10270 total energy-change (2. order) :-0.1411081E-01 (-0.1732232E-04) number of electron 674.0000009 magnetization -0.1198264 augmentation part 200.1592322 magnetization -0.0680988 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.308964 electrons x Angstroem Tr[quadrupol] -14412.300227 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002793 eV added-field ion interaction -30.251132 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84270E-02 rms(broyden)= 0.84268E-02 rms(prec ) = 0.97382E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2397 14.6802 7.5847 2.8188 2.2831 2.2831 1.5926 1.5926 1.4896 1.3182 1.3182 0.7753 0.7753 0.8999 0.7095 0.7028 0.7028 0.6633 0.6633 0.6284 0.6284 0.4974 0.3922 0.3658 0.3658 0.3568 0.1667 0.1675 0.1728 0.1778 0.2016 0.2016 0.2240 0.3174 0.3058 0.2953 0.2705 0.2585 0.2507 0.2467 0.2431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1323.39836796 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402968.61431918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.25376927 PAW double counting = 62021.10090186 -60399.47314760 entropy T*S EENTRO = -0.00172518 eigenvalues EBANDS = -2443.56702140 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.78825134 eV energy without entropy = -414.78652616 energy(sigma->0) = -414.78767628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10639 total energy-change (2. order) :-0.1377789E-01 (-0.1758762E-04) number of electron 674.0000009 magnetization -0.0726254 augmentation part 200.1605807 magnetization -0.0339437 DIPCOR: dipole corrections for dipol direction 3 min pos 276, dipolmoment 0.000000 0.000000 -0.315701 electrons x Angstroem Tr[quadrupol] -14412.326899 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002916 eV added-field ion interaction -30.910820 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75821E-02 rms(broyden)= 0.75818E-02 rms(prec ) = 0.94254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2440 14.7677 7.6037 3.2572 2.2808 2.2808 1.6621 1.6621 1.6191 1.3473 1.3473 0.7611 0.7611 0.9336 0.7799 0.7799 0.7080 0.6659 0.6659 0.6106 0.6106 0.4996 0.4357 0.3843 0.3657 0.3657 0.3577 0.1660 0.1675 0.1739 0.1739 0.2004 0.2004 0.3183 0.3065 0.2952 0.2247 0.2706 0.2546 0.2484 0.2459 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1322.73855705 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402969.85200258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24278501 PAW double counting = 62019.32392686 -60397.68974848 entropy T*S EENTRO = -0.00173519 eigenvalues EBANDS = -2441.67873482 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80202922 eV energy without entropy = -414.80029403 energy(sigma->0) = -414.80145082 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9671 total energy-change (2. order) :-0.5878122E-02 (-0.9426781E-05) number of electron 674.0000009 magnetization -0.0056015 augmentation part 200.1604599 magnetization 0.0205815 DIPCOR: dipole corrections for dipol direction 3 min pos 272, dipolmoment 0.000000 0.000000 -0.320759 electrons x Angstroem Tr[quadrupol] -14412.572954 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003010 eV added-field ion interaction -27.577960 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39570E-02 rms(broyden)= 0.39566E-02 rms(prec ) = 0.43195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2458 14.4235 8.2301 3.4502 2.3166 2.3166 1.6450 1.6450 1.7894 1.2466 1.2466 0.9729 0.9729 0.7653 0.7653 0.8942 0.6669 0.6669 0.6556 0.6556 0.6071 0.6071 0.5026 0.4011 0.3642 0.3642 0.3646 0.1581 0.1703 0.1703 0.1675 0.1869 0.2010 0.3252 0.3252 0.3039 0.2943 0.2248 0.2705 0.2507 0.2483 0.2459 0.2429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1326.07132232 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402971.36340053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24107599 PAW double counting = 62018.25926693 -60396.62040639 entropy T*S EENTRO = -0.00174123 eigenvalues EBANDS = -2443.50894737 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.80790734 eV energy without entropy = -414.80616611 energy(sigma->0) = -414.80732693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9455 total energy-change (2. order) :-0.4473098E-02 (-0.9123349E-05) number of electron 674.0000009 magnetization 0.0026975 augmentation part 200.1587656 magnetization 0.0108602 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.326577 electrons x Angstroem Tr[quadrupol] -14412.759166 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003120 eV added-field ion interaction -25.154989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27826E-02 rms(broyden)= 0.27823E-02 rms(prec ) = 0.35849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2689 14.2453 9.1057 3.7406 2.3222 2.3222 2.1721 1.6236 1.6236 1.2409 1.2409 1.1315 1.1315 0.7912 0.7912 0.8773 0.6665 0.6665 0.6702 0.6702 0.6007 0.6007 0.5702 0.5028 0.1589 0.1675 0.1705 0.1705 0.1876 0.2010 0.3914 0.3745 0.3580 0.3580 0.2244 0.3188 0.3188 0.3034 0.2947 0.2701 0.2517 0.2482 0.2458 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.49418354 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402972.84516098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24214514 PAW double counting = 62017.95013814 -60396.30358137 entropy T*S EENTRO = -0.00179146 eigenvalues EBANDS = -2444.46323638 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81238044 eV energy without entropy = -414.81058898 energy(sigma->0) = -414.81178329 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8303 total energy-change (2. order) :-0.2509554E-02 (-0.4479340E-05) number of electron 674.0000009 magnetization -0.0109571 augmentation part 200.1585096 magnetization -0.0070971 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.332454 electrons x Angstroem Tr[quadrupol] -14412.868188 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003233 eV added-field ion interaction -24.615739 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18709E-02 rms(broyden)= 0.18705E-02 rms(prec ) = 0.22024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2821 14.3465 9.4976 4.1042 2.4670 2.3685 2.3685 1.6278 1.6278 1.2225 1.2225 1.2440 0.7985 0.7985 0.9841 0.9841 0.7255 0.7255 0.6538 0.6538 0.6115 0.6115 0.6392 0.5057 0.4000 0.3834 0.3652 0.3652 0.3512 0.1589 0.1704 0.1704 0.1675 0.1872 0.2013 0.2239 0.3195 0.3104 0.2942 0.2992 0.2701 0.2509 0.2427 0.2482 0.2458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.03332033 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402974.26601635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24236768 PAW double counting = 62017.37365874 -60395.72498998 entropy T*S EENTRO = -0.00178219 eigenvalues EBANDS = -2443.58637116 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81488999 eV energy without entropy = -414.81310781 energy(sigma->0) = -414.81429593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7727 total energy-change (2. order) :-0.1648666E-02 (-0.3302900E-05) number of electron 674.0000009 magnetization 0.0001884 augmentation part 200.1587947 magnetization 0.0048119 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.336753 electrons x Angstroem Tr[quadrupol] -14412.910086 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003318 eV added-field ion interaction -24.934025 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16873E-02 rms(broyden)= 0.16869E-02 rms(prec ) = 0.18881E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2650 12.7175 9.5234 3.2783 2.3673 2.3673 1.6264 1.6264 1.8594 1.2345 1.1495 1.1495 0.8327 0.8327 0.6942 0.6942 0.7195 0.7195 0.6418 0.5837 0.5837 0.1455 0.4167 0.1859 0.1706 0.1685 0.1675 0.3858 0.3707 0.3314 0.3314 0.3395 0.3201 0.2956 0.2744 0.2698 0.2378 0.2527 0.2425 0.2474 0.2456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.71495011 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402975.18041696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24133219 PAW double counting = 62016.91110415 -60395.26189057 entropy T*S EENTRO = -0.00177586 eigenvalues EBANDS = -2442.35476465 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81653866 eV energy without entropy = -414.81476280 energy(sigma->0) = -414.81594671 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6683 total energy-change (2. order) :-0.4960811E-03 (-0.9489492E-06) number of electron 674.0000009 magnetization -0.0089840 augmentation part 200.1589129 magnetization -0.0072093 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.336765 electrons x Angstroem Tr[quadrupol] -14412.905537 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003318 eV added-field ion interaction -24.934909 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96617E-03 rms(broyden)= 0.96558E-03 rms(prec ) = 0.10940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2613 13.1244 9.5785 3.2687 2.3318 2.3318 1.6272 1.6272 1.9052 1.3680 1.1513 1.1513 0.8405 0.8405 0.7698 0.7698 0.7067 0.7067 0.6514 0.5860 0.5860 0.1269 0.4379 0.4379 0.1853 0.1710 0.1676 0.1676 0.3839 0.3476 0.3476 0.3513 0.3213 0.2922 0.2962 0.2328 0.2713 0.2635 0.2548 0.2422 0.2474 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.71406515 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402975.13545429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24074390 PAW double counting = 62016.94048680 -60395.29070941 entropy T*S EENTRO = -0.00178219 eigenvalues EBANDS = -2442.39930764 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81703474 eV energy without entropy = -414.81525255 energy(sigma->0) = -414.81644068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6477 total energy-change (2. order) :-0.5893868E-03 (-0.7795786E-06) number of electron 674.0000009 magnetization -0.0198233 augmentation part 200.1591755 magnetization -0.0167126 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.338392 electrons x Angstroem Tr[quadrupol] -14412.920552 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003350 eV added-field ion interaction -25.055411 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83011E-03 rms(broyden)= 0.82944E-03 rms(prec ) = 0.95483E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2729 13.1606 9.6027 3.4600 2.4194 2.4194 1.6642 1.6642 1.8597 1.8597 1.2106 1.2029 0.8154 0.8154 0.8313 0.8313 0.7040 0.7040 0.6566 0.6566 0.5873 0.5873 0.5184 0.1242 0.3874 0.3649 0.3501 0.3501 0.1853 0.1709 0.1675 0.1676 0.3177 0.3105 0.2970 0.2934 0.2712 0.2331 0.2549 0.2499 0.2489 0.2463 0.2416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.59353154 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402975.46724943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.23997627 PAW double counting = 62017.01728938 -60395.36951789 entropy T*S EENTRO = -0.00178903 eigenvalues EBANDS = -2441.94478790 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81762413 eV energy without entropy = -414.81583510 energy(sigma->0) = -414.81702778 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6790 total energy-change (2. order) :-0.5603179E-03 (-0.8916096E-06) number of electron 674.0000009 magnetization -0.0117692 augmentation part 200.1590822 magnetization -0.0067381 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.341131 electrons x Angstroem Tr[quadrupol] -14413.008094 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003404 eV added-field ion interaction -24.240381 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12360E-02 rms(broyden)= 0.12356E-02 rms(prec ) = 0.13063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2704 13.1057 9.7460 3.6094 1.6371 1.6371 2.4398 2.4398 2.0100 2.0100 1.2845 1.2845 0.8478 0.8478 0.8788 0.8788 0.7192 0.7192 0.6554 0.6554 0.5881 0.5881 0.5234 0.1233 0.3973 0.3686 0.3686 0.1855 0.1709 0.1675 0.1679 0.3333 0.3333 0.3190 0.3030 0.2961 0.2233 0.2712 0.2363 0.2613 0.2538 0.2486 0.2465 0.2460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1329.40850731 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402976.25408236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24036774 PAW double counting = 62017.22900868 -60395.58390200 entropy T*S EENTRO = -0.00178980 eigenvalues EBANDS = -2441.97121696 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81818445 eV energy without entropy = -414.81639465 energy(sigma->0) = -414.81758785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4996 total energy-change (2. order) :-0.1525137E-03 (-0.2783967E-06) number of electron 674.0000009 magnetization -0.0078927 augmentation part 200.1589222 magnetization -0.0046194 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.342299 electrons x Angstroem Tr[quadrupol] -14412.967084 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003428 eV added-field ion interaction -25.344702 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83485E-03 rms(broyden)= 0.83420E-03 rms(prec ) = 0.98435E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2688 13.1139 9.6623 3.9015 1.6669 1.6669 2.4422 2.4422 2.1090 2.1090 1.3169 1.3169 0.8792 0.8792 0.9125 0.9125 0.7145 0.7145 0.6942 0.6212 0.6212 0.6058 0.5224 0.5224 0.1222 0.1684 0.1674 0.1710 0.1852 0.3834 0.3721 0.3419 0.3419 0.3411 0.3157 0.3031 0.2947 0.2210 0.2709 0.2344 0.2553 0.2460 0.2460 0.2493 0.2505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.30416318 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402976.54553268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24093316 PAW double counting = 62017.48805289 -60395.84428182 entropy T*S EENTRO = -0.00178912 eigenvalues EBANDS = -2440.57480550 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81833696 eV energy without entropy = -414.81654784 energy(sigma->0) = -414.81774059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4690 total energy-change (2. order) :-0.9315521E-04 (-0.1912874E-06) number of electron 674.0000009 magnetization -0.0034098 augmentation part 200.1589065 magnetization -0.0010534 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.342962 electrons x Angstroem Tr[quadrupol] -14412.922287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003441 eV added-field ion interaction -26.417035 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57190E-03 rms(broyden)= 0.57097E-03 rms(prec ) = 0.71393E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1841 11.2484 5.0027 5.0027 1.6500 1.6500 2.4627 2.1944 2.1944 1.4375 1.4375 1.1921 0.8294 0.8294 0.8466 0.8466 0.7246 0.6524 0.6524 0.5988 0.4976 0.1115 0.4036 0.3909 0.3759 0.3759 0.1672 0.1712 0.1822 0.1891 0.3460 0.3145 0.3063 0.2923 0.2997 0.2216 0.2709 0.2551 0.2465 0.2459 0.2459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1327.23181678 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402976.71512741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24119485 PAW double counting = 62017.47884152 -60395.83484016 entropy T*S EENTRO = -0.00178801 eigenvalues EBANDS = -2439.33345062 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81843012 eV energy without entropy = -414.81664211 energy(sigma->0) = -414.81783411 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5328 total energy-change (2. order) :-0.6369829E-04 (-0.2058459E-06) number of electron 674.0000009 magnetization -0.0020181 augmentation part 200.1588939 magnetization -0.0007086 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.342135 electrons x Angstroem Tr[quadrupol] -14413.709706 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003425 eV added-field ion interaction -11.041257 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10351E-02 rms(broyden)= 0.10345E-02 rms(prec ) = 0.15179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1792 11.2309 5.2239 5.2239 2.5552 2.3606 1.5913 1.5913 2.1448 1.4399 1.4399 1.2209 0.8279 0.8279 0.8246 0.8246 0.7680 0.7232 0.6087 0.6087 0.0450 0.5483 0.4821 0.4008 0.3898 0.3718 0.3718 0.1673 0.1712 0.1822 0.1869 0.2095 0.3351 0.3145 0.3038 0.2924 0.2808 0.2697 0.2530 0.2454 0.2457 0.2457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.60761083 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402976.95574838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24158178 PAW double counting = 62017.40364560 -60395.75910924 entropy T*S EENTRO = -0.00178620 eigenvalues EBANDS = -2454.46961114 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81849381 eV energy without entropy = -414.81670761 energy(sigma->0) = -414.81789841 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2805 total energy-change (2. order) :-0.8877956E-05 (-0.2174776E-07) number of electron 674.0000009 magnetization -0.0020181 augmentation part 200.1588939 magnetization -0.0007086 DIPCOR: dipole corrections for dipol direction 3 min pos 247, dipolmoment 0.000000 0.000000 -0.341688 electrons x Angstroem Tr[quadrupol] -14414.072727 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003416 eV added-field ion interaction -3.890521 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.75835637 Ewald energy TEWEN = 352996.16428962 -Hartree energ DENC = -402976.96990476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.24161632 PAW double counting = 62017.40831655 -60395.76366056 entropy T*S EENTRO = -0.00178630 eigenvalues EBANDS = -2461.60636326 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81850269 eV energy without entropy = -414.81671639 energy(sigma->0) = -414.81790726 -------------------------------------------------------------------------------------------------------- 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 -73.7441 2 -73.7331 3 -73.7394 4 -73.7429 5 -73.7470 6 -73.7461 7 -73.7443 8 -73.7494 9 -73.7475 10 -73.7338 11 -73.7416 12 -73.7300 13 -73.7439 14 -73.7348 15 -73.7495 16 -73.7413 17 -74.2537 18 -74.2681 19 -74.2544 20 -74.2566 21 -74.2488 22 -74.2674 23 -74.2560 24 -74.2778 25 -74.2616 26 -74.2552 27 -74.2561 28 -74.2525 29 -74.2663 30 -74.2588 31 -74.2575 32 -74.2704 33 -74.2877 34 -74.2527 35 -74.2847 36 -74.2605 37 -74.2466 38 -74.2437 39 -74.2536 40 -74.2527 41 -74.2635 42 -74.2601 43 -74.2616 44 -74.2605 45 -74.2493 46 -74.2594 47 -74.2762 48 -74.2470 49 -73.7867 50 -73.7130 51 -73.7706 52 -73.7358 53 -73.7737 54 -73.7246 55 -73.7591 56 -73.7467 57 -73.7361 58 -73.7449 59 -73.7387 60 -73.7548 61 -73.7586 62 -73.7812 63 -73.7342 64 -73.7439 65 -38.3717 66 -38.9425 67 -39.5833 68 -39.9962 69 -75.8919 70 -76.0192 71 -77.6886 72 -77.1679 73 -95.2461 E-fermi : -0.0912 XC(G=0): -5.1499 alpha+bet : -5.3896 Fermi energy: -0.0911802845 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3117 1.00000 2 -21.9518 1.00000 3 -20.6317 1.00000 4 -19.4555 1.00000 5 -11.0353 1.00000 6 -9.6918 1.00000 7 -8.7669 1.00000 8 -8.6991 1.00000 9 -8.3281 1.00000 10 -7.8562 1.00000 11 -7.8551 1.00000 12 -7.8521 1.00000 13 -7.8486 1.00000 14 -7.8471 1.00000 15 -7.8437 1.00000 16 -7.6580 1.00000 17 -7.5405 1.00000 18 -7.2151 1.00000 19 -7.1670 1.00000 20 -6.9225 1.00000 21 -6.9215 1.00000 22 -6.9186 1.00000 23 -6.7806 1.00000 24 -6.7789 1.00000 25 -6.7777 1.00000 26 -6.7737 1.00000 27 -6.7662 1.00000 28 -6.7628 1.00000 29 -6.7601 1.00000 30 -6.7563 1.00000 31 -6.7556 1.00000 32 -6.3242 1.00000 33 -6.3175 1.00000 34 -6.3155 1.00000 35 -6.1933 1.00000 36 -6.0284 1.00000 37 -6.0211 1.00000 38 -6.0182 1.00000 39 -6.0169 1.00000 40 -6.0121 1.00000 41 -6.0099 1.00000 42 -6.0070 1.00000 43 -6.0049 1.00000 44 -6.0035 1.00000 45 -6.0005 1.00000 46 -5.9999 1.00000 47 -5.9989 1.00000 48 -5.9932 1.00000 49 -5.9923 1.00000 50 -5.9851 1.00000 51 -5.9196 1.00000 52 -5.9099 1.00000 53 -5.9041 1.00000 54 -5.8516 1.00000 55 -5.8486 1.00000 56 -5.8467 1.00000 57 -5.8448 1.00000 58 -5.8443 1.00000 59 -5.8400 1.00000 60 -5.6930 1.00000 61 -5.6612 1.00000 62 -5.6534 1.00000 63 -5.6509 1.00000 64 -5.6489 1.00000 65 -5.6439 1.00000 66 -5.5363 1.00000 67 -5.5326 1.00000 68 -5.5251 1.00000 69 -5.5227 1.00000 70 -5.5221 1.00000 71 -5.5188 1.00000 72 -5.4657 1.00000 73 -5.1829 1.00000 74 -5.1800 1.00000 75 -5.1774 1.00000 76 -5.1763 1.00000 77 -5.1739 1.00000 78 -5.1680 1.00000 79 -5.0969 1.00000 80 -5.0838 1.00000 81 -5.0754 1.00000 82 -5.0280 1.00000 83 -5.0248 1.00000 84 -5.0185 1.00000 85 -5.0143 1.00000 86 -5.0110 1.00000 87 -5.0074 1.00000 88 -4.9799 1.00000 89 -4.9769 1.00000 90 -4.9743 1.00000 91 -4.9705 1.00000 92 -4.9696 1.00000 93 -4.9678 1.00000 94 -4.8553 1.00000 95 -4.7047 1.00000 96 -4.5841 1.00000 97 -4.5795 1.00000 98 -4.5650 1.00000 99 -4.5608 1.00000 100 -4.5571 1.00000 101 -4.5464 1.00000 102 -4.5189 1.00000 103 -4.5128 1.00000 104 -4.5113 1.00000 105 -4.5081 1.00000 106 -4.5057 1.00000 107 -4.5031 1.00000 108 -4.5011 1.00000 109 -4.4983 1.00000 110 -4.4970 1.00000 111 -4.4950 1.00000 112 -4.4885 1.00000 113 -4.4499 1.00000 114 -4.3807 1.00000 115 -4.3727 1.00000 116 -4.3691 1.00000 117 -4.3673 1.00000 118 -4.3660 1.00000 119 -4.3590 1.00000 120 -4.1449 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INCAR file will overwrite the defaults for pbe. 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-.990E+01 0.201E-03 0.160E-03 -.122E-01 ----------------------------------------------------------------------------------------------- -.404E+02 -.131E+02 -.320E+01 -.171E-12 0.000E+00 -.750E-11 0.405E+02 0.131E+02 0.820E-01 -.107E-02 0.136E-02 0.313E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.00288 6.36701 0.01941 0.003870 -0.002080 -0.007636 9.61919 8.76702 0.01395 0.004922 -0.004794 0.002444 8.23379 6.36750 0.01915 -0.002486 -0.005531 -0.028700 6.84545 8.76797 0.02340 -0.001260 -0.003416 -0.014421 12.38809 3.96510 0.02115 0.006046 -0.003107 -0.012445 11.00530 1.56286 0.02944 -0.002058 -0.001289 -0.006061 9.61934 3.96491 0.02203 -0.001189 -0.004453 -0.019556 2.69091 1.56581 0.02260 0.000616 0.005669 0.005793 15.16017 8.76691 0.02696 0.003333 -0.002051 -0.005872 13.77228 6.36774 0.01571 0.002760 -0.000833 -0.007320 12.38813 8.76585 0.02050 0.002279 -0.003465 0.002220 5.45911 6.36738 0.01419 0.001302 -0.005880 -0.015561 8.23172 1.56179 0.02554 0.000505 0.001252 -0.004635 6.84777 3.96344 0.01835 -0.002305 -0.001215 -0.011628 5.46061 1.56371 0.02737 0.001716 0.000206 -0.002285 4.07398 3.96374 0.01961 0.003258 -0.001231 -0.017460 12.38914 7.16226 2.31739 0.002633 -0.002492 0.003257 11.00670 4.75904 2.31608 -0.001470 0.001355 -0.015529 9.62092 7.16512 2.31285 -0.002409 0.002343 -0.007292 13.77515 4.76117 2.30852 0.014482 0.003644 0.009946 11.00568 9.56147 2.32189 -0.002052 -0.001773 0.006722 4.08228 2.36419 2.32695 0.007014 0.010692 -0.005901 8.23738 9.56827 2.31251 -0.002207 -0.004328 0.003521 12.39724 2.35978 2.32237 0.002524 0.011587 0.003673 8.23484 4.75981 2.30839 -0.003979 0.012383 -0.020570 6.84495 7.16301 2.30707 0.006225 0.003409 -0.000515 5.46139 4.75902 2.30527 -0.004891 0.012032 0.009234 15.16032 7.16076 2.31222 0.006040 -0.002780 0.000931 9.62076 2.35675 2.31886 -0.000046 0.005457 -0.002305 13.77383 9.56183 2.32496 0.007662 0.001521 -0.004578 6.84730 2.36074 2.32243 -0.002672 -0.000813 -0.009557 16.54860 9.55976 2.32921 0.004130 -0.004442 -0.001797 5.46704 3.15823 4.58433 -0.032818 -0.008225 -0.072025 4.07028 5.55555 4.55289 0.019182 0.007370 -0.003875 2.68941 3.15546 4.57997 0.031527 0.012209 0.014411 12.38698 5.55261 4.57085 0.000231 0.008906 -0.017861 6.84596 0.75712 4.58764 0.005796 0.007842 -0.017631 11.00397 7.95914 4.58180 0.005049 0.011056 -0.023202 4.07613 0.76190 4.58465 0.001348 0.001056 -0.013642 13.77646 7.96511 4.57507 -0.001567 -0.006928 -0.009085 9.62685 5.55621 4.56187 0.002909 0.003073 -0.040613 8.24419 3.15135 4.56456 -0.025105 0.026014 0.002834 6.85105 5.56214 4.54602 0.003821 -0.020333 -0.000531 11.01335 3.14442 4.57434 -0.011499 0.025727 -0.021113 8.23213 7.97926 4.55644 0.008988 -0.001670 -0.023256 1.30487 0.76016 4.58738 0.004559 -0.003506 -0.024081 5.46145 7.96174 4.57806 -0.000572 -0.003261 -0.025204 9.62171 0.75539 4.58872 -0.005451 0.005557 -0.022032 6.84556 3.94580 6.82961 0.031789 0.070461 0.081970 5.45503 1.54391 6.88986 0.020384 0.028883 -0.006271 4.04917 3.95351 6.85626 0.073535 0.042494 0.036588 8.23394 1.54774 6.88185 0.004525 0.053297 0.035918 5.46076 6.36682 6.82771 0.018727 -0.006364 -0.045604 15.15713 8.75862 6.89004 0.011045 -0.001561 -0.010446 13.75935 6.36484 6.84353 0.007163 0.007878 0.011802 12.38795 8.75752 6.88797 0.000577 0.009070 -0.011076 2.68324 1.55055 6.89047 0.006353 0.001119 -0.014322 12.38419 3.95345 6.88085 0.003403 0.009967 -0.022097 11.00363 1.55084 6.89388 0.000214 0.009157 -0.027293 9.64192 3.95225 6.84976 -0.096956 -0.003621 0.050086 9.62108 8.76459 6.88303 -0.002906 -0.002161 -0.026837 8.25652 6.38881 6.80918 -0.052950 -0.073857 0.042310 6.84973 8.76432 6.88416 -0.000726 -0.010779 -0.029200 11.00723 6.35970 6.88164 0.002987 0.003867 -0.041945 8.28697 3.72044 9.34628 -1.984029 4.118256 -0.273612 8.12550 5.40807 8.76405 -0.531782 -0.692753 0.639368 5.55290 4.81439 9.51318 0.730676 0.204876 0.158883 4.68531 6.12273 9.47750 0.173534 0.445107 0.203119 7.64515 4.78359 9.42989 1.750252 -2.129650 -3.448807 4.67626 5.17254 9.31314 -0.976950 -0.575166 -0.343932 8.73114 3.62887 10.94778 2.741131 -1.564249 -1.006768 6.42007 4.89801 11.51618 0.811110 -0.255127 -0.564643 7.60223 4.04896 11.67901 -2.799796 0.230392 5.083595 ----------------------------------------------------------------------------------- total drift: -0.000367 0.000187 0.007900 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -452.5358434337 eV energy without entropy= -452.5340571341 energy(sigma->0) = -452.53524800 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 7.203 7.791 3 0.375 0.214 7.203 7.791 4 0.375 0.214 7.203 7.792 5 0.375 0.214 7.202 7.792 6 0.376 0.214 7.203 7.793 7 0.375 0.214 7.203 7.792 8 0.376 0.214 7.202 7.792 9 0.375 0.214 7.202 7.792 10 0.375 0.214 7.203 7.791 11 0.375 0.214 7.202 7.791 12 0.374 0.213 7.204 7.791 13 0.375 0.214 7.202 7.792 14 0.375 0.213 7.203 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 7.198 7.835 18 0.366 0.274 7.197 7.836 19 0.365 0.273 7.198 7.836 20 0.366 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 7.196 7.835 25 0.366 0.274 7.198 7.837 26 0.365 0.273 7.198 7.837 27 0.366 0.274 7.198 7.838 28 0.365 0.273 7.198 7.836 29 0.366 0.274 7.197 7.836 30 0.365 0.273 7.197 7.835 31 0.365 0.273 7.198 7.836 32 0.366 0.273 7.196 7.835 33 0.366 0.275 7.192 7.833 34 0.366 0.274 7.199 7.839 35 0.366 0.275 7.193 7.835 36 0.365 0.273 7.198 7.836 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 7.836 40 0.365 0.273 7.198 7.836 41 0.367 0.274 7.198 7.839 42 0.366 0.274 7.197 7.838 43 0.367 0.275 7.198 7.840 44 0.366 0.274 7.198 7.839 45 0.366 0.273 7.201 7.841 46 0.366 0.274 7.197 7.837 47 0.366 0.274 7.194 7.834 48 0.365 0.273 7.199 7.837 49 0.365 0.215 7.213 7.793 50 0.374 0.213 7.206 7.794 51 0.364 0.212 7.207 7.784 52 0.375 0.215 7.204 7.795 53 0.368 0.215 7.213 7.797 54 0.375 0.214 7.205 7.793 55 0.377 0.216 7.207 7.800 56 0.376 0.215 7.201 7.793 57 0.375 0.215 7.203 7.793 58 0.376 0.215 7.203 7.794 59 0.375 0.215 7.202 7.792 60 0.376 0.217 7.211 7.804 61 0.377 0.217 7.200 7.794 62 0.383 0.226 7.218 7.826 63 0.375 0.214 7.203 7.793 64 0.375 0.215 7.203 7.794 65 0.867 0.369 0.187 1.423 66 1.124 0.620 0.308 2.053 67 1.176 0.670 0.362 2.208 68 1.191 0.647 0.361 2.198 69 0.153 0.623 0.000 0.776 70 0.147 0.643 0.000 0.789 71 0.156 0.631 0.000 0.787 72 0.157 0.619 0.000 0.776 73 0.525 0.686 0.127 1.339 -------------------------------------------------- tot 29.18 21.13 462.20 512.52 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): 5868.762 User time (sec): 4697.610 System time (sec): 1171.153 Elapsed time (sec): 5877.777 Maximum memory used (kb): 212784. Average memory used (kb): N/A Minor page faults: 190007 Major page faults: 7 Voluntary context switches: 3726